Glycerolysis of sardine oil catalyzed by a water dependent lipase in different tert-alcohols as reaction medium

Directory of Open Access Journals (Sweden)

Solaesa, Á. G.

2015-12-01

Full Text Available The production of monoacylglycerol rich in polyunsaturated fatty acids (PUFA via enzymatic glycerolysis of sardine oil in a homogeneous system was evaluated. Reactions were conducted in two different tert-alcohols. Based on the phase equilibrium data, the amount of solvent added to create a homogeneous system has been calculated and optimized. The immobilized lipase used in this work was Lipozyme RM IM from Rhizomucor miehei, a water dependent lipase. The amount of water added as well as other reaction parameters were studied to evaluate the optimum conditions for monoacylglycerol obtencion. An initial reactant mole ratio glycerol to sardine oil 3:1, 12 wt% of water based on glycerol content and 10 wt% of lipase loading (based on weight of reactants, achieved a MAG yield of around 70%, with nearly 28 wt% PUFA, with low free fatty acid content (lower than 18 wt%.En este trabajo se ha estudiado la producción de monoacilglicéridos, ricos en ácidos grasos poliinsaturados (AGPI, mediante glicerolisis enzimática de aceite de sardina. La reacción se ha llevado a cabo en dos tert-alcoholes para conseguir de esta forma un medio homogéneo de reacción. La cantidad de disolvente añadida al medio de reacción se ha optimizado y calculado en base al equilibrio de fases de los componentes del sistema. La lipasa empleada como biocatalizador ha sido la enzima inmovilizada Lipozyme RM IM de Rhizomucor miehei, una lipasa dependiente de agua. Se ha estudiado el efecto de distintos parámetros cinéticos, así como de la cantidad de agua añadida al medio de reacción, en la producción de monoacilglicéridos. De los resultados obtenidos, se puede concluir que, para una relación molar inicial de reactantes glicerol:aceite de sardina de 3:1, un 12 % en peso de agua en base al glicerol y un 10 % en peso de lipasa, en base al peso de reactantes; se puede llegar a conseguir un rendimiento en monoacilglicéridos alrededor del 70 % en peso, con casi un 28 % en

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

Directory of Open Access Journals (Sweden)

Xiaojin Li

2013-01-01

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

Theoretical Characterization of Enclosures

Czech Academy of Sciences Publication Activity Database

Rohn, Jiří

2016-01-01

Roč. 21, October (2016), s. 140-145 ISSN 1573-1340 Institutional support: RVO:67985807 Keywords : interval linear equations * solution set * enclosure * component * characterization Subject RIV: BA - General Mathematics http://interval.louisiana.edu/reliable-computing-journal/volume-21/reliable-computing-21-pp-140-145.pdf

Synthesis, crystal growth, characterization and theoretical studies of 4-aminobenzophenonium picrate

Science.gov (United States)

Aditya Prasad, A.; Muthu, K.; Rajasekar, M.; Meenatchi, V.; Meenakshisundaram, S. P.

2015-01-01

Single crystals of 4-aminobenzophenonium picrate (4ABPP) were grown by slow evaporation of a mixed solvent system methanol-acetone (1:1,v/v) containing equimolar quantities of picric acid and 4-aminobenzophenone. The proton and carbon signals are confirmed by nuclear magnetic resonance spectroscopy. The various functional groups present in the molecule are identified by FT-IR analysis. Optimized geometry, first-order molecular hyperpolarizability (β), polarizability (α), bond length, bond angles and excited state energy from theoretical UV were derived by Hartree-Fock calculations. The complete assignment of the vibrational modes for 4-aminobenzophenonium picrate was performed by the scaled quantum mechanics force field (SQMFF) methodology using potential energy distribution. Natural bond orbital (NBO) calculations were employed to study the stabilities arising from charge delocalization and intermolecular interactions of 4ABPP. The atomic charge distributions of the various atoms present in 4ABPP are obtained by Mulliken charge population analysis. The as-grown crystal is further characterized by thermal and optical absorbance studies.

Detailed Theoretical Characterization of a Transcritical CO2 Direct Expansion Ground Source Heat Pump Water Heater

Directory of Open Access Journals (Sweden)

Parham Eslami-Nejad

2018-02-01

Full Text Available A new avenue in modern heat pump technology is related to the use of natural refrigerants such as carbon dioxide (CO2. The use of CO2 in direct expansion ground source heat pumps (DX-GSHP has also gained significant interest as it offers opportunities for cost reduction of the ground loop, albeit some challenges remain in their development, design and use. To address these challenges and to characterize CO2-DX-GSHP performance for water heating applications, a detailed theoretical model and a fully-instrumented test apparatus was developed and built at CanmetENERGY Research Laboratory. The theoretical model was validated against a set of experimental results and adopted to investigate the performance of the system over a wide operating range. Validation results showed that the model predicts the experimental results within the measurement uncertainty. A detailed system performance analysis was also performed using the theoretical model to understand the system behavior and explore the actions required for performance improvement in future installations. The results of the analysis showed that improper design and control of some components, such as the gas cooler and ground heat exchanger can degrade the system performance by up to 25%, and the heat pump heating capacity by 7.5%.

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

Directory of Open Access Journals (Sweden)

Majid Rezaeivala

2016-11-01

Full Text Available A new asymmetrical tripodal amine, [H3L2]Br3 containing morpholine moiety was prepared from reacting of one equivalent of N-(3-aminopropylmorpholine and two equivalents of tosylaziridine, followed by detosylation with HBr/CH3COOH. The products were characterized by various spectroscopic methods such as FAB-MS, elemental analysis, 1H and 13C NMR spectroscopy. The crystal structure of the hydrobromide salt of the latter amine, [H3L2]Br3, was also determined. For triprotonated form of the ligand L2 we can consider several microspecies and/or conformers. A theoretical study at B3LYP/6-31G∗∗ level of theory showed that the characterized microspecies is the most stable microspecies for the triprotonated form of the ligand. It was shown that the experimental NMR data for [H3L2]Br3 in solution have good correlation with the corresponding calculated data for the most stable microspecies of [H3L2]3+ in the gas phase.

Comprehensive Characterization of Palygorskite from Torrejon el Rubio (Spain) Based on Experimental Techniques and Theoretical DFT Studies

International Nuclear Information System (INIS)

Fernandez, A.M.; Timon, V.; Cubero, J. J.; Sanchez-Ledesma, D. M.; Gutierrez-Nebot, L.; Martinez, J. J.; Romero, C.; Labajo, M.; Melon, A.; Barrios, I.

2013-01-01

New data about the physico-chemical, microstructural and crystal-chemical properties of the mineral paligorskite from Torrejon el Rubio (Caceres, Spain) were obtained by a combination of experimental techniques (XRD, FRX, FTIR, TG-DSC, SEM and chemical analyses), as well as geometry optimization by means of the Density Functional Theory (DFT). This study demonstrates the applicability of the mixed theoretical-experimental work to characterize and understand the properties of clay minerals used in technological applications and environmental remediation. (Author)

Comprehensive Characterization of Palygorskite from Torrejon el Rubio (Spain) Based on Experimental Techniques and Theoretical DFT Studies

Energy Technology Data Exchange (ETDEWEB)

Fernandez, A.M.; Timon, V.; Cubero, J. J.; Sanchez-Ledesma, D. M.; Gutierrez-Nebot, L.; Martinez, J. J.; Romero, C.; Labajo, M.; Melon, A.; Barrios, I.

2013-10-01

New data about the physico-chemical, microstructural and crystal-chemical properties of the mineral paligorskite from Torrejon el Rubio (Caceres, Spain) were obtained by a combination of experimental techniques (XRD, FRX, FTIR, TG-DSC, SEM and chemical analyses), as well as geometry optimization by means of the Density Functional Theory (DFT). This study demonstrates the applicability of the mixed theoretical-experimental work to characterize and understand the properties of clay minerals used in technological applications and environmental remediation. (Author)

Molecular characterization of some new E. coli strains theoretically responsible for both intestinal and extraintestinal infections

Directory of Open Access Journals (Sweden)

Ghaleb Adwan

2016-06-01

Full Text Available Strains of E. coli are divided into 3 major groups; commensal strains, diarrheagenic (intestinal E. coli pathotypes and extraintestinal pathogenic E. coli. Extraintestinal pathogenic E. coli are unlike diarrheagenic pathotypes, they have not ability to cause intestinal disease in human, but they have normal ability for long-term colonization in the gut. This study aimed to spotlight on that intestinal and extraintestinal infections are not restricted to intestinal pathotypes and extraintestinal pathogenic E. coli, respectively. A total of 102 uropathogenic E. coli isolates were collected during 2012 and 2015. A multiplex PCR was used to detect phylogenetic groups, virulence factors for extraintestinal pathogenic E. coli and intestinal E. coli pathotypes genes. Results of this research showed that 12 (11.8% uropathogenic E. coli isolates had genes that are theoretically responsible for intestinal diseases, were 10 of these isolates belonged to phylogentic group D and 2 isolates to phylogentic group A. We conclude from these results, this is the first report on the molecular characterization of E. coli that theoretically can cause both intestinal and extraintestinal infections simultaneously. The presence of these strains has a great impact on public health. More studies are necessary before definitive conclusions if these strains are a different clone that theoretically have ability to cause both intestinal and extraintestinal infections and belonged to phylogenetic groups other than A and D. Products of diarrheagenic genes in UPEC strains need further studies to detect their effects in intestinal infections

Information theoretic description of networks

Science.gov (United States)

Wilhelm, Thomas; Hollunder, Jens

2007-11-01

We present a new information theoretic approach for network characterizations. It is developed to describe the general type of networks with n nodes and L directed and weighted links, i.e., it also works for the simpler undirected and unweighted networks. The new information theoretic measures for network characterizations are based on a transmitter-receiver analogy of effluxes and influxes. Based on these measures, we classify networks as either complex or non-complex and as either democracy or dictatorship networks. Directed networks, in particular, are furthermore classified as either information spreading and information collecting networks. The complexity classification is based on the information theoretic network complexity measure medium articulation (MA). It is proven that special networks with a medium number of links ( L∼n1.5) show the theoretical maximum complexity MA=(log n)2/2. A network is complex if its MA is larger than the average MA of appropriately randomized networks: MA>MAr. A network is of the democracy type if its redundancy Rdictatorship network. In democracy networks all nodes are, on average, of similar importance, whereas in dictatorship networks some nodes play distinguished roles in network functioning. In other words, democracy networks are characterized by cycling of information (or mass, or energy), while in dictatorship networks there is a straight through-flow from sources to sinks. The classification of directed networks into information spreading and information collecting networks is based on the conditional entropies of the considered networks ( H(A/B)=uncertainty of sender node if receiver node is known, H(B/A)=uncertainty of receiver node if sender node is known): if H(A/B)>H(B/A), it is an information collecting network, otherwise an information spreading network. Finally, different real networks (directed and undirected, weighted and unweighted) are classified according to our general scheme.

A Set Theoretical Approach to Maturity Models

DEFF Research Database (Denmark)

Lasrado, Lester; Vatrapu, Ravi; Andersen, Kim Normann

2016-01-01

characterized by equifinality, multiple conjunctural causation, and case diversity. We prescribe methodological guidelines consisting of a six-step procedure to systematically apply set theoretic methods to conceptualize, develop, and empirically derive maturity models and provide a demonstration......Maturity Model research in IS has been criticized for the lack of theoretical grounding, methodological rigor, empirical validations, and ignorance of multiple and non-linear paths to maturity. To address these criticisms, this paper proposes a novel set-theoretical approach to maturity models...

Fluorescein isothiocyanate: Molecular characterization by theoretical calculations

Energy Technology Data Exchange (ETDEWEB)

Casanovas, Jordi [Departament de Quimica, Escola Politecnica Superior, Universitat de Lleida, c/Jaume II No 69, Lleida E-25001 (Spain); Jacquemin, Denis [Laboratoire de Chimie Theorique Appliquee, Facultes Universitaires Notre-Dame de la Paix, rue de Bruxelles, 61, B-5000 Namur (Belgium)], E-mail: denis.jacquemin@fundp.ac.be; Perpete, Eric A. [Laboratoire de Chimie Theorique Appliquee, Facultes Universitaires Notre-Dame de la Paix, rue de Bruxelles, 61, B-5000 Namur (Belgium); Aleman, Carlos [Departament d' Enginyeria Quimica, E. T. S. d' Enginyeria Industrial de Barcelona, Universitat Politecnica de Catalunya, Diagonal 647, Barcelona E-08028 (Spain)], E-mail: carlos.aleman@upc.edu

2008-12-10

Quantum mechanical calculations have been used to investigate the conformation, molecular geometry, basicity and spectroscopic properties of fluorescein isothiocyanate in both the gas-phase and aqueous solution. Specifically, calculations have been performed considering the neutral, monoanionic and dianionic forms of this important fluorescent compound. Results reveal that for the neutral form multiple conformational states are possible, all them with significant contributions, and the stability of the different conformers is similar in the gas-phase and aqueous solution. Calculation of the excitation energies revealed that spectroscopic properties are very sensitive to the relaxation effect in solution. A good agreement has been reached obtained between the experimental and theoretical values derived from time-dependent density functional theory methods for the neutral form, whereas for charged species the calculations fail to accurately reproduce the measured trends.

Theoretical Study on Synchronous Characterization of Surface and Interfacial Mechanical Properties of Thin-Film/Substrate Systems with Residual Stress Based on Pressure Blister Test Technique

Directory of Open Access Journals (Sweden)

Zhi-xin Yang

2018-01-01

Full Text Available In this study, based on the pressure blister test technique, a theoretical study on the synchronous characterization of surface and interfacial mechanical properties of thin-film/substrate systems with residual stress was presented, where the problem of axisymmetric deformation of a blistering film with initial stress was analytically solved and its closed-form solution was presented. The expressions to determine Poisson’s ratios, Young’s modulus, and residual stress of surface thin films were derived; the work done by the applied external load and the elastic energy stored in the blistering thin film were analyzed in detail and their expressions were derived; and the interfacial adhesion energy released per unit delamination area of thin-film/substrate (i.e., energy release rate was finally presented. The synchronous characterization technique presented here has theoretically made a big step forward, due to the consideration for the residual stress in surface thin films.

Recombinant lipase immobilised on the cell surface of Bacillus halodurans Alk 36 exploiting the FliC protein

CSIR Research Space (South Africa)

Ramchuran, SO

2006-09-01

Full Text Available fermentations. Lipases have been well characterised and play a role in a number of processes which include detergents, glycerolysis of fats and oils, direct esterification, chiral resolution and acylate synthesis (Litthauer et al. 2002). The use of lipases...

Synthesis, thermogravimetric, spectroscopic and theoretical characterization of copper(II) complex with 4-chloro-2-nitrobenzenosulfonamide

Science.gov (United States)

Camí, G.; Chacón Villalba, E.; Di Santi, Y.; Colinas, P.; Estiu, G.; Soria, D. B.

2011-05-01

4-Chloro-2-nitrobenzenesulfonamide (ClNbsa) was purified and characterized. A new copper(II) complex, [Cu(ClNbsa) 2(NH 3) 2], has been prepared using the sulfonamide as ligand. The thermal behavior of both, the ligand and the Cu(II) complex, was investigated by thermogravimetric analyses (TG) and differential thermal analysis (DT), and the electronic characteristics analyzed by UV-VIS, FTIR, Raman and 1H NMR spectroscopies. The experimental IR, Raman and UV-VIS spectra have been assigned on the basis of DFT calculations at the B3LYP level of theory using the standard (6-31 + G ∗∗) basis set. The geometries have been fully optimized in vacuum and in modeled dimethylsulfoxide (DMSO) solvent, using for the latter a continuum solvation model that reproduced the experimental conditions of the UV-VIS spectroscopy. The theoretical results converged to stable conformations for the free sulfonamide and for the complex, suggesting for the latter a distorted square planar geometry in both environments.

Synthesis of high purity monoglycerides from crude glycerol and palm stearin

Directory of Open Access Journals (Sweden)

Pakamas Chetpattananondh

2008-07-01

Full Text Available The optimum conditions for the glycerolysis of palm stearin and crude glycerol derived from biodiesel process werefound to be a reaction temperature of 200oC with a molar ratio of crude glycerol to palm stearin of 2.5:1, and a reaction timeof 20 minutes. The yield and purity of monoglycerides obtained under these conditions was satisfactory as compared withthe glycerolysis of pure glycerol. To increase the purity of monoglycerides a two-step process, removal of residual glyceroland crystallization, was proposed instead of either vacuum or molecular distillation. Residual glycerol was removed byadding hydrochloric acid followed by washing with hot water. Optimum conditions for crystallization were achieved byusing isooctane as a solvent and a turbine impeller speed of 200 rpm at a crystallization temperature of 35oC. A purity notexceeding 99 percent of monoglycerides was obtained with monopalmitin as the major product.

2nd International Conference on Proof-Theoretic Semantics

CERN Document Server

Schroeder-Heister, Peter

2016-01-01

This volume is the first ever collection devoted to the field of proof-theoretic semantics. Contributions address topics including the systematics of introduction and elimination rules and proofs of normalization, the categorial characterization of deductions, the relation between Heyting's and Gentzen's approaches to meaning, knowability paradoxes, proof-theoretic foundations of set theory, Dummett's justification of logical laws, Kreisel's theory of constructions, paradoxical reasoning, and the defence of model theory. The field of proof-theoretic semantics has existed for almost 50 years, but the term itself was proposed by Schroeder-Heister in the 1980s. Proof-theoretic semantics explains the meaning of linguistic expressions in general and of logical constants in particular in terms of the notion of proof. This volume emerges from presentations at the Second International Conference on Proof-Theoretic Semantics in Tübingen in 2013, where contributing authors were asked to provide a self-contained descri...

Využití meandrového mikroreaktoru ke studiu enzymově katalyzované glycerolýzy

Czech Academy of Sciences Publication Activity Database

Drhová, Magdalena; Šabata, Stanislav; Sýkora, Jan; Hetflejš, Jiří; Křišťál, Jiří; Kuncová, Gabriela

2014-01-01

Roč. 108, č. 11 (2014), s. 1058-1066 ISSN 0009-2770 R&D Projects: GA AV ČR(CZ) IAAX08240901 Institutional support: RVO:67985858 Keywords : enzymatic glycerolysis * meandr microreactor * novozym 435 Subject RIV: CC - Organic Chemistry Impact factor: 0.272, year: 2014

An investigation on characterizing dense coal-water slurry with ultrasound: theoretical and experimental method

Energy Technology Data Exchange (ETDEWEB)

Xue, M.H.; Su, M.X.; Dong, L.L.; Shang, Z.T.; Cai, X.S. [Shanghai University of Science & Technology, Shanghai (China)

2010-07-01

Particle size distribution and concentration in particulate two-phase flow are important parameters in a wide variety of industrial areas. For the purpose of online characterization in dense coal-water slurries, ultrasonic methods have many advantages such as avoiding dilution, the capability for being used in real time, and noninvasive testing, while light-based techniques are not capable of providing information because optical methods often require the slurry to be diluted. In this article, the modified Urick equation including temperature modification, which can be used to determine the concentration by means of the measurement of ultrasonic velocity in a coal-water slurry, is evaluated on the basis of theoretical analysis and experimental study. A combination of the coupled-phase model and the Bouguer-Lambert-Beer law is employed in this work, and the attenuation spectrum is measured within the frequency region from 3 to 12 MHz. Particle size distributions of the coal-water slurry at different volume fractions are obtained with the optimum regularization technique. Therefore, the ultrasonic technique presented in this work brings the possibility of using ultrasound for online measurements of dense slurries.

Kontinuálně enzymová glycerolýza sojového oleje

Czech Academy of Sciences Publication Activity Database

Hetflejš, Jiří; Šabata, Stanislav; Sýkora, Jan; Kuncová, Gabriela; Vlček, T.

2011-01-01

Roč. 105, č. 9 (2011), s. 684-690 ISSN 0009-2770 R&D Projects: GA MPO 2A-3TP1/108 Institutional research plan: CEZ:AV0Z40720504 Keywords : soybean * enzymatic glycerolysis * catalyst Subject RIV: EI - Biotechnology ; Bionics Impact factor: 0.529, year: 2011

The synthesis, characterization, crystal structure and theoretical calculations of a new meso-BOBIPY substituted phthalonitrile

International Nuclear Information System (INIS)

Sen, Pinar; Yildiz, S. Zeki; Atalay, Yusuf; Dege, Necmi; Demirtas, Günes

2014-01-01

A novel 4-(2-meso-BOBIPY-phenoxy)phthalonitrile (6) derivative has been synthesized starting from BF 3 –OEt 2 complex and 4-(2-meso-dipyrromethene-phenoxy)phthalonitrile (5) which was prepared by the oxidation of 4-(2-meso-dipyrromethane-phenoxy)phthalonitrile (4). The final product exhibit noticeable spectroscopic properties which were examined by its absorption and fluorescence emission spectra. The original compounds prepared in the reaction pathway were characterized by the combination of FT-IR, 1 H and 13 C NMR, UV–vis, MS and HRMS spectral data. The final product (6) was obtained as single crystal which crystallized in the triclinic space group P-1 with a=7.9411 (6) Å, b=9.0150 (6) Å, c=14.419 (1) Å, α=74.917 (5)°, β=86.824 (6)°, γ=84.109 (5)° and Z=2. The crystal structure has intermolecular C–H···F–B and C–H···N interactions. These interactions construct bifurcated hydrogen bonds in the crystal structure. In this study, It has been calculated; molecular structure, vibrational frequencies, 1 H and 13 C NMR chemical shifts and HOMO and LUMO energies of the title compound by using B3LYP method with 6–311++G(dp) basis set, and the electronic spectral characterization was investigated for the target product, as well. - Highlights: • A novel 4-(2-meso-BOBIPY-phenoxy)phthalonitrile derivative has been synthesized. • The title product exhibit noticeable spectroscopic properties which were examined by its absorption and fluorescence emission spectra. • The final product (6) was obtained as single crystal which crystallized in the triclinic space group. • Molecular structure, vibrational frequencies, 1 H and 13 C NMR chemical shifts and HOMO and LUMO energies of the title compound were calculated theoretically. • The electronic spectral characterization was investigated, as well. • The title compound is also open to prepare further BODIPY substituted oligomeric molecules via on it

Synthesis, structural characterization, luminescent properties and theoretical study of three novel lanthanide metal-organic frameworks of Ho(III), Gd(III) and Eu(III) with 2,5-thiophenedicarboxylate anion

Energy Technology Data Exchange (ETDEWEB)

Marques, Lippy F. [Instituto de Química, Universidade do Estado do Rio de Janeiro, Rio de Janeiro 20550-013 (Brazil); Correa, Charlane C. [Departamento de Química-ICE, Universidade Federal de Juiz de Fora, Juiz de Fora-MG, 36036-330 (Brazil); Ribeiro, Sidney J.L.; Santos, Molíria V. dos [Institute of Chemistry, São Paulo State University − UNESP, CP 355 Araraquara-SP 14801-970 Brazil (Brazil); Dutra, José Diogo L.; Freire, Ricardo O. [Pople Computational Chemistry Laboratory, Departamento de Química, Universidade Federal de Sergipe, São Cristóvão-SE 49100-000 (Brazil); Machado, Flávia C., E-mail: flavia.machado@ufjf.edu.br [Departamento de Química-ICE, Universidade Federal de Juiz de Fora, Juiz de Fora-MG, 36036-330 (Brazil)

2015-07-15

In this paper, the synthesis of three new metal-organic frameworks of lanthanides (LnMOFs) ([Ln{sub 2}(2,5-tdc){sub 3}(dmso){sub 2}]·H{sub 2}O){sub n} (Ln=Ho (1); Gd (2); Eu (3); 2,5-tdc=2,5-thiophenedicarboxylate anion; dmso=dimethylsulfoxide), and their complete characterization, including single crystal X-ray diffraction, FTIR spectroscopy and thermogravimetric analysis are reported. In especial, photophysical properties of Eu(III) complex have been studied in detail via both theoretical and experimental approaches. Crystal structure of (1) reveals that each lanthanide ion is seven-coordinated by oxygen atoms in an overall distorted capped trigonal – prismatic geometry. The 2,5-tdc{sup 2−} ligands connect four Ln(III) centers, adopting (κ{sup 1}–κ{sup 1})–(κ{sup 1}–κ{sup 1})–μ{sub 4} coordination mode, generating an 8-connected uninodal 3D network. In addition, theoretical studies for Eu(III) complex were performed using the Sparkle model for lanthanide complexes. - Graphical abstract: Three new metal-organic frameworks of lanthanides (LnMOFs) ([Ln{sub 2}(2,5-tdc){sub 3}(dmso){sub 2}]·H{sub 2}O){sub n} (Ln=Ho (1); Gd (2); Eu (3); 2,5-tdc=2,5-thiophenedicarboxylate anion; dmso=dimethylsulfoxide), were synthesized and their complete characterization, including single crystal X-ray diffraction, FTIR spectroscopy and thermogravimetric analysis are reported. In especial, photophysical properties of Eu(III) complex have been studied in detail via both theoretical and experimental approaches. - Highlights: • Three new LnMOFs were synthesized and fully characterized. • Ho{sup 3+}, Gd{sup 3+} and Eu{sup 3+} complexes photoluminescence properties were investigated. • Theoretical approaches for Eu{sup 3+} complex luminescence has been performed. • An energy level diagram is used to establish the ligand-to-metal energy transfer. • These metal−organic frameworks can act as light conversion molecular devices.

Theoretical and Experimental Spectroscopic Analysis of Cyano-Substituted Styrylpyridine Compounds

Directory of Open Access Journals (Sweden)

Jorge Lopez-Cruz

2013-02-01

Full Text Available A combined theoretical and experimental study on the structure, infrared, UV-Vis and 1H NMR data of trans-2-(m-cyanostyrylpyridine, trans-2-[3-methyl-(m-cyanostyryl]pyridine and trans-4-(m-cyanostyrylpyridine is presented. The synthesis was carried out with an efficient Knoevenagel condensation using green chemistry conditions. Theoretical geometry optimizations and their IR spectra were carried out using the Density Functional Theory (DFT in both gas and solution phases. For theoretical UV-Vis and 1H NMR spectra, the Time-Dependent DFT (TD-DFT and the Gauge-Including Atomic Orbital (GIAO methods were used, respectively. The theoretical characterization matched the experimental measurements, showing a good correlation. The effect of cyano- and methyl- substituents, as well as of the N-atom position in the pyridine ring on the UV-Vis, IR and NMR spectra, was evaluated. The UV-Vis results showed no significant effect due to electron-withdrawing cyano- and electron-donating methyl-substituents. The N-atom position, however, caused a slight change in the maximum absorption wavelengths. The IR normal modes were assigned for the cyano- and methyl-groups. 1H NMR spectra showed the typical doublet signals due to protons in the trans position of a double bond. The theoretical characterization was visibly useful to assign accurately the signals in IR and 1H NMR spectra, as well as to identify the most probable conformation that could be present in the formation of the styrylpyridine-like compounds.

The creation in question: a brief cartography of a theoretical course

Directory of Open Access Journals (Sweden)

Tais Rodrigues Dassoler

2011-04-01

Full Text Available This article is the result of discussions produced during a theoretical course aboutcreativity in advertising. Instead of teaching how to create, the proposal of the course was to question what characterizes creation. Departing from this question, the route of a theoretical cartography is presented, trough the deconstruction of the idea of creation, the advertising device is shown in its creative demands. Mobilizing different theoretical perspectives, the text approaches creativity’s myth when problematizes the concept of authorship and presents creation as becomings produced by the very advertising device.

Crystal growth, characterization and theoretical studies of 4-aminopyridinium picrate

Science.gov (United States)

Aditya Prasad, A.; Muthu, K.; Rajasekar, M.; Meenatchi, V.; Meenakshisundaram, S. P.

2015-01-01

Single crystals of 4-aminopyridinium picrate (APP) were grown by slow evaporation of a mixed solvent system methanol-acetone (1:1, v/v) containing equimolar quantities of 4-aminopyridine and picric acid. Structure is elucidated by single crystal XRD analysis and the crystal belongs to monoclinic system with four molecules in the unit cell (space group P21/c) and the cell parameter values are, a = 8.513 Å (±0.015), b = 11.33 Å (±0.02), c = 14.33 Å (±0.03) and β = 104.15° (±0.019), V = 1340 A3 (±6) with refined R factors R1 = 0.0053 and wR2 = 0.0126. The electron density mapping is interpreted to find coordinates for each atom in the crystallized molecules. The various functional groups present in the molecule are confirmed by FT-IR analysis. UV-visible spectral analysis was used to determine the band gap energy of 4-aminopyridinium picrate. Powder X-ray diffraction pattern reveals the crystallinity of the as-grown crystal and it closely resembles the simulated XRD from the single crystal XRD analysis. Scanning electron microscopy reveals the surface morphology of the grown crystal. Optimized geometry is derived by Hartree-Fock theory calculations and the first-order molecular hyperpolarizability (β), theoretically calculated bond length, bond angles and excited state energy from theoretical UV-vis spectrum were estimated.

Characterization of revenue equivalence

NARCIS (Netherlands)

Heydenreich, B.; Müller, R.; Uetz, Marc Jochen; Vohra, R.

2009-01-01

The property of an allocation rule to be implementable in dominant strategies by a unique payment scheme is called revenue equivalence. We give a characterization of revenue equivalence based on a graph theoretic interpretation of the incentive compatibility constraints. The characterization holds

Theoretical background and experimental measurements of human brain noise intensity in perception of ambiguous images

International Nuclear Information System (INIS)

Runnova, Anastasiya E.; Hramov, Alexander E.; Grubov, Vadim V.; Koronovskii, Alexey A.; Kurovskaya, Maria K.; Pisarchik, Alexander N.

2016-01-01

We propose a theoretical approach associated with an experimental technique to quantitatively characterize cognitive brain activity in the perception of ambiguous images. Based on the developed theoretical background and the obtained experimental data, we introduce the concept of effective noise intensity characterizing cognitive brain activity and propose the experimental technique for its measurement. The developed theory, using the methods of statistical physics, provides a solid experimentally approved basis for further understanding of brain functionality. The rather simple way to measure the proposed quantitative characteristic of the brain activity related to the interpretation of ambiguous images will hopefully become a powerful tool for physicists, physiologists and medics. Our theoretical and experimental findings are in excellent agreement with each other.

Self-organized quantum rings : Physical characterization and theoretical modeling

NARCIS (Netherlands)

Fomin, V.M.; Gladilin, V.N.; Devreese, J.T.; Koenraad, P.M.; Fomin, V.M.

2014-01-01

An adequate modeling of the self-organized quantum rings is possible only on the basis of the modern characterization of those nanostructures.We discuss an atomic-scale analysis of the indium distribution of self-organized InGaAs quantum rings (QRs). The analysis of the shape, size and composition

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

DEFF Research Database (Denmark)

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

2005-01-01

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

Theoretical models for development competence of health protection and promotion

Directory of Open Access Journals (Sweden)

Cesnaviciene J.

2014-01-01

Full Text Available The competence of health protection and promotion are mentioned in various legislative documents that regulate areas of education and health policy. The researches on health conditions of Lithuania Country's population disclosed the deteriorating health status of the society, even of the children. It has also been found that the focus on health education is not adequate. The number of National and International health programmes have been realized and educational methodological tools prepared in Lithuania, however the insufficient attention to the health promotion models is been noticed. The objectiveof this article is to discuss the theoretical models used in health education field. The questions to be answered: what theoretical models are used in order to development competence of health protection and promotion? Who does employ particular models? What are the advantages of various models? What conceptions unite and characterize theoretical models? The analysis of scientific literature revealed the number of diverse health promotion model; however none of them is dominant. Some of the models focus on intrapersonal, others on interpersonal or community level but in general they can be distinguished as cognitive – behavioural models which are characterized by three main conceptions: 1 the healthy living is determined by the perceived health related knowledge: what is known and understood would influence the behaviour; 2 the knowledge in healthy living field is essential but insufficient condition for behaviour change; 3 the great influence to healthy living life style is done by perception, motivation, skills and habits as well as social environment. These are the components that are typical to all theoretical models and that reflect the hole of the conditions influencing healthy living.

Synthesis and characterization of triglyceride based thermosetting polymers

Science.gov (United States)

Can, Erde

2005-07-01

Plant oils, which are found in abundance in all parts of the world and are easily replenished annually, have the potential to replace petroleum as a chemical feedstock for making polymers. Within the past few years, there has been growing interest to use triglycerides as the basic constituent of thermosetting polymers with the necessary rigidity, strength and glass transition temperatures required for engineering applications. Plant oils are not polymerizable in their natural form, however various functional groups that can polymerize can easily be attached to the triglyceride structure making them ideal cross-linking monomers for thermosetting liquid molding resins. Through this research project a number of thermosetting liquid molding resins based on soybean and castor oil, which is a specialty oil with hydroxyls on its fatty acids, have been developed. The triglyceride based monomers were prepared via the malination of the alcoholysis products of soybean and castor oil with various polyols, such as pentaerythritol, glycerol, and Bisphenol A propoxylate. The malinated glycerides were then cured in the presence of a reactive diluent, such as styrene, to form rigid glassy materials with a wide range of properties. In addition to maleate half-esters, methacrylates were also introduced to the glyceride structure via methacrylation of the soybean oil glycerolysis product with methacrylic anhydride. This product, which contains methacrylic acid as by-product, and its blends with styrene also gave rigid materials when cured. The triglyceride based monomers were characterized via conventional spectroscopic techniques. Time resolved FTIR analysis was used to determine the curing kinetics and the final conversions of polymerization of the malinated glyceride-styrene blends. Dynamic Mechanical Analysis (DMA) was used to determine the thermomechanical behavior of these polymers and other mechanical properties were determined via standard mechanical tests. The use of lignin

Some theoretical aspects of electron and photon dosimetry

International Nuclear Information System (INIS)

Seltzer, S.M.; Hubbell, J.H.; Berger, M.J.

1978-01-01

The dosimetry standardization programme at the National Bureau of Standards (NBS) has a number of theoretical components. These include the compilation of standard cross-section data sets, the theoretical analysis of detector response to various radiations, the spectral and directional characterization of radiation sources, and the determination of absorbed-dose distributions in irradiated media. This paper describes recent results, with emphasis on photon and electron dosimetry. A discussion is given of some recent developments pertaining to photon attenuation coefficients and electron stopping powers. Response functions are presented for intrinsic germanium detectors (used to measure the output of diagnostic X-ray machines) and for sodium iodide detectors (used to measure the spectral characteristics of one of the NBS 60 Co irradiation facilities). As examples of source characterization, calculations are described pertaining to the passage of high-energy electron beams through foils. Consideration is given to thin foils used to spread the electron beam, and to thick foils used as bremsstrahlung converters. The results include the energy spectra and angular distributions of the transmitted electrons and emergent bremsstrahlung photons. An example of the calculation of absorbed-dose distributions is given for irradiation of a carbon phantom by a 60 Co gamma-ray beam. (author)

Theoretical and experimental determination of mechanical properties of superconducting composite wire

International Nuclear Information System (INIS)

Gray, W.H.; Sun, C.T.

1976-07-01

The mechanical properties of a composite superconducting (NbTi/Cu) wire are characterized in terms of the mechanical properties of each constituent material. For a particular composite superconducting wire, five elastic material constants were experimentally determined and theoretically calculated. Since the Poisson's ratios for the fiber and the matrix material were very close, there was essentially no (less than 1 percent) difference among all the theoretical predictions for any individual mechanical constant. Because of the expense and difficulty of producing elastic constant data of 0.1 percent accuracy, and therefore conclusively determining which theory is best, no further experiments were performed

Mechanical and thermal properties of sisal fiber-reinforced rubber seed oil-based polyurethane composites

International Nuclear Information System (INIS)

Bakare, I.O.; Okieimen, F.E.; Pavithran, C.; Abdul Khalil, H.P.S.; Brahmakumar, M.

2010-01-01

The development of high-performance composite materials from locally sourced and renewable materials was investigated. Rubber seed oil polyurethane resin synthesized using rubber seed monoglyceride derived from glycerolysis of the oil was used as matrix in the composite samples. Rubber seed oil-based polyurethane composite reinforced with unidirectional sisal fibers were prepared and characterized. Results showed that the properties of unidirectional fiber-reinforced rubber seed oil-based polyurethane composites gave good thermal and mechanical properties. Also, the values of tensile strengths and flexural moduli of the polyurethane composites were more than tenfold and about twofold higher than un-reinforced rubber seed oil-based polyurethane. The improved thermal stability and the scanning electron micrographs of the fracture surface of the composites were attributed to good fiber-matrix interaction. These results indicate that high-performance 'all natural products' composite materials can be developed from resources that are readily available locally.

A theoretical derivation of the Hoek–Brown failure criterion for rock materials

Directory of Open Access Journals (Sweden)

Jianping Zuo

2015-08-01

Full Text Available This study uses a three-dimensional crack model to theoretically derive the Hoek–Brown rock failure criterion based on the linear elastic fracture theory. Specifically, we argue that a failure characteristic factor needs to exceed a critical value when macro-failure occurs. This factor is a product of the micro-failure orientation angle (characterizing the density and orientation of damaged micro-cracks and the changing rate of the angle with respect to the major principal stress (characterizing the microscopic stability of damaged cracks. We further demonstrate that the factor mathematically leads to the empirical Hoek–Brown rock failure criterion. Thus, the proposed factor is able to successfully relate the evolution of microscopic damaged crack characteristics to macro-failure. Based on this theoretical development, we also propose a quantitative relationship between the brittle–ductile transition point and confining pressure, which is consistent with experimental observations.

SOCIOLOGICAL UNDERSTANDING OF INTERNET: THEORETICAL APPROACHES TO THE NETWORK ANALYSIS

Directory of Open Access Journals (Sweden)

D. E. Dobrinskaya

2016-01-01

Full Text Available The network is an efficient way of social structure analysis for contemporary sociologists. It gives broad opportunities for detailed and fruitful research of different patterns of ties and social relations by quantitative analytical methods and visualization of network models. The network metaphor is used as the most representative tool for description of a new type of society. This new type is characterized by flexibility, decentralization and individualization. Network organizational form became the dominant form in modern societies. The network is also used as a mode of inquiry. Actually three theoretical network approaches in the Internet research case are the most relevant: social network analysis, “network society” theory and actor-network theory. Every theoretical approach has got its own notion of network. Their special methodological and theoretical features contribute to the Internet studies in different ways. The article represents a brief overview of these network approaches. This overview demonstrates the absence of a unified semantic space of the notion of “network” category. This fact, in turn, points out the need for detailed analysis of these approaches to reveal their theoretical and empirical possibilities in application to the Internet studies. 

Molecular design and theoretical characterization of benzodithiophene based organic photovoltaic materials

Science.gov (United States)

Bhattacharya, Labanya; Sahu, Sridhar

2018-05-01

Two different oligomers, containing methyl substituted Benzodithiophene (BDT) as donor unit, fluorinated thiophene as the π-bridge unit and two different kinds of acceptors based on fluorinated benzothiadiazole, fluorinated benzoselenadiazole units are designed for bulk heterojunction (BHJ) organic solar cell (OSC). The ground and excited state properties of those donor-π-acceptor-π-donor (D-π-A-π-D) oligomeric configurations are characterized via density functional (DFT) and time dependent density functional theory (TD-DFT). The parameters such as dipole moment (ρ), chemical potential (µ), electronegativity (χ), frontier molecular orbital (FMO) analysis, HOMO-LUMO gap, open circuit voltage (Voc) and driving force (ΔE) are calculated to analyze geometrical, electronic structural, quantum chemical and photovoltaic properties of the compounds. In addition, optical absorption spectra are also presented for the optical characterization of the compounds.

Silicene: a review of recent experimental and theoretical investigations

International Nuclear Information System (INIS)

Houssa, M; Dimoulas, A; Molle, A

2015-01-01

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

Characterization of Revenue Equivalence

NARCIS (Netherlands)

Heydenreich, Birgit; Müller, Rudolf; Uetz, Marc Jochen; Vohra, Rakesh

2008-01-01

The property of an allocation rule to be implementable in dominant strategies by a unique payment scheme is called \\emph{revenue equivalence}. In this paper we give a characterization of revenue equivalence based on a graph theoretic interpretation of the incentive compatibility constraints. The

Synthesis, structural characterization and theoretical studies of a new Schiff base 4-(((3-(tert-Butyl)-(1-phenyl)pyrazol-5-yl) imino)methyl)phenol

Science.gov (United States)

Cuenú, Fernando; Londoño-Salazar, Jennifer; Torres, John Eduard; Abonia, Rodrigo; D'Vries, Richard F.

2018-01-01

4-(((3-(tert-Butyl)-(1-phenyl)pyrazol-5-yl)imino)methyl)phenol (4-OHFPz) was synthesized and characterized by FT-IR, MS, NMR, and single-crystal X-ray diffraction. Optimization of molecular geometry, vibrational frequencies, and chemical shifts were calculated by using the methods of density functional theory (DFT) with B3LYP and B3PW91 as functionals and Hartree-Fock with 6-311G++(d,p) as basis set using the GAUSSIAN 09 program package. With the VEDA 4 software, the vibrational frequencies were assigned in terms of the potential energy distribution (PED). The equilibrium geometries calculated by all methods were compared with X-ray diffraction results, indicating that the theoretical results matches well with the experimental ones. The data obtained from the vibrational analysis and the calculated NMR are consistent with the experimental spectra.

Aperture Array Photonic Metamaterials: Theoretical approaches, numerical techniques and a novel application

Science.gov (United States)

Lansey, Eli

Optical or photonic metamaterials that operate in the infrared and visible frequency regimes show tremendous promise for solving problems in renewable energy, infrared imaging, and telecommunications. However, many of the theoretical and simulation techniques used at lower frequencies are not applicable to this higher-frequency regime. Furthermore, technological and financial limitations of photonic metamaterial fabrication increases the importance of reliable theoretical models and computational techniques for predicting the optical response of photonic metamaterials. This thesis focuses on aperture array metamaterials. That is, a rectangular, circular, or other shaped cavity or hole embedded in, or penetrating through a metal film. The research in the first portion of this dissertation reflects our interest in developing a fundamental, theoretical understanding of the behavior of light's interaction with these aperture arrays, specifically regarding enhanced optical transmission. We develop an approximate boundary condition for metals at optical frequencies, and a comprehensive, analytical explanation of the physics underlying this effect. These theoretical analyses are augmented by computational techniques in the second portion of this thesis, used both for verification of the theoretical work, and solving more complicated structures. Finally, the last portion of this thesis discusses the results from designing, fabricating and characterizing a light-splitting metamaterial.

Recent theoretical, neural, and clinical advances in sustained attention research

Science.gov (United States)

Fortenbaugh, Francesca C.; DeGutis, Joseph; Esterman, Michael

2017-01-01

Models of attention often distinguish between attention subtypes, with classic models separating orienting, switching, and sustaining functions. Compared to other forms of attention, the neurophysiological basis of sustaining attention has received far less attention yet it is known that momentary failures of sustained attention can have far ranging negative impacts in healthy individuals and lasting sustained attention deficits are pervasive in clinical populations. In recent years, however, there has been increased interest in characterizing moment-to-moment fluctuations in sustained attention in addition to the overall vigilance decrement and understanding how these neurocognitive systems change over the lifespan and across various clinical populations. The use of novel neuroimaging paradigms and statistical approaches has allowed for better characterization of the neural networks supporting sustained attention, and highlighted dynamic interactions within and across multiple distributed networks that predict behavioral performance. These advances have also provided potential biomarkers to identify individuals with sustained attention deficits. These findings have led to new theoretical models of why sustaining focused attention is a challenge for individuals and form the basis for the next generation of sustained attention research, which seeks to accurately diagnose and develop theoretically-driven treatments for sustained attention deficits that affect a variety of clinical populations. PMID:28260249

Recent theoretical, neural, and clinical advances in sustained attention research.

Science.gov (United States)

Fortenbaugh, Francesca C; DeGutis, Joseph; Esterman, Michael

2017-05-01

Models of attention often distinguish among attention subtypes, with classic models separating orienting, switching, and sustaining functions. Compared with other forms of attention, the neurophysiological basis of sustaining attention has received far less notice, yet it is known that momentary failures of sustained attention can have far-ranging negative effects in healthy individuals, and lasting sustained attention deficits are pervasive in clinical populations. In recent years, however, there has been increased interest in characterizing moment-to-moment fluctuations in sustained attention, in addition to the overall vigilance decrement, and understanding how these neurocognitive systems change over the life span and across various clinical populations. The use of novel neuroimaging paradigms and statistical approaches has allowed for better characterization of the neural networks supporting sustained attention and has highlighted dynamic interactions within and across multiple distributed networks that predict behavioral performance. These advances have also provided potential biomarkers to identify individuals with sustained attention deficits. These findings have led to new theoretical models explaining why sustaining focused attention is a challenge for individuals and form the basis for the next generation of sustained attention research, which seeks to accurately diagnose and develop theoretically driven treatments for sustained attention deficits that affect a variety of clinical populations. © 2017 New York Academy of Sciences.

Engineering graphics theoretical foundations of engineering geometry for design

CERN Document Server

Brailov, Aleksandr Yurievich

2016-01-01

This professional treatise on engineering graphics emphasizes engineering geometry as the theoretical foundation for communication of design ideas with real world structures and products. It considers each theoretical notion of engineering geometry as a complex solution of direct- and inverse-problems of descriptive geometry and each solution of basic engineering problems presented is accompanied by construction of biunique two- and three-dimension models of geometrical images. The book explains the universal structure of formal algorithms of the solutions of positional, metric, and axonometric problems, as well as the solutions of problems of construction in developing a curvilinear surface. The book further characterizes and explains the added laws of projective connections to facilitate construction of geometrical images in any of eight octants. Laws of projective connections allow constructing the complex drawing of a geometrical image in the American system of measurement and the European system of measu...

THEORETICAL AND IDEOLOGICAL ASPECTS OF THE GLOBAL WARMING DISCOURSE

Directory of Open Access Journals (Sweden)

Lucas Moreira Sales de Oliveira

2016-12-01

Full Text Available The global warming derived from human activities issue takes account today of a considerable part of individual and public attention in the political, economic, social and environmental scenario. The theoretical and ideological aspects of the environmental discourses involved are however often ignored. This paper aims to bring to light without attempting to exhaust the discussion on this subject (the ideology that involves interpretations of global climate change. To reach the objective it will be used de theoretical framework of ideology developed by Göhan Therborn (1991 applied to Six Degrees book by Mark Lynas (2009 and An inconvenient truth documentary by Al Gore (2006 analysis. Both works served as an example for the characterization of the point of view that blames human activities for global warming as ideological and how this ideology interpellates the individuals, in order to submit and qualify them.

Multi-scale theoretical investigation of hydrogen storage in covalent organic frameworks.

Science.gov (United States)

Tylianakis, Emmanuel; Klontzas, Emmanouel; Froudakis, George E

2011-03-01

The quest for efficient hydrogen storage materials has been the limiting step towards the commercialization of hydrogen as an energy carrier and has attracted a lot of attention from the scientific community. Sophisticated multi-scale theoretical techniques have been considered as a valuable tool for the prediction of materials storage properties. Such techniques have also been used for the investigation of hydrogen storage in a novel category of porous materials known as Covalent Organic Frameworks (COFs). These framework materials are consisted of light elements and are characterized by exceptional physicochemical properties such as large surface areas and pore volumes. Combinations of ab initio, Molecular Dynamics (MD) and Grand Canonical Monte-Carlo (GCMC) calculations have been performed to investigate the hydrogen adsorption in these ultra-light materials. The purpose of the present review is to summarize the theoretical hydrogen storage studies that have been published after the discovery of COFs. Experimental and theoretical studies have proven that COFs have comparable or better hydrogen storage abilities than other competitive materials such as MOF. The key factors that can lead to the improvement of the hydrogen storage properties of COFs are highlighted, accompanied with some recently presented theoretical multi-scale studies concerning these factors.

Anticipatory Cognitive Systems: a Theoretical Model

Science.gov (United States)

Terenzi, Graziano

This paper deals with the problem of understanding anticipation in biological and cognitive systems. It is argued that a physical theory can be considered as biologically plausible only if it incorporates the ability to describe systems which exhibit anticipatory behaviors. The paper introduces a cognitive level description of anticipation and provides a simple theoretical characterization of anticipatory systems on this level. Specifically, a simple model of a formal anticipatory neuron and a model (i.e. the τ-mirror architecture) of an anticipatory neural network which is based on the former are introduced and discussed. The basic feature of this architecture is that a part of the network learns to represent the behavior of the other part over time, thus constructing an implicit model of its own functioning. As a consequence, the network is capable of self-representation; anticipation, on a oscopic level, is nothing but a consequence of anticipation on a microscopic level. Some learning algorithms are also discussed together with related experimental tasks and possible integrations. The outcome of the paper is a formal characterization of anticipation in cognitive systems which aims at being incorporated in a comprehensive and more general physical theory.

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

International Nuclear Information System (INIS)

Simion, C.

2008-01-01

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

Tesla Coil Theoretical Model and its Experimental Verification

Directory of Open Access Journals (Sweden)

Voitkans Janis

2014-12-01

Full Text Available In this paper a theoretical model of Tesla coil operation is proposed. Tesla coil is described as a long line with distributed parameters in a single-wire form, where the line voltage is measured across electrically neutral space. By applying the principle of equivalence of single-wire and two-wire schemes an equivalent two-wire scheme can be found for a single-wire scheme and the already known long line theory can be applied to the Tesla coil. A new method of multiple reflections is developed to characterize a signal in a long line. Formulas for calculation of voltage in Tesla coil by coordinate and calculation of resonance frequencies are proposed. The theoretical calculations are verified experimentally. Resonance frequencies of Tesla coil are measured and voltage standing wave characteristics are obtained for different output capacities in the single-wire mode. Wave resistance and phase coefficient of Tesla coil is obtained. Experimental measurements show good compliance with the proposed theory. The formulas obtained in this paper are also usable for a regular two-wire long line with distributed parameters.

Mental illness from the perspective of theoretical neuroscience.

Science.gov (United States)

Thagard, Paul

2008-01-01

Theoretical neuroscience, which characterizes neural mechanisms using mathematical and computational models, is highly relevant to central problems in the philosophy of psychiatry. These models can help to solve the explanation problem of causally connecting neural processes with the behaviors and experiences found in mental illnesses. Such explanations will also be useful for generating better classifications and treatments of psychiatric disorders. The result should help to eliminate concerns that mental illnesses such as depression and schizophrenia are not objectively real. A philosophical approach to mental illness based on neuroscience need not neglect the inherently social and historical nature of mental phenomena.

An exploratory game-theoretic analysis of biomass electricity generation supply chain

International Nuclear Information System (INIS)

Nasiri, Fuzhan; Zaccour, Georges

2009-01-01

This study proposes a game-theoretic approach to model and analyze the process of utilizing biomass for power generation considering three players: distributor, facility developer, and participating farmer. We characterize the Nash equilibrium of the sequential game and discuss its features. A special attention is devoted to the analysis of the impact of incentives and initial target on the equilibrium, in which the biomass is part of electricity production.

Entropy Characterization of Random Network Models

Directory of Open Access Journals (Sweden)

Pedro J. Zufiria

2017-06-01

Full Text Available This paper elaborates on the Random Network Model (RNM as a mathematical framework for modelling and analyzing the generation of complex networks. Such framework allows the analysis of the relationship between several network characterizing features (link density, clustering coefficient, degree distribution, connectivity, etc. and entropy-based complexity measures, providing new insight on the generation and characterization of random networks. Some theoretical and computational results illustrate the utility of the proposed framework.

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

Science.gov (United States)

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

2009-11-09

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

Theoretical nuclear physics

CERN Document Server

Blatt, John M

1979-01-01

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

Theoretical and Experimental Analysis of Formability of Explosive Welded Mg/Al Bimetallic Bars

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Mróz S.

2017-06-01

Full Text Available The paper has presented the results of theoretical studies and experimental tests of the plastic deformation of Mg/Al bimetallic specimens. Theoretical studies were carried out using the Forge2011® computer program. Physical modeling, on the other hand, was performed using the Gleeble3800 simulator. Bimetallic bars of an outer diameter of 22.5 mm and a cladding layer thickness of 1.7 mm were obtained by the explosive welding method. Samples for formability tests, characterized by a diameter-to-length ratio of 1, were taken from the bars. The theoretical studies and experimental tests were carried out for the temperature range from 300 to 400°C and for different strain rates. Based on the obtained investigation results it has been found that the main parameters influencing the formability of Mg/Al bimetallic bars are strain rate than the process temperature.

Theoretical chemistry in Belgium a topical collection from theoretical chemistry accounts

CERN Document Server

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

2014-01-01

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

Mechanical stretching of proteins-a theoretical survey of the Protein Data Bank

International Nuclear Information System (INIS)

Sulkowska, Joanna I; Cieplak, Marek

2007-01-01

The mechanical stretching of single proteins has been studied experimentally for about 50 proteins, yielding a variety of force patterns and peak forces. Here we perform a theoretical survey of proteins of known native structure and map out the landscape of possible dynamical behaviours under stretching at constant speed. We consider 7510 proteins comprising not more than 150 amino acids and 239 longer proteins. The model used is constructed based on the native geometry. It is solved by methods of molecular dynamics and validated by comparing the theoretical predictions to experimental results. We characterize the distribution of peak forces and investigate correlations with the system size and with the structure classification as characterized by the CATH scheme. Despite the presence of such correlations, proteins with the same CATH index may belong to different classes of dynamical behaviour. We identify proteins with the biggest forces and show that they belong to few topology classes. We determine which protein segments act as mechanical clamps and show that, in most cases, they correspond to long stretches of parallel β-strands, but other mechanisms are also possible. (topical review)

Experimental and theoretical studies on the structural, spectroscopic and hydrogen bonding on 4-nitro-n-(2,4-dinitrophenyl) benzenamine

Science.gov (United States)

Subhapriya, G.; Kalyanaraman, S.; Jeyachandran, M.; Ragavendran, V.; Krishnakumar, V.

2018-04-01

Synthesized 4-nitro-N-(2,4-dinitrophenyl) benzenamine (NDPBA) molecule was confirmed applying the tool of NMR. Theoretical prediction addressed the NMR chemical shifts and correlated well with the experimental data. The molecule subjected to theoretical DFT at 6-311++G** level unraveled the spectroscopic and structural properties of the NDPBA molecule. Moreover the structural features proved the occurrence of intramolecular Nsbnd H· · O hydrogen bonding in the molecule which was further confirmed with the help of Frontier molecular orbital analysis. Vibrational spectroscopic characterization through FT-IR and Raman experimentally and theoretically gave an account for the vibrational properties. An illustration of the topology of the molecule theoretically helped also in finding the hydrogen bonding energy.

Physicochemical characterization of pitches by differential scanning calorimetry

Energy Technology Data Exchange (ETDEWEB)

Lahaye, J.; Ehrburger, P.; Saint-Romain, J.L.; Couderc, P.

1987-11-01

The glass transition characterization of pitches has been studied by differential scanning calorimetry (d.s.c.). Experimental results and theoretical considerations indicate that: (1) the average molecular mass of pitches can be characterized by the apparent activation energy of the relaxation phenomenon of pitch molecules; (2) the molecular polydispersity is correlated with the width of the glass transition. Characterization of pitch by d.s.c. is well adapted to follow pitch transformation during heat treatment. 6 refs., 6 figs., 4 tabs.

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

Czech Academy of Sciences Publication Activity Database

Ghoran, S.H.; Atabaki, V.; Babaei, E.; Olfatkhah, S.R.; Dušek, Michal; Eigner, Václav; Soltani, A.; Khalaji, A.D.

2016-01-01

Roč. 66, Jun (2016), s. 27-32 ISSN 0045-2068 R&D Projects: GA ČR GA15-12653S; GA MŠk LO1603 EU Projects: European Commission(XE) CZ.2.16/3.1.00/24510 Institutional support: RVO:68378271 Keywords : cytotoxicity * NMR * sesquiterpene coumarin * theoretical study * TD-DFT * X-ray Subject RIV: CC - Organic Chemistry Impact factor: 3.231, year: 2016

Modelling and characterization of colliding-pulse mode-locked (CPM) quantum well lasers. [MPS1

DEFF Research Database (Denmark)

Bischoff, Svend; Brorson, S.D.; Franck, T.

1996-01-01

A theoretical and experimental study of passive colliding pulse mode-locked quantum well lasers is presented. The theoretical model for the gain dynamics is based on semi-classical density matrixequations. The gain dynamics are characterized exp...

Au36(SePh)24 nanomolecules: synthesis, optical spectroscopy and theoretical analysis.

Science.gov (United States)

Rambukwella, Milan; Chang, Le; Ravishanker, Anish; Fortunelli, Alessandro; Stener, Mauro; Dass, Amala

2018-05-16

Here, we report the synthesis of selenophenol (HSePh) protected Au36(SePh)24 nanomolecules via a ligand-exchange reaction of 4-tert-butylbenzenethiol (HSPh-tBu) protected Au36(SPh-tBu)24 with selenophenol, and its spectroscopic and theoretical analysis. Matrix assisted laser desorption ionization (MALDI) mass spectrometry, electrospray ionization (ESI) mass spectrometry and optical characterization confirm that the composition of the as synthesized product is predominantly Au36(SePh)24 nanomolecules. Size exclusion chromatography (SEC) was employed to isolate the Au36(SePh)24 and temperature dependent optical absorption studies and theoretical analysis were performed. Theoretically, an Independent Component Maps of Oscillator Strength (ICM-OS) analysis of simulated spectra shows that the enhancement in absorption intensity in Au36(SePh)24 with respect to Au36(SPh)24 can be ascribed to the absence of interference and/or increased long-range coupling between interband metal core and ligand excitations. This work demonstrates and helps to understand the effect of Au-Se bridging on the properties of gold nanomolecules.

Music Therapy for Posttraumatic Stress in Adults: A Theoretical Review

Science.gov (United States)

Landis-Shack, Nora; Heinz, Adrienne J.; Bonn-Miller, Marcel O.

2017-01-01

Music therapy has been employed as a therapeutic intervention to facilitate healing across a variety of clinical populations. There is theoretical and empirical evidence to suggest that individuals with trauma exposure and Posttraumatic Stress Disorder (PTSD), a condition characterized by enduring symptoms of distressing memory intrusions, avoidance, emotional disturbance, and hyperarousal, may derive benefits from music therapy. The current narrative review describes the practice of music therapy and presents a theoretically-informed assessment and model of music therapy as a tool for addressing symptoms of PTSD. The review also presents key empirical studies that support the theoretical assessment. Social, cognitive, and neurobiological mechanisms (e.g., community building, emotion regulation, increased pleasure, anxiety reduction) that promote music therapy’s efficacy as an adjunctive treatment for individuals with posttraumatic stress are discussed. It is concluded that music therapy may be a useful therapeutic tool to reduce symptoms and improve functioning among individuals with trauma exposure and PTSD, though more rigorous empirical study is required. In addition, music therapy may help foster resilience and engage individuals who struggle with stigma associated with seeking professional help. Practical recommendations for incorporating music therapy into clinical practice are offered along with several suggestions for future research. PMID:29290641

Graph theoretical calculation of systems reliability with semi-Markov processes

International Nuclear Information System (INIS)

Widmer, U.

1984-06-01

The determination of the state probabilities and related quantities of a system characterized by an SMP (or a homogeneous MP) can be performed by means of graph-theoretical methods. The calculation procedures for semi-Markov processes based on signal flow graphs are reviewed. Some methods from electrotechnics are adapted in order to obtain a representation of the state probabilities by means of trees. From this some formulas are derived for the asymptotic state probabilities and for the mean life-time in reliability considerations. (Auth.)

Theoretical predictor for candidate structure assignment from IMS data of biomolecule-related conformational space.

Science.gov (United States)

Schenk, Emily R; Nau, Frederic; Fernandez-Lima, Francisco

2015-06-01

The ability to correlate experimental ion mobility data with candidate structures from theoretical modeling provides a powerful analytical and structural tool for the characterization of biomolecules. In the present paper, a theoretical workflow is described to generate and assign candidate structures for experimental trapped ion mobility and H/D exchange (HDX-TIMS-MS) data following molecular dynamics simulations and statistical filtering. The applicability of the theoretical predictor is illustrated for a peptide and protein example with multiple conformations and kinetic intermediates. The described methodology yields a low computational cost and a simple workflow by incorporating statistical filtering and molecular dynamics simulations. The workflow can be adapted to different IMS scenarios and CCS calculators for a more accurate description of the IMS experimental conditions. For the case of the HDX-TIMS-MS experiments, molecular dynamics in the "TIMS box" accounts for a better sampling of the molecular intermediates and local energy minima.

Light scattering by particles in water theoretical and experimental foundations

CERN Document Server

Jonasz, Miroslaw

2007-01-01

Light scattering-based methods are used to characterize small particles suspended in water in a wide range of disciplines ranging from oceanography, through medicine, to industry. The scope and accuracy of these methods steadily increases with the progress in light scattering research. This book focuses on the theoretical and experimental foundations of the study and modeling of light scattering by particles in water and critically evaluates the key constraints of light scattering models. It begins with a brief review of the relevant theoretical fundamentals of the interaction of light with condensed matter, followed by an extended discussion of the basic optical properties of pure water and seawater and the physical principles that explain them. The book continues with a discussion of key optical features of the pure water/seawater and the most common components of natural waters. In order to clarify and put in focus some of the basic physical principles and most important features of the experimental data o...

Theoretical and experimental study of fenofibrate and simvastatin

Science.gov (United States)

Nicolás Vázquez, Inés; Rodríguez-Núñez, Jesús Rubén; Peña-Caballero, Vicente; Ruvalcaba, Rene Miranda; Aceves-Hernandez, Juan Manuel

2017-12-01

Fenofibrate, an oral fibrate lipid lowering agent, and simvastatin, which reduces plasma levels of low-density lipoprotein cholesterol, are active pharmaceutical ingredients (APIs), currently in the market. We characterized these APIs by thermal analysis and conducted X-ray powder diffraction techniques. Studies should be carried out in the formulation stage before the final composition of a polypill may be established. Thus, it was found in thermochemical studies that both compounds present no chemical interactions in an equimolar mixture of solid samples at room temperature. Theoretical studies were employed to determine possible interactions between fenofibrate and simvastatin. A very weak intramolecular hydrogen bond is formed between the hydroxyl group (O5H5) of the simvastatin with chlorine and carbonyl group (C11O4, C1O2) of the fenofibrate molecule. These weak energy hydrogen bonds have no effect on the chemical stability of the compounds studied. The results were obtained using Density Functional Theory methods; particularly the BPE1BPE and B3LYP functional and 6-31++G** basis set. The values of energy show good approximation when are compared with similar calculations previously reported. Infrared spectra of monomers and dimers were obtained via theoretical calculations.

Information-theoretic decomposition of embodied and situated systems.

Science.gov (United States)

Da Rold, Federico

2018-07-01

The embodied and situated view of cognition stresses the importance of real-time and nonlinear bodily interaction with the environment for developing concepts and structuring knowledge. In this article, populations of robots controlled by an artificial neural network learn a wall-following task through artificial evolution. At the end of the evolutionary process, time series are recorded from perceptual and motor neurons of selected robots. Information-theoretic measures are estimated on pairings of variables to unveil nonlinear interactions that structure the agent-environment system. Specifically, the mutual information is utilized to quantify the degree of dependence and the transfer entropy to detect the direction of the information flow. Furthermore, the system is analyzed with the local form of such measures, thus capturing the underlying dynamics of information. Results show that different measures are interdependent and complementary in uncovering aspects of the robots' interaction with the environment, as well as characteristics of the functional neural structure. Therefore, the set of information-theoretic measures provides a decomposition of the system, capturing the intricacy of nonlinear relationships that characterize robots' behavior and neural dynamics. Copyright © 2018 Elsevier Ltd. All rights reserved.

Solid surfaces : some theoretical aspects

International Nuclear Information System (INIS)

Das, M.P.

1978-01-01

An appraisal of the current situation concerning some of the theoretical aspects of solid surfaces is presented. First of all the characterization of the surfaces that involves the surface geometry and atomic composition for both the clean and adsorbed surfaces is discussed. Under this, the methods for determining the surface structure (such as low energy electron diffraction, field electron and field ion microscopy, photo emission spectroscopy and atomic scattering) and methods for determining the surface composition by the Auger electron spectroscopy are outlined. In the second part, emphasis is on the electronic structure of the clean and adsorbed surfaces. The measurements of ultra-violet and X-ray photo electron spectra are shown to yield the information about the surface electronic structure. In this context the many body effects such as, shake-up and relaxation energy etc. are discussed. Finally the status of the theory in relation to the experiments on angular resolved and polarization dependent photo emission are presented. (auth.)

Some theoretical considerations about the importance of teaching spelling

Directory of Open Access Journals (Sweden)

Moraima Pérez Barrera

2009-03-01

Full Text Available This article presents some theoretical considerations about teaching orthography and its importance in new teacher ’s formation, so that the teaching of orthography is characterized by a centered approach, treating contents with a self centered goal and not integrated or contextualized; it is also given some teachers’ difficulties at the time of treating orthography, due to the lack of knowledge of the new aspects of the communicative approach, which leads to reflection, metacognition and self regulation to reach an excellent orthographic competence, which demands a creative teacher, able to develop the necessary designs centered on students’ needs.

Acidity and alkalinity in mine drainage: Theoretical considerations

Science.gov (United States)

Kirby, Carl S.; Cravotta,, Charles A.

2004-01-01

Acidity, net acidity, and net alkalinity are widely used parameters for the characterization of mine drainage, but these terms are not well defined and are often misunderstood. Incorrect interpretation of acidity, alkalinity, and derivative terms can lead to inadequate treatment design or poor regulatory decisions. We briefly explain derivations of theoretical expressions of three types of alkalinities (caustic, phenolphthalein, and total) and acidities (mineral, CO2, and total). Theoretically defined total alkalinity is closely analogous to measured alkalinity and presents few practical interpretation problems. Theoretically defined “CO2- acidity” is closely related to most standard titration methods used for mine drainage with an endpoint pH of 8.3, but it presents numerous interpretation problems, and it is unfortunately named because CO2 is intentionally driven off during titration of mine-drainage samples. Using the proton condition/massaction approach and employing graphs for visualization, we explore the concept of principal components and how to assign acidity contributions to solution species, including aqueous complexes, commonly found in mine drainage. We define a comprehensive theoretical definition of acidity in mine drainage on the basis of aqueous speciation at the sample pH and the capacity of these species to undergo hydrolysis to pH 8.3. This definition indicates the computed acidity in milligrams per liter (mg L-1 ) as CaCO3 (based on pH and analytical concentrations of dissolved FeIII , FeII , Mn, and Al in mg L-1 ): Aciditycomputed = 50. (10(3-pH) + 3.CFeIII/55.8 + 2.CFeII/55.8 + 2.CMn/54.9 + 3.CAl/27.0) underestimates contributions from HSO4 - and H+ , but overestimates the acidity due to Fe3+. These errors tend to approximately cancel each other. We demonstrate that “net alkalinity” is a valid mathematical construction based on theoretical definitions of alkalinity and acidity. We demonstrate that, for most mine-drainage solutions, a

Towards A Theoretical Biology: Reminiscences

Indian Academy of Sciences (India)

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

Theoretical Physics Division

International Nuclear Information System (INIS)

This report is a survey of the studies done in the Theoretical Physics Division of the Nuclear Physics Institute; the subjects studied in theoretical nuclear physics were the few-nucleon problem, nuclear structure, nuclear reactions, weak interactions, intermediate energy and high energy physics. In this last field, the subjects studied were field theory, group theory, symmetry and strong interactions [fr

Characterization of magnetic tunnel junction test pads

DEFF Research Database (Denmark)

Østerberg, Frederik Westergaard; Kjær, Daniel; Nielsen, Peter Folmer

2015-01-01

We show experimentally as well as theoretically that patterned magnetic tunnel junctions can be characterized using the current-in-plane tunneling (CIPT) method, and the key parameters, the resistance-area product (RA) and the tunnel magnetoresistance (TMR), can be determined. The CIPT method...

Electromagnetic characterization of bianisotropic metasurfaces on refractive substrates: General theoretical framework

Energy Technology Data Exchange (ETDEWEB)

Albooyeh, M.; Tretyakov, Sergei [Department of Radio Science and Engineering, Aalto University, P.O. Box 13000, FI-00076, Aalto (Finland); Simovski, Constantin [Department of Radio Science and Engineering, Aalto University, P.O. Box 13000, FI-00076, Aalto (Finland); Laboratory of Metamaterials, University for Information Technology, Mechanics and Optics (ITMO), 197101, St. Petersburg (Russian Federation)

2016-10-15

We present a general methodology for electromagnetic homogenization and characterization of bianisotropic metasurfaces formed by regular or random arrangements of small arbitrary inclusions at interfaces of two different isotropic media. The approach unites and generalizes the earlier theories developed independently by two joint research groups: that of profs. Holloway and Kuester and that of profs. Simovski and Tretyakov. We analyze the features of both formalisms and discuss their peculiarities in several example cases. Our theory can be used in the analysis and synthesis of a wide spectrum of metasurfaces. (copyright 2016 by WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Spectroscopic studies, theoretical models and structural characterization. II. Synthesis and X-ray powder diffraction of the elpasolites Cs2NaSmCl6

International Nuclear Information System (INIS)

Poblete, V.; Acevedo, R.

1998-01-01

In this research work, we report the synthesis and structural characterization of the stoichiometric elpasolite Cs 2 NaSmCl 6 . The synthesis was performed under a solid state reaction in nitrogen atmosphere from the chemicals CsCl, NaCl and SmCl 3 weighted stoichiometrically. The best possible crystallization temperature was obtained using thermal studies of the type DTA/TGA (the thermal treatment was allowed to proceed for 2.5 hours at 755 Centigrade, showing a temperature gradient of 10 Centigrade/minute). The structural characterization by powder X-ray diffraction (XDR) indicates that this elpasolite belongs to the Fm 3m (O h 5 ) space group and the optimized structural parameters are as follows: a 0 = 10.8342 Armstrong, V 1271.72 Armstrong 3 , Z=4, M=651.88, D x =3.406 y D exp=3.41 ± 0.01. The profile refinement, using the Rietveld method, allowed us to fit the experimental and the calculated intensities of a total of 32 lines. The above result indicates that the condition R exp 2+ + 3Cl -1 and the counter ions filling the octahedral holes, in full agreement with anti fluorite type crystal. According to the above description, these elpasolite adopt the form (M 1/3 □ 2/3 ) 4 X 2 , where M labels the central metal, X stand for the chlorine ions and □ represent the vacancies, which may accommodate a significant amount of defects without collapsing. This experimental study provides the necessary input to test theoretical models against experimental data. (Author)

Theoretical characterizations of novel C2H5O+ reactions

Science.gov (United States)

Hudson, Charles E.; McAdoo, David J.

2004-03-01

Assorted reactions of C2H5O+ isomers are characterized by theory, including tracing their courses by means of intrinsic reaction coordinate computations. We establish that CH3CH=OH+ eliminates methane by transferring H from oxygen to a methyl hydrogen and then to the CC bond to produce CHO++CH4. This adds to the limited knowledge of the involvement of hypervalent structures in the reactions of cations in the gas phase. Second, we characterized the course of CH3CH=OH+-->H3O++HC[triple bond; length as m-dash]CH. In this dissociation, H first migrates from the methyl to the oxygen to give O-protonated vinyl alcohol, a stable intermediate. Then the H2O swings outward to over the middle of the CC bond while one of the two hydrogens on the non-O-bearing carbon revolves to between the oxygen and the two carbons, leading to formation of a [H3O+ HC[triple bond; length as m-dash]CH] complex. This complex contains sufficient energy to dissociate its partners because a high barrier is crossed in its formation. Third, we found that methane elimination from CH3O+=CH2 involves stretching of the CH3---O bond and then rotation of the methyl so that a methyl hydrogen is pointed directly toward the oxygen. This reaction is completed by further rotation of the methyl to abstract a methylene hydrogen to the opposite side of the methyl from that initially bonded to oxygen. This clearly establishes that this dissociation takes place through an ion-neutral complex. Each of the reaction coordinates for the three preceding reactions traverses a novel bonding stage involving H, evidence that such are not unusual in gas phase ion chemistry. Finally, we showed that in the rearrangement CH3O+=CH2-->CH2=O+CH3, before Ht is transferred CH2 rotates around the C=C bond from being in the skeletal plane to being perpendicular to it, and Ht remains in the skeletal plane throughout its transfer. This pathway appears to balance avoiding an orbital symmetry-forbidden suprafacial transition state with

Theoretical analysis and modeling of Thickness-Expansion Mode (TEM) sensors for fluid characterization.

Science.gov (United States)

Elvira, Luis; Resa, Pablo; Castro, Pedro

2013-03-01

In this paper, the principles of Thickness-Expansion Mode (TEM) resonators for the characterization of fluids are described. From the measurement of the resonance parameters of a TEM piezoelectric transducer, the compressional acoustic impedance of gases and liquids can be determined. Since the propagation of mechanical waves into the fluid is not necessary, information in a wide range of frequencies can be obtained. Alternatively, these sensors can be driven in combination with other ultrasonic techniques to simultaneously determine the density, speed of sound and viscosity of samples. Some potential applications include the probe monitoring of processes and the characterization of fluids under harsh conditions. The main experimental criteria for the design and construction of high-resolution impedance meters (such as piezoelectric material, protective coating or thermal response) have been studied using equivalent electrical circuit modeling and finite element analysis. Copyright © 2012 Elsevier B.V. All rights reserved.

Information Theoretic Characterization of Physical Theories with Projective State Space

Science.gov (United States)

Zaopo, Marco

2015-08-01

Probabilistic theories are a natural framework to investigate the foundations of quantum theory and possible alternative or deeper theories. In a generic probabilistic theory, states of a physical system are represented as vectors of outcomes probabilities and state spaces are convex cones. In this picture the physics of a given theory is related to the geometric shape of the cone of states. In quantum theory, for instance, the shape of the cone of states corresponds to a projective space over complex numbers. In this paper we investigate geometric constraints on the state space of a generic theory imposed by the following information theoretic requirements: every non completely mixed state of a system is perfectly distinguishable from some other state in a single shot measurement; information capacity of physical systems is conserved under making mixtures of states. These assumptions guarantee that a generic physical system satisfies a natural principle asserting that the more a state of the system is mixed the less information can be stored in the system using that state as logical value. We show that all theories satisfying the above assumptions are such that the shape of their cones of states is that of a projective space over a generic field of numbers. Remarkably, these theories constitute generalizations of quantum theory where superposition principle holds with coefficients pertaining to a generic field of numbers in place of complex numbers. If the field of numbers is trivial and contains only one element we obtain classical theory. This result tells that superposition principle is quite common among probabilistic theories while its absence gives evidence of either classical theory or an implausible theory.

Characterization of the Valence and Conduction Band Levels of n = 1 2D Perovskites: A Combined Experimental and Theoretical Investigation

KAUST Repository

Silver, Scott

2018-02-13

This study presents a combined experimental and theoretical study of the electronic structure of two 2D metal halide perovskite films. Ultraviolet and inverse photoemission spectroscopies are performed on solution-processed thin films of the n = 1 layered perovskite butylammonium lead iodide and bromide, BA2PbI4 and BA2PbBr4, characterized by optical absorption and X-ray diffraction, to determine their valence and conduction band densities of states, transport gaps, and exciton binding energies. The electron spectroscopy results are compared with the densities of states determined by density functional theory calculations. The remarkable agreement between experiment and calculation enables a detailed identification and analysis of the organic and inorganic contributions to the valence and conduction bands of these two hybrid perovskites. The electron affinity and ionization energies are found to be 3.1 and 5.8 eV for BA2PbI4, and 3.1 and 6.5 eV for BA2PbBr4. The exciton binding energies are estimated to be 260 and 300 meV for the two materials, respectively. The 2D lead iodide and bromide perovskites exhibit significantly less band dispersion and a larger density of states at the band edges than the 3D analogs. The effects of using various organic ligands are also discussed.

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

Science.gov (United States)

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

2017-08-01

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

New opportunity for enzymatic modification of fats and oils with industrial potentials

DEFF Research Database (Denmark)

Guo, Zheng; Xu, Xuebing

2005-01-01

Novozym 435 (Candida antarctica lipase)-catalyzed glycerolysis of commercial oils and fats to produce monoglycerides (MGs) was investigated using a tetraammonium-based ionic liquid (IL) as a reaction medium. A 90% yield of MGs and nearly 100% conversion of triglycerides in this ionic liquid were...... achieved, markedly higher than in normal solvents. The amphiphilic structure of cocosalkyl pentaethoxi methyl ammonium methosulfate (CPMA·MS) was suggested to be capable of creating a compatible system for glycerol, oils and fats, as well as inducing the shift of reaction equilibrium to the formation of MG...

Mixed phase clouds: observations and theoretical advances (overview)

Science.gov (United States)

Korolev, Alexei

2013-04-01

Mixed phase clouds play important role in precipitation formation and radiation budget of the Earth. The microphysical measurements in mixed phase clouds are notoriously difficult due to many technical challenges. The airborne instrumentation for characterization of the microstructure of mixed phase clouds is discussed. The results multiyear airborne observations and measurements of frequency of occurrence of mixed phase, characteristic spatial scales, humidity in mixed phase and ice clouds are presented. A theoretical framework describing the thermodynamics and phase transformation of a three phase component system consisting of ice particles, liquid droplets and water vapor is discussed. It is shown that the Wegener-Bergeron-Findeisen process plays different role in clouds with different dynamics. The problem of maintenance and longevity of mixed phase clouds is discussed.

Black hole state counting in loop quantum gravity: a number-theoretical approach.

Science.gov (United States)

Agulló, Iván; Barbero G, J Fernando; Díaz-Polo, Jacobo; Fernández-Borja, Enrique; Villaseñor, Eduardo J S

2008-05-30

We give an efficient method, combining number-theoretic and combinatorial ideas, to exactly compute black hole entropy in the framework of loop quantum gravity. Along the way we provide a complete characterization of the relevant sector of the spectrum of the area operator, including degeneracies, and explicitly determine the number of solutions to the projection constraint. We use a computer implementation of the proposed algorithm to confirm and extend previous results on the detailed structure of the black hole degeneracy spectrum.

Resistance and Renewal in Theoretical Psychology

DEFF Research Database (Denmark)

psychology, resistance and renewal, form the overall theme for a selection of theoretical papers that is framed — in this iteration of the International Society for Theoretical Psychology's (ISTP) proceedings — by reflections on the 30 year history of the ISTP as well as by considerations of the future....... The diversity and creativity of the work undertaken within theoretical psychology is further exemplified by papers on the history of the ISTP and theoretical psychology, a new paradigm for functional disorders, experimental introspection and techniques of self, the performativity of psychological science......Theoretical psychologists continue to challenge psychology, related disciplines and the work of other theoretical psychologists through a wide variety of activities that include conceptual clarification and creative theorizing. In many cases, these activities are experienced by the relevant...

Evaluating the accuracy of theoretical one-bond 13 C─13 C scalar couplings and their ability to predict structure in a natural product.

Science.gov (United States)

Powell, Jacob; Valenti, Domenic; Bobnar, Harley; Drain, Erika; Elliott, Blaine; Frank, Sydney; McCullough, Tyler; Moore, Sean; Kettring, Andrew; Iuliucci, Robbie; Harper, James K

2017-11-01

This study explores the feasibility of using a combination of experimental and theoretical 1-bond 13 C─ 13 C scalar couplings ( 1 J CC ) to establish structure in organic compounds, including unknowns. Historically, n J CC and n J CH studies have emphasized 2 and 3-bond couplings, yet 1 J CC couplings exhibit significantly larger variations. Moreover, recent improvements in experimental measurement and data processing methods have made 1 J CC data more available. Herein, an approach is evaluated in which a collection of theoretical structures is created from a partial nuclear magnetic resonance structural characterization. Computed 1 J CC values are compared to experimental data to identify candidates giving the best agreement. This process requires knowledge of the error in theoretical methods, thus the B3LYP, B3PW91, and PBE0 functionals are evaluated by comparing to 27 experimental values from INADEQUATE. Respective errors of ±1.2, ±3.8, and ±2.3 Hz are observed. An initial test of this methodology involves the natural product 5-methylmellein. In this case, only a single candidate matches experimental data with high statistical confidence. This analysis establishes the intramolecular hydrogen-bonding arrangement, ring heteroatom identity, and conformation at one position. This approach is then extended to hydroheptelidic acid, a natural product not fully characterized in prior studies. The experimental/theoretical approach proposed herein identifies a single best-fit structure from among 26 candidates and establishes, for the first time, 1 configuration and 3 conformations to complete the characterization. These results suggest that accurate and complete structural characterizations of many moderately sized organic structures (<800 Da) may be possible using only 1 J CC data. Copyright © 2017 John Wiley & Sons, Ltd.

Theoretical study of hyperfine fields due to S-P and transition impurities in gadolinium matrix

International Nuclear Information System (INIS)

Santos Leal, C.E. dos.

1985-01-01

This work presents a systematic theoretical study for the hyperfine field due to diluted s-p-and transition impurities in metallic gadolinium matrices. The peculiarities de a gadolinium matrix are shown, they are characterized by a semi-completed 4f-shell, which is far from (below) the energetic levels such as the type s-p and d-conduction bands. (author)

Alternative Axiomatic Characterizations of the Grey Shapley Value

Directory of Open Access Journals (Sweden)

Sirma Zeynep Alparslan Gok

2014-05-01

Full Text Available The Shapley value, one of the most common solution concepts of cooperative game theory is defined and axiomatically characterized in different game-theoretic models. Certainly, the Shapley value can be used in interesting sharing cost/reward problems in the Operations Research area such as connection, routing, scheduling, production and inventory situations. In this paper, we focus on the Shapley value for cooperative games, where the set of players is finite and the coalition values are interval grey numbers. The central question in this paper is how to characterize the grey Shapley value. In this context, we present two alternative axiomatic characterizations. First, we characterize the grey Shapley value using the properties of efficiency, symmetry and strong monotonicity. Second, we characterize the grey Shapley value by using the grey dividends.

Wireless Information-Theoretic Security in an Outdoor Topology with Obstacles: Theoretical Analysis and Experimental Measurements

Directory of Open Access Journals (Sweden)

Dagiuklas Tasos

2011-01-01

Full Text Available This paper presents a Wireless Information-Theoretic Security (WITS scheme, which has been recently introduced as a robust physical layer-based security solution, especially for infrastructureless networks. An autonomic network of moving users was implemented via 802.11n nodes of an ad hoc network for an outdoor topology with obstacles. Obstructed-Line-of-Sight (OLOS and Non-Line-of-Sight (NLOS propagation scenarios were examined. Low-speed user movement was considered, so that Doppler spread could be discarded. A transmitter and a legitimate receiver exchanged information in the presence of a moving eavesdropper. Average Signal-to-Noise Ratio (SNR values were acquired for both the main and the wiretap channel, and the Probability of Nonzero Secrecy Capacity was calculated based on theoretical formula. Experimental results validate theoretical findings stressing the importance of user location and mobility schemes on the robustness of Wireless Information-Theoretic Security and call for further theoretical analysis.

Neutrosophic Game Theoretic Approach to Indo-Pak Conflict over Jammu-Kashmir

Directory of Open Access Journals (Sweden)

Surapati Pramanik

2014-03-01

Full Text Available The study deals with the enduring conflict between India and Pakistan over Jammu and Kashmir since 1947. The ongoing conflict is analyzed as an enduring rivalry; characterized by three major wars (1947-48, 1965, 1971, low intensity military conflict (Siachen, mini war at Kargil (1999, internal insurgency, cross border terrorism. We examine the progress and the status of the dispute, as well as the dynamics of the India Pakistan relationship by considering the influence of USA and China in crisis dynamics. We discuss the possible solutions offered by the various study groups and persons. Most of the studies were done in crisp environment. Pramanik and Roy (S. Pramanik and T.K. Roy, Game theoretic model to the Jammu-Kashmir conflict between India and Pakistan. International Journal of Mathematical Archive (IJMA, 4(8 (2013, 162-170. studied game theoretic model toJammu and Kashmir conflict in crisp environment. In the present study we have extended the concept of the game theoric model of the Jammu and Kashmir conflict in neutrosophic envirorment. We have explored the possibilities and developed arguments for an application of principle of neutrosophic game theory to understand properly of the Jammu and Kashmir conflict in terms of goals and strategy of either side. Standard 2×2 zero-sum game theoretic model used to identify an optimal solution.

A Theoretical Analysis of the Influence of Electroosmosis on the Effective Ionic Mobility in Capillary Zone Electrophoresis

Science.gov (United States)

Hijnen, Hens

2009-01-01

A theoretical description of the influence of electroosmosis on the effective mobility of simple ions in capillary zone electrophoresis is presented. The mathematical equations derived from the space-charge model contain the pK[subscript a] value and the density of the weak acid surface groups as parameters characterizing the capillary. It is…

Hash functions and information theoretic security

DEFF Research Database (Denmark)

Bagheri, Nasoor; Knudsen, Lars Ramkilde; Naderi, Majid

2009-01-01

Information theoretic security is an important security notion in cryptography as it provides a true lower bound for attack complexities. However, in practice attacks often have a higher cost than the information theoretic bound. In this paper we study the relationship between information theoretic...

Net alkalinity and net acidity 1: Theoretical considerations

International Nuclear Information System (INIS)

Kirby, Carl S.; Cravotta, Charles A.

2005-01-01

Net acidity and net alkalinity are widely used, poorly defined, and commonly misunderstood parameters for the characterization of mine drainage. The authors explain theoretical expressions of 3 types of alkalinity (caustic, phenolphthalein, and total) and acidity (mineral, CO 2 , and total). Except for rarely-invoked negative alkalinity, theoretically defined total alkalinity is closely analogous to measured alkalinity and presents few practical interpretation problems. Theoretically defined 'CO 2 -acidity' is closely related to most standard titration methods with an endpoint pH of 8.3 used for determining acidity in mine drainage, but it is unfortunately named because CO 2 is intentionally driven off during titration of mine-drainage samples. Using the proton condition/mass-action approach and employing graphs to illustrate speciation with changes in pH, the authors explore the concept of principal components and how to assign acidity contributions to aqueous species commonly present in mine drainage. Acidity is defined in mine drainage based on aqueous speciation at the sample pH and on the capacity of these species to undergo hydrolysis to pH 8.3. Application of this definition shows that the computed acidity in mgL -1 as CaCO 3 (based on pH and analytical concentrations of dissolved Fe II , Fe III , Mn, and Al in mgL -1 ):acidity calculated =50{1000(10 -pH )+[2(Fe II )+3(Fe III )]/56+2(Mn) /55+3(Al)/27}underestimates contributions from HSO 4 - and H + , but overestimates the acidity due to Fe 3+ and Al 3+ . However, these errors tend to approximately cancel each other. It is demonstrated that 'net alkalinity' is a valid mathematical construction based on theoretical definitions of alkalinity and acidity. Further, it is shown that, for most mine-drainage solutions, a useful net alkalinity value can be derived from: (1) alkalinity and acidity values based on aqueous speciation (2) measured alkalinity minus calculated acidity, or (3) taking the negative of the

Net alkalinity and net acidity 1: Theoretical considerations

Science.gov (United States)

Kirby, C.S.; Cravotta, C.A.

2005-01-01

Net acidity and net alkalinity are widely used, poorly defined, and commonly misunderstood parameters for the characterization of mine drainage. The authors explain theoretical expressions of 3 types of alkalinity (caustic, phenolphthalein, and total) and acidity (mineral, CO2, and total). Except for rarely-invoked negative alkalinity, theoretically defined total alkalinity is closely analogous to measured alkalinity and presents few practical interpretation problems. Theoretically defined "CO 2-acidity" is closely related to most standard titration methods with an endpoint pH of 8.3 used for determining acidity in mine drainage, but it is unfortunately named because CO2 is intentionally driven off during titration of mine-drainage samples. Using the proton condition/mass- action approach and employing graphs to illustrate speciation with changes in pH, the authors explore the concept of principal components and how to assign acidity contributions to aqueous species commonly present in mine drainage. Acidity is defined in mine drainage based on aqueous speciation at the sample pH and on the capacity of these species to undergo hydrolysis to pH 8.3. Application of this definition shows that the computed acidity in mg L -1 as CaCO3 (based on pH and analytical concentrations of dissolved FeII, FeIII, Mn, and Al in mg L -1):aciditycalculated=50{1000(10-pH)+[2(FeII)+3(FeIII)]/56+2(Mn)/ 55+3(Al)/27}underestimates contributions from HSO4- and H+, but overestimates the acidity due to Fe3+ and Al3+. However, these errors tend to approximately cancel each other. It is demonstrated that "net alkalinity" is a valid mathematical construction based on theoretical definitions of alkalinity and acidity. Further, it is shown that, for most mine-drainage solutions, a useful net alkalinity value can be derived from: (1) alkalinity and acidity values based on aqueous speciation, (2) measured alkalinity minus calculated acidity, or (3) taking the negative of the value obtained in a

Photoluminescence of crystalline and disordered BTO:Mn powder: Experimental and theoretical modeling

International Nuclear Information System (INIS)

Gurgel, M.F.C.; Espinosa, J.W.M.; Campos, A.B.; Rosa, I.L.V.; Joya, M.R.; Souza, A.G.; Zaghete, M.A.; Pizani, P.S.; Leite, E.R.; Varela, J.A.; Longo, E.

2007-01-01

Disordered and crystalline Mn-doped BaTiO 3 (BTO:Mn) powders were synthesized by the polymeric precursor method. After heat treatment, the nature of visible photoluminescence (PL) at room temperature in amorphous BTO:Mn was discussed, considering results of experimental and theoretical studies. X-ray diffraction (XRD), PL, and UV-vis were used to characterize this material. Rietveld refinement of the BTO:Mn from XRD data was used to built two models, which represent the crystalline BTO:Mn (BTO:Mn c ) and disordered BTO:Mn (BTO:Mn d ) structures. Theses models were analyzed by the periodic ab initio quantum mechanical calculations using the CRYSTAL98 package within the framework of density functional theory at the B3LYP level. The experimental and theoretical results indicated that PL is related with the degree of disorder in the BTO:Mn powders and also suggests the presence of localized states in the disordered structure

Theoretical chemistry advances and perspectives

CERN Document Server

Eyring, Henry

1980-01-01

Theoretical Chemistry: Advances and Perspectives, Volume 5 covers articles concerning all aspects of theoretical chemistry. The book discusses the mean spherical approximation for simple electrolyte solutions; the representation of lattice sums as Mellin-transformed products of theta functions; and the evaluation of two-dimensional lattice sums by number theoretic means. The text also describes an application of contour integration; a lattice model of quantum fluid; as well as the computational aspects of chemical equilibrium in complex systems. Chemists and physicists will find the book usef

Department of Theoretical Physics - Overview

International Nuclear Information System (INIS)

Kwiecinski, J.

2002-01-01

Full text: Research activity of the Department of Theoretical Physics concerns theoretical high energy and elementary particle physics, intermediate energy particle physics, theoretical nuclear physics, theory of nuclear matter, theory of quark-gluon plasma and of relativistic heavy ion collisions, theoretical astrophysics and general physics. There is some emphasis on the phenomenological applications of the theoretical research yet the more formal problems are also considered. The detailed summary of the research projects and of the results obtained in various fields is given in the abstracts. Our Department successfully collaborates with other Departments of the Institute as well as with several scientific institutions both in Poland and abroad. In particular, members of our Department participate in the EC network which allows for the mobility of researchers. Several members of our Department have also participated in the research projects funded by the State Committee for Scientific Research. Besides pure research, members of our Department are also involved in graduate and undergraduate teaching activity both at our Institute and at other academic institutions in Cracow. At present, eight students are working towards their Ph.D. degrees under the supervision of senior members of the Department. (author)

Department of Theoretical Physics - Overview

International Nuclear Information System (INIS)

Kwiecinski, J.

2001-01-01

Full text: Research activity of the Department of Theoretical Physics concerns theoretical high-energy and elementary particle physics, intermediate energy particle physics, theoretical nuclear physics, theory of nuclear matter, theory of quark-gluon plasma and relativistic heavy-ion collisions, theoretical astrophysics and general physics. There is some emphasis on the phenomenological applications of the theoretical research yet more formal problems are also considered. A detailed summary of the research projects and of the results obtained in various field is given in the abstracts. Our Department actively collaborates with other Departments of the Institute as well as with several scientific institutions both in Poland and abroad. In particular, members of our Department participate in the EC network, which stimulates the mobility of researchers. Several members of our Department also participated in the research projects funded by the Polish Committee for Scientific Research (KBN). Besides pure research, members of our Department are also involved in graduate and up graduate teaching activity at our Institute as well as at other academic institution in Cracow. At present nine students are working on their Ph.D. degrees under the supervision of senior members of the Department. (author)

Combining metadynamics simulation and experiments to characterize dendrimers in solution

NARCIS (Netherlands)

Pavan, G.M.; Barducci, A.; Albertazzi, L.; Parrinello, M.

2013-01-01

We report a combined theoretical-experimental approach to characterize dendrimers and Polyethylene Glycol (PEG)-dendrimer hybrids in solution. Well-tempered metadynamics simulation allows for an exhaustive sampling of the conformational fluctuations in solution. In contrast to classical molecular

Experimental and NMR theoretical methodology applied to geometric analysis of the bioactive clerodane trans-dehydrocrotonin

Energy Technology Data Exchange (ETDEWEB)

Soares, Breno Almeida; Firme, Caio Lima, E-mail: firme.caio@gmail.com, E-mail: caiofirme@quimica.ufrn.br [Universidade Federal do Rio Grande do Norte (UFRN), Natal, RN (Brazil). Instituto de Quimica; Maciel, Maria Aparecida Medeiros [Universidade Potiguar, Natal, RN (Brazil). Programa de Pos-graduacao em Biotecnologia; Kaiser, Carlos R. [Universidade Federal do Rio de Janeiro (UFRJ), RJ (Brazil). Instituto de Quimica; Schilling, Eduardo; Bortoluzzi, Adailton J. [Universidade Federal de Santa Catarina (UFSC), Florianopolis, SC (Brazil). Departamento de Quimica

2014-04-15

trans-Dehydrocrotonin (t-DCTN) a bioactive 19-nor-diterpenoid clerodane type isolated from Croton cajucara Benth, is one of the most investigated clerodane in the current literature. In this work, a new approach joining X-ray diffraction data, nuclear magnetic resonance (NMR) data and theoretical calculations was applied to the thorough characterization of t-DCTN. For that, the geometry of t-DCTN was reevaluated by X-ray diffraction as well as {sup 1}H and {sup 13}C NMR data, whose geometrical parameters where compared to those obtained from B3LYP/6-311G++(d,p) level of theory. From the evaluation of both calculated and experimental values of {sup 1}H and {sup 13}C NMR chemical shifts and spin-spin coupling constants, it was found very good correlations between theoretical and experimental magnetic properties of t-DCTN. Additionally, the delocalization indexes between hydrogen atoms correlated accurately with theoretical and experimental spin-spin coupling constants. An additional topological analysis from quantum theory of atoms in molecules (QTAIM) showed intramolecular interactions for t-DCTN. (author)

Experimental and NMR theoretical methodology applied to geometric analysis of the bioactive clerodane trans-dehydrocrotonin

International Nuclear Information System (INIS)

Soares, Breno Almeida; Firme, Caio Lima; Maciel, Maria Aparecida Medeiros; Kaiser, Carlos R.; Schilling, Eduardo; Bortoluzzi, Adailton J.

2014-01-01

trans-Dehydrocrotonin (t-DCTN) a bioactive 19-nor-diterpenoid clerodane type isolated from Croton cajucara Benth, is one of the most investigated clerodane in the current literature. In this work, a new approach joining X-ray diffraction data, nuclear magnetic resonance (NMR) data and theoretical calculations was applied to the thorough characterization of t-DCTN. For that, the geometry of t-DCTN was reevaluated by X-ray diffraction as well as 1 H and 13 C NMR data, whose geometrical parameters where compared to those obtained from B3LYP/6-311G++(d,p) level of theory. From the evaluation of both calculated and experimental values of 1 H and 13 C NMR chemical shifts and spin-spin coupling constants, it was found very good correlations between theoretical and experimental magnetic properties of t-DCTN. Additionally, the delocalization indexes between hydrogen atoms correlated accurately with theoretical and experimental spin-spin coupling constants. An additional topological analysis from quantum theory of atoms in molecules (QTAIM) showed intramolecular interactions for t-DCTN. (author)

Set-theoretic methods in control

CERN Document Server

Blanchini, Franco

2015-01-01

The second edition of this monograph describes the set-theoretic approach for the control and analysis of dynamic systems, both from a theoretical and practical standpoint.  This approach is linked to fundamental control problems, such as Lyapunov stability analysis and stabilization, optimal control, control under constraints, persistent disturbance rejection, and uncertain systems analysis and synthesis.  Completely self-contained, this book provides a solid foundation of mathematical techniques and applications, extensive references to the relevant literature, and numerous avenues for further theoretical study. All the material from the first edition has been updated to reflect the most recent developments in the field, and a new chapter on switching systems has been added.  Each chapter contains examples, case studies, and exercises to allow for a better understanding of theoretical concepts by practical application. The mathematical language is kept to the minimum level necessary for the adequate for...

High-level theoretical characterization of the vinoxy radical (•CH2CHO) + O2 reaction

Science.gov (United States)

Weidman, Jared D.; Allen, Ryan T.; Moore, Kevin B.; Schaefer, Henry F.

2018-05-01

Numerous processes in atmospheric and combustion chemistry produce the vinoxy radical (•CH2CHO). To understand the fate of this radical and to provide reliable energies needed for kinetic modeling of such processes, we have examined its reaction with O2 using highly reliable theoretical methods. Utilizing the focal point approach, the energetics of this reaction and subsequent reactions were obtained using coupled-cluster theory with single, double, and perturbative triple excitations [CCSD(T)] extrapolated to the complete basis set limit. These extrapolated energies were appended with several corrections including a treatment of full triples and connected quadruple excitations, i.e., CCSDT(Q). In addition, this study models the initial vinoxy radical + O2 reaction for the first time with multireference methods. We predict a barrier for this reaction of approximately 0.4 kcal mol-1. This result agrees with experimental findings but is in disagreement with previous theoretical studies. The vinoxy radical + O2 reaction produces a 2-oxoethylperoxy radical which can undergo a number of unimolecular reactions. Abstraction of a β-hydrogen (a 1,4-hydrogen shift) and dissociation back to reactants are predicted to be competitive to each other due to their similar barriers of 21.2 and 22.3 kcal mol-1, respectively. The minimum-energy β-hydrogen abstraction pathway produces a hydroperoxy radical (QOOH) that eventually decomposes to formaldehyde, CO, and •OH. Two other unimolecular reactions of the peroxy radical are α-hydrogen abstraction (38.7 kcal mol-1 barrier) and HO2• elimination (43.5 kcal mol-1 barrier). These pathways lead to glyoxal + •OH and ketene + HO2• formation, respectively, but they are expected to be uncompetitive due to their high barriers.

Applications of immobilized Thermomyces lanuginosa lipase in interesterification

DEFF Research Database (Denmark)

Yang, Tiankui; Fruekilde, Maj-Britt; Xu, Xuebing

2003-01-01

(RSM). Thermomyces lanuginosa lipase had an activity similar to that of immobilized Rhizomucor miehei lipase (Lipozyme RM IM) in the glycerolysis of sunflower oil, but the former had higher activity at a low reaction temperature (5degreesC). Thermomyces lanuginosa lipase was found to have much lower...... catalytic activity than Lipozyme RM IM in the acidolysis of sunflower oil with caprylic acid. However, the activity of T. lanuginosa lipase was only slightly lower than that of Lipozyme RM IM in the ester-ester exchange between tripalmitin (PPP) and the ethyl esters of EPA and DHA (EE). For this reason...

Synthesis of Monoacylglycerol Rich in Polyunsaturated Fatty Acids from Tuna Oil with Immobilized Lipase AK

DEFF Research Database (Denmark)

Pawongrat, Ratchapol; Xu, Xuebing; H-Kittikun, Aran

2007-01-01

The aim of this study was to produce monoacylglycerols (MAG) rich in polyunsaturated fatty acids (PUFA), especially eicosapentaenoic acid (EPA) and docosahexaenoic acid (DHA), by glycerolysis of tuna oil with lipase AK from Pseudomonas fluorescence immobilized on Accurel EP-100 (IM-AK). tert...... on tuna oil. The temperature was controlled at 45 degrees C. Under these conditions, with a 24 h reaction, the yield of MAG was 24.6%, but containing 56.0 wt% PUFA (EPA and DHA). Stability of the IM-AK was also studied. The hydrolytic activity of the enzyme remained at 88% and 80% of initial activity...

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

Science.gov (United States)

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

1990-01-01

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

Entanglement of two-mode Gaussian states: characterization and experimental production and manipulation

Energy Technology Data Exchange (ETDEWEB)

Laurat, Julien [Laboratoire Kastler Brossel, Case 74, Universite Pierre et Marie curie, 4 Place Jussieu, 75252 Paris cedex 05 (France); Keller, Gaelle [Laboratoire Kastler Brossel, Case 74, Universite Pierre et Marie curie, 4 Place Jussieu, 75252 Paris cedex 05 (France); Oliveira-Huguenin, Jose Augusto [Laboratoire Kastler Brossel, Case 74, Universite Pierre et Marie curie, 4 Place Jussieu, 75252 Paris cedex 05 (France); Fabre, Claude [Laboratoire Kastler Brossel, Case 74, Universite Pierre et Marie curie, 4 Place Jussieu, 75252 Paris cedex 05 (France); Coudreau, Thomas [Laboratoire Kastler Brossel, Case 74, Universite Pierre et Marie curie, 4 Place Jussieu, 75252 Paris cedex 05 (France); Laboratoire Materiaux et Phenomenes Quantiques, Case 7021, Universite Denis Diderot, 2 Place Jussieu, 75251 Paris cedex 05 (France); Serafini, Alessio [Dipartimento di Fisica ' E R Caianiello' , Universita di Salerno (Italy); CNR-Coherentia, Gruppo di Salerno (Italy); and INFN Sezione di Napoli-Gruppo Collegato di Salerno, Via S Allende, 84081 Baronissi (Saudi Arabia) (Italy); Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT (United Kingdom); Adesso, Gerardo [Dipartimento di Fisica ' E R Caianiello' , Universita di Salerno (Italy); CNR-Coherentia, Gruppo di Salerno (Italy); and INFN Sezione di Napoli-Gruppo Collegato di Salerno, Via S Allende, 84081 Baronissi (Saudi Arabia) (Italy); Illuminati, Fabrizio [Dipartimento di Fisica ' E R Caianiello' , Universita di Salerno (Italy) and CNR-Coherentia, Gruppo di Salerno (Italy) and INFN Sezione di Napoli-Gruppo Collegato di Salerno, Via S Allende, 84081 Baronissi (SA) (Italy)

2005-12-01

A powerful theoretical structure has emerged in recent years on the characterization and quantification of entanglement in continuous-variable systems. After reviewing this framework, we will illustrate it with an original set-up based on a type-II OPO (optical parametric oscillator) with adjustable mode coupling. Experimental results allow a direct verification of many theoretical predictions and provide a sharp insight into the general properties of two-mode Gaussian states and entanglement resource manipulation.

Entanglement of two-mode Gaussian states: characterization and experimental production and manipulation

International Nuclear Information System (INIS)

Laurat, Julien; Keller, Gaelle; Oliveira-Huguenin, Jose Augusto; Fabre, Claude; Coudreau, Thomas; Serafini, Alessio; Adesso, Gerardo; Illuminati, Fabrizio

2005-01-01

A powerful theoretical structure has emerged in recent years on the characterization and quantification of entanglement in continuous-variable systems. After reviewing this framework, we will illustrate it with an original set-up based on a type-II OPO (optical parametric oscillator) with adjustable mode coupling. Experimental results allow a direct verification of many theoretical predictions and provide a sharp insight into the general properties of two-mode Gaussian states and entanglement resource manipulation

Examining Asymmetrical Relationships of Organizational Learning Antecedents: A Theoretical Model

Directory of Open Access Journals (Sweden)

Ery Tri Djatmika

2016-02-01

Full Text Available Global era is characterized by highly competitive advantage market demand. Responding to the challenge of rapid environmental changes, organizational learning is becoming a strategic way and solution to empower people themselves within the organization in order to create a novelty as valuable positioning source. For research purposes, determining the influential antecedents that affect organizational learning is vital to understand research-based solutions given for practical implications. Accordingly, identification of variables examined by asymmetrical relationships is critical to establish. Possible antecedent variables come from organizational and personal point of views. It is also possible to include a moderating one. A proposed theoretical model of asymmetrical effects of organizational learning and its antecedents is discussed in this article.

Kinetic Adsorption Study of Silver Nanoparticles on Natural Zeolite: Experimental and Theoretical Models

Directory of Open Access Journals (Sweden)

Alvaro Ruíz-Baltazar

2015-12-01

Full Text Available In this research, the adsorption capacity of Ag nanoparticles on natural zeolite from Oaxaca is presented. In order to describe the adsorption mechanism of silver nanoparticles on zeolite, experimental adsorption models for Ag ions and Ag nanoparticles were carried out. These experimental data obtained by the atomic absorption spectrophotometry technique were compared with theoretical models such as Lagergren first-order, pseudo-second-order, Elovich, and intraparticle diffusion. Correlation factors R2 of the order of 0.99 were observed. Analysis by transmission electron microscopy describes the distribution of the silver nanoparticles on the zeolite outer surface. Additionally, a chemical characterization of the material was carried out through a dilution process with lithium metaborate. An average value of 9.3 in the Si/Al ratio was observed. Factors such as the adsorption behavior of the silver ions and the Si/Al ratio of the zeolite are very important to support the theoretical models and establish the adsorption mechanism of Ag nanoparticles on natural zeolite.

Synthesis, spectroscopic and structural characterization of 5-benzoyl-4-phenyl-2-methylthio-1H-pyrimidine with theoretical calculations using density functional theory

Science.gov (United States)

İnkaya, Ersin; Dinçer, Muharrem; Şahan, Emine; Yıldırım, İsmail

2013-10-01

In this paper, we will report a combined experimental and theoretical investigation of the molecular structure and spectroscopic parameters (FT-IR, 1H NMR, 13C NMR) of 5-benzoyl-4-phenyl-2-methylthio-1H-pyrimidine. The compound crystallizes in the triclinic space group P-1 with Z = 2. The molecular geometry was also optimized using density functional theory (DFT/B3LYP) method with the 6-311G(d,p) and 6-311++G(d,p) basis sets in ground state and compared with the experimental data. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential (ESP). Also, non-linear optical properties of the title compound were performed at B3LYP/6-311++G(d,p) level. The theoretical results showed an excellent agreement with the experimental values.

Experimental, computational and theoretical studies of δ′ phase coarsening in Al–Li alloys

International Nuclear Information System (INIS)

Pletcher, B.A.; Wang, K.G.; Glicksman, M.E.

2012-01-01

Experimental characterization of microstructure evolution in three binary Al–Li alloys provides critical tests of both diffusion screening theory and multiparticle diffusion simulations, which predict late-stage phase-coarsening kinetics. Particle size distributions, growth kinetics and maximum particle sizes obtained using quantitative, centered dark-field transmission electron microscopy are compared quantitatively with theoretical and computational predictions. We also demonstrate the dependence on δ′ precipitate volume fraction of the rate constant for coarsening and the microstructure’s maximum particle size, both of which remained undetermined for this alloy system for nearly a half century. Our experiments show quantitatively that the diffusion-screening theoretical description of phase coarsening yields reasonable kinetic predictions, and that useful simulations of microstructure evolution are obtained via multiparticle diffusion. The tested theory and simulation method will provide useful tools for future design of two-phase alloys for elevated temperature applications.

Dual-Mode Measurement and Theoretical Analysis of Evaporation Kinetics of Binary Mixtures

Science.gov (United States)

Song, Hanyu; He, Chi-Ruei; Basdeo, Carl; Li, Ji-Qin; Ye, Dezhuang; Kalonia, Devendra; Li, Si-Yu; Fan, Tai-Hsi

Theoretical and experimental investigations are presented for the precision measurement of evaporation kinetics of binary mixtures using a quartz crystal resonator. A thin layer of light alcohol mixture including a volatile (methanol) and a much less volatile (1-butanol) components is deployed on top of the resonator. The normal or acoustic mode is to detect the moving liquid-vapor interface due to evaporation with a great spatial precision on the order of microns, and simultaneously the shear mode is used for in-situ detection of point viscosity or concentration of the mixture near the resonator. A one-dimensional theoretical model is developed to describe the underlying mass transfer and interfacial transport phenomena. Along with the modeling results, the transient evaporation kinetics, moving interface, and the stratification of viscosity of the liquid mixture during evaporation are simultaneously measured by the impedance response of the shear and longitudinal waves emitted from the resonator. The system can be used to characterize complicated evaporation kinetics involving multi-component fuels. American Chemical Society Petroleum Research Fund, NSF CMMI-0952646.

Nonlinear optical properties of chiral polyesters: a joint experimental and theoretical study

Science.gov (United States)

Biju, Philip; Sreekumar, K.

2003-10-01

A series of polyesters containing donor-acceptor π-conjugated polar segments (4,4'-azobenzene dicarbonyl chloride) and chiral building units [L(+)-diethyl tartrate] in the main chain were synthesized and characterized by spectroscopic (IR, UV-Vis, 1H NMR, 13C NMR), thermal (TG/DTG, DSC), and optical (refractive index, optical rotation techniques). Chiral order was induced with a preferred helical sense to attain noncentrosymmetric ordering of dipoles (polar order) in macroscopic dimensions by chemical synthesis (chemical poling). A comprehensive attempt has been made to correlate the polar order of the polymer chains with the chiral order arising out of a preferred helical sense of the chains. This has been achieved by adopting four different theoretical models and comparing the results with the experimentally observed values of the second order polarizability tensor β. The models used are (1) Logarithmic Law of Mixing (LLM), (2) the Extended Boundary Condition Method (EBCM), (3) The Random Field Ising Model (RFIM) and (4) Semiempirical Computational Model (SCM). The results of the theoretical predictions are compared with the experimentally determined values of β.

Theoretical insights on the antioxidant activity of edaravone free radical scavengers derivatives

Science.gov (United States)

Cerón-Carrasco, José P.; Roy, Hélène M.; Cerezo, Javier; Jacquemin, Denis; Laurent, Adèle D.

2014-04-01

The prediction of antioxidant properties is not straightforward due to the complexity of the in vivo systems. Here, we use theoretical descriptors, including the potential of ionization, the electrodonating power and the spin density distribution, to characterize the antioxidant capacity of edaravone (EDV) derivatives. Our computations reveal the relationship between these parameters and their potential bioactivity as free radical scavengers. We conclude that more efficient antioxidants could be synthesized by tuning the R1 and R2 positions of the EDV structure, rather than modifying the R3 group. Such modifications might improve the antioxidant activity in neutral and deprotonated forms.

Theoretical clarity is not “Manicheanism”

DEFF Research Database (Denmark)

Hjørland, Birger

2011-01-01

It is argued that in order to establish a new theoretical approach to information science it is necessary to express disagreement with some established views. The “social turn” in information science is not just exemplified in relation to the works of Marcia Bates but in relation to many different...... researchers in the field. Therefore it should not be taken personally, and the debate should focus on the substance. Marcia Bates has contributed considerably to information science. In spite of this some of her theoretical points of departure may be challenged. It is important to seek theoretical clarity...... and this may involve a degree of schematic confrontation that should not be confused with theoretical one-sidedness, “Manicheanism” or lack of respect....

Set-Theoretic Approach to Maturity Models

DEFF Research Database (Denmark)

Lasrado, Lester Allan

Despite being widely accepted and applied, maturity models in Information Systems (IS) have been criticized for the lack of theoretical grounding, methodological rigor, empirical validations, and ignorance of multiple and non-linear paths to maturity. This PhD thesis focuses on addressing...... these criticisms by incorporating recent developments in configuration theory, in particular application of set-theoretic approaches. The aim is to show the potential of employing a set-theoretic approach for maturity model research and empirically demonstrating equifinal paths to maturity. Specifically...... methodological guidelines consisting of detailed procedures to systematically apply set theoretic approaches for maturity model research and provides demonstrations of it application on three datasets. The thesis is a collection of six research papers that are written in a sequential manner. The first paper...

Physical property characterization of 183-H Basin sludge

International Nuclear Information System (INIS)

Biyani, R.K.; Delegard, C.H.

1995-01-01

This document describes the characterization of 183-H Basin sludge physical properties, e.g. bulk density of sludge and absorbent, and determination of free liquids. Calcination of crucible-size samples of sludge was also done and the resulting 'loss-on-ignition' was compared to the theoretical weight loss based on sludge analysis obtained from Weston Labs

Charge transfer through DNA/DNA duplexes and DNA/RNA hybrids: complex theoretical and experimental studies.

Science.gov (United States)

Kratochvílová, Irena; Vala, Martin; Weiter, Martin; Špérová, Miroslava; Schneider, Bohdan; Páv, Ondřej; Šebera, Jakub; Rosenberg, Ivan; Sychrovský, Vladimír

2013-01-01

Oligonucleotides conduct electric charge via various mechanisms and their characterization and understanding is a very important and complicated task. In this work, experimental (temperature dependent steady state fluorescence spectroscopy, time-resolved fluorescence spectroscopy) and theoretical (Density Functional Theory) approaches were combined to study charge transfer processes in short DNA/DNA and RNA/DNA duplexes with virtually equivalent sequences. The experimental results were consistent with the theoretical model - the delocalized nature of HOMO orbitals and holes, base stacking, electronic coupling and conformational flexibility formed the conditions for more effective short distance charge transfer processes in RNA/DNA hybrids. RNA/DNA and DNA/DNA charge transfer properties were strongly connected with temperature affected structural changes of molecular systems - charge transfer could be used as a probe of even tiny changes of molecular structures and settings. © 2013. Published by Elsevier B.V. All rights reserved.

The power of theoretical knowledge.

Science.gov (United States)

Alligood, Martha Raile

2011-10-01

Nursing theoretical knowledge has demonstrated powerful contributions to education, research, administration and professional practice for guiding nursing thought and action. That knowledge has shifted the primary focus of the nurse from nursing functions to the person. Theoretical views of the person raise new questions, create new approaches and instruments for nursing research, and expand nursing scholarship throughout the world.

Department of Theoretical Physics - Overview

International Nuclear Information System (INIS)

Kwiecinski, J.

2000-01-01

Full text: Research activity of the Department of Theoretical Physics concerns theoretical high-energy and elementary particle physics, intermediate energy particle physics, theoretical nuclear physics, theory of nuclear matter, theory of quark-gluon plasma and of relativistic heavy-ion collisions, theoretical astrophysics and general physics. There is some emphasis on the phenomenological applications of the theoretical research, yet the more formal problems are also considered. The detailed summary of the research projects and of the results obtained in various fields is given in the abstracts. Our Department actively collaborates with other Departments of the Institute as well as with several scientific institutions both in Poland and abroad. In particular members of our Department participate in the EC network which allows mobility of researchers. Several members of our Department have also participated in the research projects funded by the Polish Committee for Scientific Research (KBN). The complete list of grants is listed separately. Besides pure research, members of our Department are also involved in graduate and undergraduate teaching activity both at our Institute as well as at other academic institutions in Cracow. At present five students are working for their Ph.D. or MSc degrees under supervision of the senior members from the Department. We continue our participation at the EC SOCRATES-ERASMUS educational programme which allows exchange of graduate students between our Department and the Department of Physics of the University of Durham in the UK. (author)

Novel acid mono azo dye compound: Synthesis, characterization, vibrational, optical and theoretical investigations of 2-[(E)-(8-hydroxyquinolin-5-yl)-diazenyl]-4,5-dimethoxybenzoic acid

Science.gov (United States)

Saçmacı, Mustafa; Çavuş, Hatice Kanbur; Arı, Hatice; Şahingöz, Recep; Özpozan, Talat

2012-11-01

Novel acid mono azo dye, 2-[(E)-(8-hydroxyquinolin-5yl)-diazenyl]-4,5-dimethoxybenzoic acid (HQD), was synthesized by coupling diazonium salt solution of 2-amino-4,5-dimethoxybenzoic acid (DMA) with 8-hydroxyquinoline (HQ). This dye was characterized by UV-vis, IR & Raman, 1H and 13C NMR spectroscopic techniques and elemental analysis. The normal coordinate analysis of HQD was also performed to assign each band in vibrational spectra. DFT (B3LYP and B3PW91) calculations were employed to optimize the geometry, to interpret NMR spectra, to calculate and to determine the stable tautomeric structure of the compound. Natural Bond Orbital (NBO) analysis was performed to investigate intramolecular interactions. The vibrational spectral data obtained from solid phase IR & Raman spectra were assigned based on the results of the theoretical calculations. UV-vis spectroscopic technique was employed to obtain the optical band gap of HQD. The analysis of the optical absorption data revealed the existence of direct and indirect transitions in the optical band gaps. The optical band gaps of HQD have been found 1.95 and 1.90 eV for direct and indirect transitions, respectively.

Theoretical Mathematics

Science.gov (United States)

Stöltzner, Michael

Answering to the double-faced influence of string theory on mathematical practice and rigour, the mathematical physicists Arthur Jaffe and Frank Quinn have contemplated the idea that there exists a `theoretical' mathematics (alongside `theoretical' physics) whose basic structures and results still require independent corroboration by mathematical proof. In this paper, I shall take the Jaffe-Quinn debate mainly as a problem of mathematical ontology and analyse it against the backdrop of two philosophical views that are appreciative towards informal mathematical development and conjectural results: Lakatos's methodology of proofs and refutations and John von Neumann's opportunistic reading of Hilbert's axiomatic method. The comparison of both approaches shows that mitigating Lakatos's falsificationism makes his insights about mathematical quasi-ontology more relevant to 20th century mathematics in which new structures are introduced by axiomatisation and not necessarily motivated by informal ancestors. The final section discusses the consequences of string theorists' claim to finality for the theory's mathematical make-up. I argue that ontological reductionism as advocated by particle physicists and the quest for mathematically deeper axioms do not necessarily lead to identical results.

Mid-infrared volume diffraction gratings in IG2 chalcogenide glass: fabrication, characterization, and theoretical verification

Science.gov (United States)

Butcher, Helen L.; MacLachlan, David G.; Lee, David; Brownsword, Richard A.; Thomson, Robert R.; Weidmann, Damien

2018-02-01

Ultrafast laser inscription (ULI) has previously been employed to fabricate volume diffraction gratings in chalcogenide glasses, which operate in transmission mode in the mid-infrared spectral region. Prior gratings were manufactured for applications in astrophotonics, at wavelengths around 2.5 μm. Rugged volume gratings also have potential use in remote atmospheric sensing and molecular spectroscopy; for these applications, longer wavelength operation is required to coincide with atmospheric transparency windows (3-5 μm) and intense ro-vibrational molecular absorption bands. We report on ULI gratings inscribed in IG2 chalcogenide glass, enabling access to the full 3-5 μm window. High-resolution broadband spectral characterization of fabricated gratings was performed using a Fourier transform spectrometer. The zeroth order transmission was characterized to derive the diffraction efficiency into higher orders, up to the fourth orders in the case of gratings optimized for first order diffraction at 3 μm. The outcomes imply that ULI in IG2 is well suited for the fabrication of volume gratings in the mid infrared, providing the impact of the ULI fabrication parameters on the grating properties are well understood. To develop this understanding, grating modeling was conducted. Parameters studied include grating thickness, refractive index modification, and aspect ratio of the modulation achieved by ULI. Knowledge of the contribution and sensitivity of these parameters was used to inform the design of a 4.3 μm grating expected to achieve > 95% first order efficiency. We will also present the characterization of these latest mid-infrared diffraction gratings in IG2.

Theoretical physics division

International Nuclear Information System (INIS)

Anon.

1980-01-01

Research activities of the theoretical physics division for 1979 are described. Short summaries are given of specific research work in the following fields: nuclear structure, nuclear reactions, intermediate energy physics, elementary particles [fr

Characterization of the Valence and Conduction Band Levels of n = 1 2D Perovskites: A Combined Experimental and Theoretical Investigation

KAUST Repository

Silver, Scott; Yin, Jun; Li, Hong; Bredas, Jean-Luc; Kahn, Antoine

2018-01-01

This study presents a combined experimental and theoretical study of the electronic structure of two 2D metal halide perovskite films. Ultraviolet and inverse photoemission spectroscopies are performed on solution-processed thin films of the n = 1

Methods to determine stratification efficiency of thermal energy storage processes–Review and theoretical comparison

DEFF Research Database (Denmark)

Haller, Michel; Cruickshank, Chynthia; Streicher, Wolfgang

2009-01-01

This paper reviews different methods that have been proposed to characterize thermal stratification in energy storages from a theoretical point of view. Specifically, this paper focuses on the methods that can be used to determine the ability of a storage to promote and maintain stratification...... during charging, storing and discharging, and represent this ability with a single numerical value in terms of a stratification efficiency for a given experiment or under given boundary conditions. Existing methods for calculating stratification efficiencies have been applied to hypothetical storage...

Robust recognition via information theoretic learning

CERN Document Server

He, Ran; Yuan, Xiaotong; Wang, Liang

2014-01-01

This Springer Brief represents a comprehensive review of information theoretic methods for robust recognition. A variety of information theoretic methods have been proffered in the past decade, in a large variety of computer vision applications; this work brings them together, attempts to impart the theory, optimization and usage of information entropy.The?authors?resort to a new information theoretic concept, correntropy, as a robust measure and apply it to solve robust face recognition and object recognition problems. For computational efficiency,?the brief?introduces the additive and multip

Demystifying Theoretical Sampling in Grounded Theory Research

Directory of Open Access Journals (Sweden)

Jenna Breckenridge BSc(Hons,Ph.D.Candidate

2009-06-01

Full Text Available Theoretical sampling is a central tenet of classic grounded theory and is essential to the development and refinement of a theory that is ‘grounded’ in data. While many authors appear to share concurrent definitions of theoretical sampling, the ways in which the process is actually executed remain largely elusive and inconsistent. As such, employing and describing the theoretical sampling process can present a particular challenge to novice researchers embarking upon their first grounded theory study. This article has been written in response to the challenges faced by the first author whilst writing a grounded theory proposal. It is intended to clarify theoretical sampling for new grounded theory researchers, offering some insight into the practicalities of selecting and employing a theoretical sampling strategy. It demonstrates that the credibility of a theory cannot be dissociated from the process by which it has been generated and seeks to encourage and challenge researchers to approach theoretical sampling in a way that is apposite to the core principles of the classic grounded theory methodology.

Theoretical developments in SUSY

Energy Technology Data Exchange (ETDEWEB)

Shifman, M. [University of Minnesota, William I. Fine Theoretical Physics Institute, Minneapolis, MN (United States)

2009-01-15

I am proud that I was personally acquainted with Julius Wess. We first met in 1999 when I was working on the Yuri Golfand Memorial Volume (The Many Faces of the Superworld, World Scientific, Singapore, 2000). I invited him to contribute, and he accepted this invitation with enthusiasm. After that, we met many times, mostly at various conferences in Germany and elsewhere. I was lucky to discuss with Julius questions of theoretical physics, and hear his recollections on how supersymmetry was born. In physics Julius was a visionary, who paved the way to generations of followers. In everyday life he was a kind and modest person, always ready to extend a helping hand to people who were in need of his help. I remember him telling me how concerned he was about the fate of theoretical physicists in Eastern Europe after the demise of communism. His ties with Israeli physicists bore a special character. I am honored by the opportunity to contribute an article to the Julius Wess Memorial Volume. I review theoretical developments of the recent years in non-perturbative supersymmetry. (orig.)

Theoretical Developments in SUSY

Science.gov (United States)

Shifman, M.

2009-01-01

I am proud that I was personally acquainted with Julius Wess. We first met in 1999 when I was working on the Yuri Golfand Memorial Volume (The Many Faces of the Superworld, World Scientific, Singapore, 2000). I invited him to contribute, and he accepted this invitation with enthusiasm. After that, we met many times, mostly at various conferences in Germany and elsewhere. I was lucky to discuss with Julius questions of theoretical physics, and hear his recollections on how supersymmetry was born. In physics Julius was a visionary, who paved the way to generations of followers. In everyday life he was a kind and modest person, always ready to extend a helping hand to people who were in need of his help. I remember him telling me how concerned he was about the fate of theoretical physicists in Eastern Europe after the demise of communism. His ties with Israeli physicists bore a special character. I am honored by the opportunity to contribute an article to the Julius Wess Memorial Volume. I will review theoretical developments of the recent years in non-perturbative supersymmetry.

Theoretical developments in SUSY

International Nuclear Information System (INIS)

Shifman, M.

2009-01-01

I am proud that I was personally acquainted with Julius Wess. We first met in 1999 when I was working on the Yuri Golfand Memorial Volume (The Many Faces of the Superworld, World Scientific, Singapore, 2000). I invited him to contribute, and he accepted this invitation with enthusiasm. After that, we met many times, mostly at various conferences in Germany and elsewhere. I was lucky to discuss with Julius questions of theoretical physics, and hear his recollections on how supersymmetry was born. In physics Julius was a visionary, who paved the way to generations of followers. In everyday life he was a kind and modest person, always ready to extend a helping hand to people who were in need of his help. I remember him telling me how concerned he was about the fate of theoretical physicists in Eastern Europe after the demise of communism. His ties with Israeli physicists bore a special character. I am honored by the opportunity to contribute an article to the Julius Wess Memorial Volume. I review theoretical developments of the recent years in non-perturbative supersymmetry. (orig.)

Game theoretic approaches for spectrum redistribution

CERN Document Server

Wu, Fan

2014-01-01

This brief examines issues of spectrum allocation for the limited resources of radio spectrum. It uses a game-theoretic perspective, in which the nodes in the wireless network are rational and always pursue their own objectives. It provides a systematic study of the approaches that can guarantee the system's convergence at an equilibrium state, in which the system performance is optimal or sub-optimal. The author provides a short tutorial on game theory, explains game-theoretic channel allocation in clique and in multi-hop wireless networks and explores challenges in designing game-theoretic m

Viscoplastic Model Development with an Eye Toward Characterization

Science.gov (United States)

Freed, Alan D.; Walker, Kevin P.

1995-01-01

A viscoplastic theory is developed that reduces analytically to creep theory under steady-state conditions. A viscoplastic model is constructed within this theoretical framework by defining material functions that have close ties to the physics of inelasticity. As a consequence, this model is easily characterized-only steady-state creep data, monotonic stress-strain curves, and saturated stress-strain hysteresis loops are required.

A Theoretical Approach

African Journals Online (AJOL)

NICO

L-rhamnose and L-fucose: A Theoretical Approach ... L-ramnose and L-fucose, by means of the Monte Carlo conformational search method. The energy of the conformers ..... which indicates an increased probability for the occurrence of.

Theoretical rationalization for reduced charge recombination in bulky carbazole-based sensitizers in solar cells.

Science.gov (United States)

Surakhot, Yaowarat; Laszlo, Viktor; Chitpakdee, Chirawat; Promarak, Vinich; Sudyoadsuk, Taweesak; Kungwan, Nawee; Kowalczyk, Tim; Irle, Stephan; Jungsuttiwong, Siriporn

2017-05-05

The search for greater efficiency in organic dye-sensitized solar cells (DSCs) and in their perovskite cousins is greatly aided by a more complete understanding of the spectral and morphological properties of the photoactive layer. This investigation resolves a discrepancy in the observed photoconversion efficiency (PCE) of two closely related DSCs based on carbazole-containing D-π-A organic sensitizers. Detailed theoretical characterization of the absorption spectra, dye adsorption on TiO 2 , and electronic couplings for charge separation and recombination permit a systematic determination of the origin of the difference in PCE. Although the two dyes produce similar spectral features, ground- and excited-state density functional theory (DFT) simulations reveal that the dye with the bulkier donor group adsorbs more strongly to TiO 2 , experiences limited π-π aggregation, and is more resistant to loss of excitation energy via charge recombination on the dye. The effects of conformational flexibility on absorption spectra and on the electronic coupling between the bright exciton and charge-transfer states are revealed to be substantial and are characterized through density-functional tight-binding (DFTB) molecular dynamics sampling. These simulations offer a mechanistic explanation for the superior open-circuit voltage and short-circuit current of the bulky-donor dye sensitizer and provide theoretical justification of an important design feature for the pursuit of greater photocurrent efficiency in DSCs. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

HIFU Transducer Characterization Using a Robust Needle Hydrophone

Science.gov (United States)

Howard, Samuel M.; Zanelli, Claudio I.

2007-05-01

A robust needle hydrophone has been developed for HIFU transducer characterization and reported on earlier. After a brief review of the hydrophone design and performance, we demonstrate its use to characterize a 1.5 MHz, 10 cm diameter, F-number 1.5 spherically focused source driven to exceed an intensity of 1400 W/cm2at its focus. Quantitative characterization of this source at high powers is assisted by deconvolving the hydrophone's calibrated frequency response in order to accurately reflect the contribution of harmonics generated by nonlinear propagation in the water testing environment. Results are compared to measurements with a membrane hydrophone at 0.3% duty cycle and to theoretical calculations, using measurements of the field at the source's radiating surface as input to a numerical solution of the KZK equation.

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

International Nuclear Information System (INIS)

Daum, E.

1996-10-01

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

Theoretical models for Type I and Type II supernova

International Nuclear Information System (INIS)

Woosley, S.E.; Weaver, T.A.

1985-01-01

Recent theoretical progress in understanding the origin and nature of Type I and Type II supernovae is discussed. New Type II presupernova models characterized by a variety of iron core masses at the time of collapse are presented and the sensitivity to the reaction rate 12 C(α,γ) 16 O explained. Stars heavier than about 20 M/sub solar/ must explode by a ''delayed'' mechanism not directly related to the hydrodynamical core bounce and a subset is likely to leave black hole remnants. The isotopic nucleosynthesis expected from these massive stellar explosions is in striking agreement with the sun. Type I supernovae result when an accreting white dwarf undergoes a thermonuclear explosion. The critical role of the velocity of the deflagration front in determining the light curve, spectrum, and, especially, isotopic nucleosynthesis in these models is explored. 76 refs., 8 figs

Characterization of zinc alloy by sheet bulging test with analytical models and digital image correlation

Science.gov (United States)

Vitu, L.; Laforge, N.; Malécot, P.; Boudeau, N.; Manov, S.; Milesi, M.

2018-05-01

Zinc alloys are used in a wide range of application such as electronics, automotive and building construction. Their various shapes are generally obtained by metal forming operation such as stamping. Therefore, it is important to characterize the material with adequate characterization tests. Sheet Bulging Test (SBT) is well recognized in the metal forming community. Different theoretical models of the literature for the evaluation of thickness and radius of the deformed sheet in SBT have been studied in order to get the hardening curve of different materials. These theoretical models present the advantage that the experimental procedure is very simple. But Koç et al. showed their limitation, since the combination of thickness and radius evaluations depend on the material. As Zinc alloys are strongly anisotropic with a special crystalline structure, a procedure is adopted for characterizing the hardening curve of a Zinc alloy. The anisotropy is first studied with tensile test, and SBT with elliptical dies is also investigated. Parallel to this, Digital Image Correlation (DIC) measures are carried out. The results obtained from theoretical models and DIC measures are compared. Measures done on post-mortem specimens complete the comparisons. Finally, DIC measures give better results and the resulting hardening curve of the studied zinc alloy is provided.

Theoretical behaviorism meets embodied cognition : Two theoretical analyses of behavior

NARCIS (Netherlands)

Keijzer, F.A.

2005-01-01

This paper aims to do three things: First, to provide a review of John Staddon's book Adaptive dynamics: The theoretical analysis of behavior. Second, to compare Staddon's behaviorist view with current ideas on embodied cognition. Third, to use this comparison to explicate some outlines for a

Effects of organic solvent, water activity, and salt hydrate pair on the sn-1,3 selectivity and activity of whole-cell lipase from Aspergillus niger GZUF36.

Science.gov (United States)

Li, Cuiqin; Zhang, Fuhao; Gao, Zexin; He, Laping; Zeng, Xuefeng; Zhu, Qiujin; Yu, Lijuan

2018-01-01

We previously screened a whole-cell lipase EC 3.1.1.3 from the novel strain Aspergillus niger GZUF36, which exhibited 1,3-selectivity in the synthesis of 1,3-diacylglycerol via glycerolysis. However, the mechanism of lipase selectively in catalyzing the sn-1,3 position remains ambiguous. This work was performed to investigate the 1,3-selective mechanism of lipase using glycerolysis to synthesize 1,3-diacylglycerol (1,3-DG) as a model reaction by changing solvent(s) and water activity (a w ), and addition of salt hydrate pair. The measured diacylglycerol yield was also used to examine lipase activity. Results indicated that not only organic solvent and a w have strong effect on the sn-1,3 selectivity, but also ions of salt hydrate pair also affected selectivity. Lipase conformation was altered by hydrophobic interactions of the solvent, a w , or ions of salt hydrate, resulting in distinct sn-1,3 selectivity of the lipase. The salt hydrate pair changed the lipase conformation and selectivity not only by a w but also by static interactions, which was rarely reported. These parameters also affected lipase activity. The lipase displayed the highest selectivity (about 88%) and activity in solvents of t-butanol and n-hexane (1:29, v/v) at a w 0.43. The results demonstrated that the sn-1,3 selectivity and activity of the lipase from A. niger GZUF36 may be improved by control of some crucial factors. This work laid a foundation for the application of lipase in the synthesis of 1,3-DG and other structural and functional lipids.

Field theoretic consistency of QCD operator product expansion contributions from chiral non-invariant condensates

International Nuclear Information System (INIS)

Elias, V.; Steele, T.G.

1987-01-01

Several field theoretic aspects of the operator product expansion (OPE) augmentation of QCD have been examined. Gauge independence of quark self-energies at the mass shell corresponding to the mass m (characterizing the OPE expansion parameter m/p) has been verified to all orders of the OPE for dimension 3 and 5 chiral symmetry breaking condensates. Similarly, the necessary transversality of the quark condensate contribution to the gluon self-energy has been verified, provided that propagator masses appearing in the self-energy are equilibrated with the OPE mass parameter m

Theoretical Computer Science

DEFF Research Database (Denmark)

2002-01-01

The proceedings contains 8 papers from the Conference on Theoretical Computer Science. Topics discussed include: query by committee, linear separation and random walks; hardness results for neural network approximation problems; a geometric approach to leveraging weak learners; mind change...

Theoretical physics division

International Nuclear Information System (INIS)

Anon.

The studies in 1977 are reviewed. In theoretical nuclear physics: nuclear structure, nuclear reactions, intermediate energy physics; in elementary particle physics: field theory, strong interactions dynamics, nucleon-nucleon interactions, new particles, current algebra, symmetries and quarks are studied [fr

Department of Theoretical Physics - Overview

International Nuclear Information System (INIS)

Kwiecinski, J.

1999-01-01

Full text: Research activity of the Department of Theoretical Physics concerns theoretical high-energy and elementary particle physics, intermediate energy particle physics, theoretical nuclear physics, theory of nuclear matter, theory of quark-gluon plasma and of relativistic heavy-ion collisions, theoretical astrophysics and general physics. There is some emphasis on the phenomenological applications of the theoretical research yet the more formal problems are also considered. The detailed summary of the research projects and of the results obtained in various fields is given in the abstracts. Our Department actively collaborates with other Departments of the Institute as well as with several scientific institutions both in Poland and abroad. In particular members of our Department participate in the EC network which allows mobility of researchers. Several members of our Department have also participated in the research projects funded by the Polish Committee for Scientific Research (KBN). The complete list of grants is listed separately. Besides pure research, members of our Department are also involved in graduate and undergraduate teaching activity both at our Institute as well as at other academic institutions in Cracow. At present five PhD students are working for their degree under supervision of the senior members from the Department. In the last year we have completed our active participation in the educational TEMPUS programme funded by the European Communities. This programme has in particular allowed exchange of students between our Department and the Department of Physics of the University of Durham in the United Kingdom. In 1998 we joined the SOCRATES - ERASMUS project which will make it possible to continue this exchange. (author)

Combined experimental and theoretical study on the Raman and Raman optical activity signatures of pentamethylundecane diastereoisomers.

Science.gov (United States)

Drooghaag, Xavier; Marchand-Brynaert, Jacqueline; Champagne, Benoît; Liégeois, Vincent

2010-09-16

The synthesis and the separation of the four stereoisomers of 2,4,6,8,10-pentamethylundecane (PMU) are described together with their characterization by Raman spectroscopy. In parallel, theoretical calculations of the Raman and vibrational Raman optical activity (VROA) spectra are reported and analyzed in relation with the recorded spectra. A very good agreement is found between the experimental and theoretical spectra. The Raman spectra are also shown to be less affected by the change of configuration than the VROA spectra. Nevertheless, by studying the overlap between the theoretical Raman spectra, we show clear relationships between the spectral fingerprints and the structures displaying a mixture of the TGTGTGTG conformation of the (4R,6s,8S)-PMU (isotactic compound) with the TTTTTTTT conformation of the (4R,6r,8S)-PMU (syndiotactic compound). Then, the fingerprints of the VROA spectra of the five conformers of the (4R,8R)-PMU have been related to the fingerprints of the regular (TG)(N) isotactic compound as a function of the torsion angles. Since the (TT)(N) syndiotactic compound has no VROA signatures, the VROA spectroscopy is very sensitive to the helical structures, as demonstrated here.

Parameters and error of a theoretical model

International Nuclear Information System (INIS)

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

1986-09-01

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

Decontamination flange film characterization for a boiling water reactor under hydrogen water chemistry

International Nuclear Information System (INIS)

Baston, V.F.; Garbauskas, M.F.; Bozeman, J.

1996-01-01

Stainless steel artifacts removed from a boiling water reactor class 4 plant that operated under hydrogen water chemistry and experienced a difficult decontamination were submitted for oxide film characterization. The results reported for the corrosion film composition and structure are consistent with existing theoretical concepts for stainless steel corrosion, spinel structure site preferences (octahedral or tetrahedral) for transition metal ions, and potential-pH diagrams. The observed zinc effects on film stability and lower cobalt incorporation are also consistent with these theoretical concepts

Theoretical atomic physics

CERN Document Server

Friedrich, Harald

2017-01-01

This expanded and updated well-established textbook contains an advanced presentation of quantum mechanics adapted to the requirements of modern atomic physics. It includes topics of current interest such as semiclassical theory, chaos, atom optics and Bose-Einstein condensation in atomic gases. In order to facilitate the consolidation of the material covered, various problems are included, together with complete solutions. The emphasis on theory enables the reader to appreciate the fundamental assumptions underlying standard theoretical constructs and to embark on independent research projects. The fourth edition of Theoretical Atomic Physics contains an updated treatment of the sections involving scattering theory and near-threshold phenomena manifest in the behaviour of cold atoms (and molecules). Special attention is given to the quantization of weakly bound states just below the continuum threshold and to low-energy scattering and quantum reflection just above. Particular emphasis is laid on the fundamen...

Franchise Business Model: Theoretical Insights

OpenAIRE

Levickaitė, Rasa; Reimeris, Ramojus

2010-01-01

The article is based on literature review, theoretical insights, and deals with the topic of franchise business model. The objective of the paper is to analyse peculiarities of franchise business model and its developing conditions in Lithuania. The aim of the paper is to make an overview on franchise business model and its environment in Lithuanian business context. The overview is based on international and local theoretical insights. In terms of practical meaning, this article should be re...

Episodic Laryngeal Breathing Disorders: Literature Review and Proposal of Preliminary Theoretical Framework.

Science.gov (United States)

Shembel, Adrianna C; Sandage, Mary J; Verdolini Abbott, Katherine

2017-01-01

The purposes of this literature review were (1) to identify and assess frameworks for clinical characterization of episodic laryngeal breathing disorders (ELBD) and their subtypes, (2) to integrate concepts from these frameworks into a novel theoretical paradigm, and (3) to provide a preliminary algorithm to classify clinical features of ELBD for future study of its clinical manifestations and underlying pathophysiological mechanisms. This is a literature review. Peer-reviewed literature from 1983 to 2015 pertaining to models for ELBD was searched using Pubmed, Ovid, Proquest, Cochrane Database of Systematic Reviews, and Google Scholar. Theoretical models for ELBD were identified, evaluated, and integrated into a novel comprehensive framework. Consensus across three salient models provided a working definition and inclusionary criteria for ELBD within the new framework. Inconsistencies and discrepancies within the models provided an analytic platform for future research. Comparison among three conceptual models-(1) Irritable larynx syndrome, (2) Dichotomous triggers, and (3) Periodic occurrence of laryngeal obstruction-showed that the models uniformly consider ELBD to involve episodic laryngeal obstruction causing dyspnea. The models differed in their description of source of dyspnea, in their inclusion of corollary behaviors, in their inclusion of other laryngeal-based behaviors (eg, cough), and types of triggers. The proposed integrated theoretical framework for ELBD provides a preliminary systematic platform for the identification of key clinical feature patterns indicative of ELBD and associated clinical subgroups. This algorithmic paradigm should evolve with better understanding of this spectrum of disorders and its underlying pathophysiological mechanisms. Copyright © 2017 The Voice Foundation. Published by Elsevier Inc. All rights reserved.

MUSIC-characterization of small scatterers for normal measurement data

Science.gov (United States)

Griesmaier, Roland; Hanke, Martin

2009-07-01

We investigate the reconstruction of the positions of a collection of small metallic objects buried beneath the ground from measurements of the vertical component of scattered fields corresponding to vertically polarized dipole excitations on a horizontal two-dimensional measurement device above the surface of the ground. A MUSIC reconstruction method for this problem has recently been proposed by Iakovleva et al (2007 IEEE Trans. Antennas Propag. 55 2598). In this paper, we give a rigorous theoretical justification of this method. To that end we prove a characterization of the positions of the scatterers in terms of the measurement data, applying an asymptotic analysis of the scattered fields. We present numerical results to illustrate our theoretical findings.

MUSIC-characterization of small scatterers for normal measurement data

International Nuclear Information System (INIS)

Griesmaier, Roland; Hanke, Martin

2009-01-01

We investigate the reconstruction of the positions of a collection of small metallic objects buried beneath the ground from measurements of the vertical component of scattered fields corresponding to vertically polarized dipole excitations on a horizontal two-dimensional measurement device above the surface of the ground. A MUSIC reconstruction method for this problem has recently been proposed by Iakovleva et al (2007 IEEE Trans. Antennas Propag. 55 2598). In this paper, we give a rigorous theoretical justification of this method. To that end we prove a characterization of the positions of the scatterers in terms of the measurement data, applying an asymptotic analysis of the scattered fields. We present numerical results to illustrate our theoretical findings

Corruption and Economic Development in Nigeria: A Theoretical ...

African Journals Online (AJOL)

Corruption and Economic Development in Nigeria: A Theoretical Review. ... By using a theoretical method of analysis, the study reveals that corruption has been a deterrent to economic development in Nigeria. ... Section two discusses the theoretical and conceptual issues in corruption and economic development. Section ...

Overview. Department of Theoretical Physics. Section 4

Energy Technology Data Exchange (ETDEWEB)

Kwiecinski, J. [Institute of Nuclear Physics, Cracow (Poland)

1995-12-31

Research activity of the Department of the Theoretical Physics spans a wide variety of problems in theoretical high-energy and elementary particle physics, theoretical nuclear physics, theory of the nuclear matter, quark gluon plasma and relativistic heavy-ion collisions, theoretical astrophysics, as well as general physics. Theoretical research in high energy and elementary particle physics is concentrated on the theory of deep inelastic lepton scattering in the region of low x and its phenomenological implication for the ep collider HERA at DESY, on the theory of nonleptonic decays of hadrons, and on low energy {pi}{pi} and K-anti-K interactions and scalar meson spectroscopy. The activity in the theory of relativistic heavy-ion collisions is focused on the study of quark condensate fluctuations, on the analysis of critical scattering near the chiral phase transition, and on Bose-Einstein correlation in heavy-ion collisions. Theoretical studies in nuclear physics and in theory of nuclear matter concern analysis of models, with dynamical symmetry based on group S{sub p}(6,R) for the description of collective modes of atomic nuclei, analysis of the Goldstone bosons in nuclear matter and analysis of saturation properties of nuclear matter. Research in theoretical astrophysics is mainly devoted to the analysis of magnetic properties of hadronic matter in neutron stars with proton admixture. Studies in general physics concern problem related to the Galilean covariance of classical and quantum mechanics. The detailed results obtained in various fields are summarised in presented abstracts as well as information about employed personnel, publications, contribution to conferences, reports, workshops and seminars.

Overview. Department of Theoretical Physics. Section 4

Energy Technology Data Exchange (ETDEWEB)

Kwiecinski, J [Institute of Nuclear Physics, Cracow (Poland)

1996-12-31

Research activity of the Department of the Theoretical Physics spans a wide variety of problems in theoretical high-energy and elementary particle physics, theoretical nuclear physics, theory of the nuclear matter, quark gluon plasma and relativistic heavy-ion collisions, theoretical astrophysics, as well as general physics. Theoretical research in high energy and elementary particle physics is concentrated on the theory of deep inelastic lepton scattering in the region of low x and its phenomenological implication for the ep collider HERA at DESY, on the theory of nonleptonic decays of hadrons, and on low energy {pi}{pi} and K-anti-K interactions and scalar meson spectroscopy. The activity in the theory of relativistic heavy-ion collisions is focused on the study of quark condensate fluctuations, on the analysis of critical scattering near the chiral phase transition, and on Bose-Einstein correlation in heavy-ion collisions. Theoretical studies in nuclear physics and in theory of nuclear matter concern analysis of models, with dynamical symmetry based on group S{sub p}(6,R) for the description of collective modes of atomic nuclei, analysis of the Goldstone bosons in nuclear matter and analysis of saturation properties of nuclear matter. Research in theoretical astrophysics is mainly devoted to the analysis of magnetic properties of hadronic matter in neutron stars with proton admixture. Studies in general physics concern problem related to the Galilean covariance of classical and quantum mechanics. The detailed results obtained in various fields are summarised in presented abstracts as well as information about employed personnel, publications, contribution to conferences, reports, workshops and seminars.

Overview. Department of Theoretical Physics. Section 4

International Nuclear Information System (INIS)

Kwiecinski, J.

1995-01-01

Research activity of the Department of the Theoretical Physics spans a wide variety of problems in theoretical high-energy and elementary particle physics, theoretical nuclear physics, theory of the nuclear matter, quark gluon plasma and relativistic heavy-ion collisions, theoretical astrophysics, as well as general physics. Theoretical research in high energy and elementary particle physics is concentrated on the theory of deep inelastic lepton scattering in the region of low x and its phenomenological implication for the ep collider HERA at DESY, on the theory of nonleptonic decays of hadrons, and on low energy ππ and K-anti-K interactions and scalar meson spectroscopy. The activity in the theory of relativistic heavy-ion collisions is focused on the study of quark condensate fluctuations, on the analysis of critical scattering near the chiral phase transition, and on Bose-Einstein correlation in heavy-ion collisions. Theoretical studies in nuclear physics and in theory of nuclear matter concern analysis of models, with dynamical symmetry based on group S p (6,R) for the description of collective modes of atomic nuclei, analysis of the Goldstone bosons in nuclear matter and analysis of saturation properties of nuclear matter. Research in theoretical astrophysics is mainly devoted to the analysis of magnetic properties of hadronic matter in neutron stars with proton admixture. Studies in general physics concern problem related to the Galilean covariance of classical and quantum mechanics. The detailed results obtained in various fields are summarised in presented abstracts as well as information about employed personnel, publications, contribution to conferences, reports, workshops and seminars

An Attachment Theoretical Framework for Understanding Personality Disorders: Developmental, Neuroscience, and Psychotherapeutic Considerations

Directory of Open Access Journals (Sweden)

Kenneth N. Levy

2015-04-01

Full Text Available In this paper we propose that John Bowlby's attachment theory provides a theoretically coherent, empirically based, and clinically useful model for understanding personality pathology. This theoretical framework brings parsimony and breadth to the conceptualization of the etiology, maintenance, and treatment of personality disorders (PDs. Attachment theory can explain both the intrapersonal and interpersonal difficulties common in those with PDs and is consistent with findings from studies across multiple domains of knowledge, including evolutionary biology, ethology/comparative psychology, developmental psychology, experimental social-personality psychology, and neuroscience.PDs are characterized by significant interpersonal challenges. Recently, these challenges have been hypothesized to stem from underlying maladaptive attachment schemas. Our goal is to outline and elaborate on attachment theory as a foundation for the etiology and pathology of PDs and to highlight the implications of this theory for treatment. We begin with a brief review of attachment, describing its conceptualization and assessment in both children and adults in order to examine PD development. This theoretical foundation is supported by a body of empirical research, from which we present findings from neurobiological and developmental literatures linking attachment and PDs. We then examine the role of attachment in the psychotherapy process and in treatment outcome. Further, we outline research reporting changes in attachment patterns as a result of treatment. Finally, we summarize the implications of attachment theory for understanding PDs and present possible directions for future research.

Filling Source Feedthrus with Alumina/Molybdenum CND50 Cermet: Experimental, Theoretical, and Computational Approaches

International Nuclear Information System (INIS)

STUECKER, JOHN N.; CESARANO III, JOSEPH; CORRAL, ERICA LORRANE; SHOLLENBERGER, KIM ANN; ROACH, R. ALLEN; TORCZYNSKI, JOHN R.; THOMAS, EDWARD V.; VAN ORNUM, DAVID J.

2001-01-01

This report is a summary of the work completed in FY00 for science-based characterization of the processes used to fabricate cermet vias in source feedthrus. In particular, studies were completed to characterize the CND50 cermet slurry, characterize solvent imbibition, and identify critical via filling variables. These three areas of interest are important to several processes pertaining to the production of neutron generator tubes. Rheological characterization of CND50 slurry prepared with 94ND2 and Sandi94 primary powders were also compared. The 94ND2 powder was formerly produced at the GE Pinellas Plant and the Sandi94 is the new replacement powder produced at CeramTec. Processing variables that may effect the via-filling process were also studied and include: the effect of solids loading in the CND50 slurry; the effect of milling time; and the effect of Nuosperse (a slurry ''conditioner''). Imbibition characterization included a combination of experimental, theoretical, and computational strategies to determine solvent migration though complex shapes, specifically vias in the source feedthru component. Critical factors were determined using a controlled set of experiments designed to identify those variables that influence the occurrence of defects within the cermet filled via. These efforts were pursued to increase part production reliability, understand selected fundamental issues that impact the production of slurry-filled parts, and validate the ability of the computational fluid dynamics code, GOMA, to simulate these processes. Suggestions are made for improving the slurry filling of source feedthru vias

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

Energy Technology Data Exchange (ETDEWEB)

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

2015-11-05

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

A theoretical argumentation on the consequences of moral stress.

Science.gov (United States)

Cronqvist, Agneta; Nyström, Maria

2007-05-01

Intensive care units are characterized by heavy workloads, increasing work complexity and ethical concerns related to life-and-death decisions. In the present study, it is assumed that there is a relationship between moral stress, support and competence for nurses in intensive care units. To analyse and describe the theoretical relationship between moral stress and support on the one hand and competence on the other, in the context of intensive care. A form of qualitative secondary analysis based on the findings from three original studies. In the analytic process a theory on professional competence was used. The findings suggest that imbalance due to moral stress between different competences hinders the development of collectively shared caring competence. Moral stress cannot be totally eliminated in the intensive care unit. But moral stress is not only a problem. It can also become a driving force to stimulate competence.

Accidental naturalism: criticism of a theoretical model of socio-ecological legitimacy

Directory of Open Access Journals (Sweden)

Santiago M. Cruzada

2017-11-01

Full Text Available This article proposes the need for a theoretical review on the current epistemological assumption that establishes the dichotomy nature-society as a cornerstone of a broad worldview for western contexts. We will discuss the anthropological perspectives that assume that in these spaces, generically without nuances, social practice and ideas are not constructed in such a close relationship to the environment, falling under a belief that nature exists outside the human will. We will debate the naive ethnological essentialism that position naturalism as a central model of a socio-european worldview, characterized by dualistic patterns that have enabled monistic paradigms of socio-ecological relationships to be established at the same time, and in contrast to this, in other parts of the world.

Theoretical solid state physics

International Nuclear Information System (INIS)

Anon.

1977-01-01

Research activities at ORNL in theoretical solid state physics are described. Topics covered include: surface studies; particle-solid interactions; electronic and magnetic properties; and lattice dynamics

Game theoretic considerations for Kenyan health governance ...

African Journals Online (AJOL)

Game theoretic considerations for Kenyan health governance. ... theoretic considerations in their practice in order to achieve market-driven competition ... Key words: Game theory, social capital, good governance, health policy, health systems.

Nonlinear problems in theoretical physics

International Nuclear Information System (INIS)

Ranada, A.F.

1979-01-01

This volume contains the lecture notes and review talks delivered at the 9th GIFT international seminar on theoretical physics on the general subject 'Nonlinear Problems in Theoretical Physics'. Mist contributions deal with recent developments in the theory of the spectral transformation and solitons, but there are also articles from the field of transport theory and plasma physics and an unconventional view of classical and quantum electrodynamics. All contributions to this volume will appear under their corresponding subject categories. (HJ)

Concluding theoretical remarks

International Nuclear Information System (INIS)

Ellis, J.

1986-01-01

My task in this talk is to review the happenings of this workshop from a theoretical perspective, and to emphasize lines for possible future research. My remarks are organized into a theoretical overview of the what, why, (mainly the hierarchy problem) how, (supersymmetry must be broken: softly or spontaneously, and if the latter, by means of a new U tilde(1) gauge group or through the chiral superfields) when (how heavy are supersymmetric partner particles in different types of theories) and where (can one find evidence for) supersymmetry. In the last part are discussed various ongoing and future searches for photinos γ tilde, gravitinos G tilde, the U vector boson, shiggses H tilde, squarks q tilde and sleptons l tilde, gluinos g tilde, winos W tilde and other gauginos, as well as hunts for indirect effects of supersymmetry, such as for example in baryon decay. Finally there is a little message of encouragement to our experimental colleagues, based on historical precedent. (orig.)

Theoretical Issues

Energy Technology Data Exchange (ETDEWEB)

Marc Vanderhaeghen

2007-04-01

The theoretical issues in the interpretation of the precision measurements of the nucleon-to-Delta transition by means of electromagnetic probes are highlighted. The results of these measurements are confronted with the state-of-the-art calculations based on chiral effective-field theories (EFT), lattice QCD, large-Nc relations, perturbative QCD, and QCD-inspired models. The link of the nucleon-to-Delta form factors to generalized parton distributions (GPDs) is also discussed.

Towards elimination of asbestos-related diseases: a theoretical basis for international cooperation.

Science.gov (United States)

Takahashi, Ken; Kang, Seong-Kyu

2010-12-01

We develop a theoretical framework for international cooperation that can be used for the elimination of asbestos-related diseases (ARDs). The framework is based on the similarities in the temporal patterns of asbestos use and occurrence of ARDs in diverse countries. The status of each nation can be characterized by observing asbestos use and ARD frequency therein using a time window. Countries that supply technology for prevention of ARDs can be classified as donors and countries that receive these technologies as recipients. We suggest identification of three levels of core preventative technologies. Development of a common platform to gather and manage core preventative technologies will combine the strengths of donor countries and the needs of recipient countries.

Theoretical and experimental comparison of microelectrode sensing configurations for impedimetric cell monitoring

DEFF Research Database (Denmark)

Carminati, M.; Caviglia, Claudia; Heiskanen, Arto

2013-01-01

microelectrodes using a versatile custom-made monitoring platform including a 24-channel miniaturized potentiostat. The characterization of bare microelectrodes in buffer and tracking experiments with HeLa cells over 16 hours demonstrate that the coplanar configuration provides a higher sensitivity to cell......A theoretical and experimental comparison between vertical and coplanar interdigitated sensing configurations for impedimetric cell growth tracking is presented. These widely-adopted approaches are quantitatively compared on the same cell populations and on the same 10 μm interdigitated...... adhesion and spreading (Cell Index = 1.6 vs. 0.4) albeit at a higher frequency of maximum sensitivity (100 kHz vs. 24 kHz) shifting over time. © 2014 Taylor & Francis Group....

Developing a theoretical framework for complex community-based interventions.

Science.gov (United States)

Angeles, Ricardo N; Dolovich, Lisa; Kaczorowski, Janusz; Thabane, Lehana

2014-01-01

Applying existing theories to research, in the form of a theoretical framework, is necessary to advance knowledge from what is already known toward the next steps to be taken. This article proposes a guide on how to develop a theoretical framework for complex community-based interventions using the Cardiovascular Health Awareness Program as an example. Developing a theoretical framework starts with identifying the intervention's essential elements. Subsequent steps include the following: (a) identifying and defining the different variables (independent, dependent, mediating/intervening, moderating, and control); (b) postulating mechanisms how the independent variables will lead to the dependent variables; (c) identifying existing theoretical models supporting the theoretical framework under development; (d) scripting the theoretical framework into a figure or sets of statements as a series of hypotheses, if/then logic statements, or a visual model; (e) content and face validation of the theoretical framework; and (f) revising the theoretical framework. In our example, we combined the "diffusion of innovation theory" and the "health belief model" to develop our framework. Using the Cardiovascular Health Awareness Program as the model, we demonstrated a stepwise process of developing a theoretical framework. The challenges encountered are described, and an overview of the strategies employed to overcome these challenges is presented.

Communication: Remarkable electrophilicity of the oxalic acid monomer: An anion photoelectron spectroscopy and theoretical study

International Nuclear Information System (INIS)

Buonaugurio, Angela; Graham, Jacob; Buytendyk, Allyson; Bowen, Kit H.; Ryder, Matthew R.; Gutowski, Maciej; Keolopile, Zibo G.; Haranczyk, Maciej

2014-01-01

Our experimental and computational results demonstrate an unusual electrophilicity of oxalic acid, the simplest dicarboxylic acid. The monomer is characterized by an adiabatic electron affinity and electron vertical detachment energy of 0.72 and 1.08 eV (±0.05 eV), respectively. The electrophilicity results primarily from the bonding carbon-carbon interaction in the singly occupied molecular orbital of the anion, but it is further enhanced by intramolecular hydrogen bonds. The well-resolved structure in the photoelectron spectrum is reproduced theoretically, based on Franck-Condon factors for the vibronic anion → neutral transitions

Mechanics lectures on theoretical physics

CERN Document Server

Sommerfeld, Arnold Johannes Wilhelm

1952-01-01

Mechanics: Lectures on Theoretical Physics, Volume I covers a general course on theoretical physics. The book discusses the mechanics of a particle; the mechanics of systems; the principle of virtual work; and d'alembert's principle. The text also describes oscillation problems; the kinematics, statics, and dynamics of a rigid body; the theory of relative motion; and the integral variational principles of mechanics. Lagrange's equations for generalized coordinates and the theory of Hamilton are also considered. Physicists, mathematicians, and students taking Physics courses will find the book

Theoretical Physics 1. Theoretical Mechanics

International Nuclear Information System (INIS)

Dreizler, Reiner M.; Luedde, Cora S.

2010-01-01

After an introduction to basic concepts of mechanics more advanced topics build the major part of this book. Interspersed is a discussion of selected problems of motion. This is followed by a concise treatment of the Lagrangian and the Hamiltonian formulation of mechanics, as well as a brief excursion on chaotic motion. The last chapter deals with applications of the Lagrangian formulation to specific systems (coupled oscillators, rotating coordinate systems, rigid bodies). The level of this textbook is advanced undergraduate. The authors combine teaching experience of more than 40 years in all fields of Theoretical Physics and related mathematical disciplines and thorough knowledge in creating advanced eLearning content. The text is accompanied by an extensive collection of online material, in which the possibilities of the electronic medium are fully exploited, e.g. in the form of applets, 2D- and 3D-animations. (orig.)

Theoretical Physics 1. Theoretical Mechanics

Energy Technology Data Exchange (ETDEWEB)

Dreizler, Reiner M.; Luedde, Cora S. [Frankfurt Univ. (Germany). Inst. fuer Theoretische Physik

2010-07-01

After an introduction to basic concepts of mechanics more advanced topics build the major part of this book. Interspersed is a discussion of selected problems of motion. This is followed by a concise treatment of the Lagrangian and the Hamiltonian formulation of mechanics, as well as a brief excursion on chaotic motion. The last chapter deals with applications of the Lagrangian formulation to specific systems (coupled oscillators, rotating coordinate systems, rigid bodies). The level of this textbook is advanced undergraduate. The authors combine teaching experience of more than 40 years in all fields of Theoretical Physics and related mathematical disciplines and thorough knowledge in creating advanced eLearning content. The text is accompanied by an extensive collection of online material, in which the possibilities of the electronic medium are fully exploited, e.g. in the form of applets, 2D- and 3D-animations. (orig.)

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

Energy Technology Data Exchange (ETDEWEB)

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

2005-10-01

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

Characterizing nonlinearity in invasive EEG recordings from temporal lobe epilepsy

Science.gov (United States)

Casdagli, M. C.; Iasemidis, L. D.; Sackellares, J. C.; Roper, S. N.; Gilmore, R. L.; Savit, R. S.

Invasive electroencephalographic (EEG) recordings from depth and subdural electrodes, performed in eight patients with temporal lobe epilepsy, are analyzed using a variety of nonlinear techniques. A surrogate data technique is used to find strong evidence for nonlinearities in epileptogenic regions of the brain. Most of these nonlinearities are characterized as “spiking” by a wavelet analysis. A small fraction of the nonlinearities are characterized as “recurrent” by a nonlinear prediction algorithm. Recurrent activity is found to occur in spatio-temporal patterns related to the location of the epileptogenic focus. Residual delay maps, used to characterize “lag-one nonlinearity”, are remarkably stationary for a given electrode, and exhibit striking variations among electrodes. The clinical and theoretical implications of these results are discussed.

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

Science.gov (United States)

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

2013-11-18

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

Theoretical aspects of methyl acetate and methanol activation on MgO(100) and (501) catalyst surfaces with application in FAME production

Energy Technology Data Exchange (ETDEWEB)

Man, Isabela-Costinela, E-mail: isabela.man@g.unibuc.ro [University of Bucharest, Faculty of Chemistry, Department of Organic Chemistry, Biochemistry and Catalysis, 4-12 Regina Elisabeta Av., S3, 030018 Bucharest (Romania); Romanian Academy, ‘C.D. Nenitzescu’ Center of Organic Chemistry, 202B Spl. Independentei, 060023 Bucharest (Romania); Soriga, Stefan Gabriel [University Politehnica of Bucharest, Centre for Technology Transfer in the Process Industries, 1, Gh. Polizu Street, Building A, Room A056, RO-011061 Bucharest (Romania); Parvulescu, Vasile [University of Bucharest, Faculty of Chemistry, Department of Organic Chemistry, Biochemistry and Catalysis, 4-12 Regina Elisabeta Av., S3, 030018 Bucharest (Romania)

2017-01-15

Highlights: • Energetics of C−O and C−H bond dissociation and formation of MeOAc on MgO(100) indicate that the bond formations are favorable. • Energetics of C−O and C−H bond dissociation and formation of MeOAc on MgO(501) indicate that the C−O bond dissociation and C−H bond formations are favorable. • The coadsorbed MeOH facilitate O−H bond dissociation of MeOH compared to isolated molecule. • Provide further understanding of reactivity of MgO surfaces with application in transesterification and interesterification reactions. - Abstract: Density functional theory (DFT) calculations were carried out to study the activation of methyl acetate and methanol on MgO(100) and MgO(501) surfaces and integrated in the context of transesterification, interesterification and glycerolysis reactions used in biodiesel industry. First results indicate the importance of including of dispersion forces in the calculations. On MgO(100) the reverse reactions steps of C−O and C−H dissociations and on MgO(501) the same reverse reaction step of C−H dissociations of methyl acetate are energetically favorable, while the dissociation of C−O bond into methoxide and acetate fragments on the edge of MgO(501) was found to be exothermic with a low activation energy. For methanol, the dissociation of O−H bond on MgO(100) surface in the presence of the second coadsorbed methanol molecule becomes more energetically favoured compared to the isolated molecule, due to the fact that the methoxide fragment is stabilized by intermolecular hydrogen bonding. This is reflected by the decrease of the activation energy of the forward reaction step and the increase of the activation energy of the backward reaction step, increasing the probability to have dissociated molecules among the undissociated ones. These results represent a step forward for better understanding from atomistic point of view the paths of these reactions on these surfaces for the corresponding catalytic

Basic theoretical physics a concise overview

CERN Document Server

Krey, Uwe

2007-01-01

This concise treatment embraces, in four parts, all the main aspects of theoretical physics (I . Mechanics and Basic Relativity, II. Electrodynamics and Aspects of Optics, III. Non-relativistic Quantum Mechanics, IV. Thermodynamics and Statistical Physics). It summarizes the material that every graduate student, physicist working in industry, or physics teacher should master during his or her degree course. It thus serves both as an excellent revision and preparation tool, and as a convenient reference source, covering the whole of theoretical physics. It may also be successfully employed to deepen its readers' insight and add new dimensions to their understanding of these fundamental concepts. Recent topics such as holography and quantum cryptography are included, thus making this a unique contribution to the learning material for theoretical physics.

An Order-Theoretic Quantification of Contextuality

Directory of Open Access Journals (Sweden)

Ian T. Durham

2014-09-01

Full Text Available In this essay, I develop order-theoretic notions of determinism and contextuality on domains and topoi. In the process, I develop a method for quantifying contextuality and show that the order-theoretic sense of contextuality is analogous to the sense embodied in the topos-theoretic statement of the Kochen–Specker theorem. Additionally, I argue that this leads to a relation between the entropy associated with measurements on quantum systems and the second law of thermodynamics. The idea that the second law has its origin in the ordering of quantum states and processes dates to at least 1958 and possibly earlier. The suggestion that the mechanism behind this relation is contextuality, is made here for the first time.

Theoretical Framework for Robustness Evaluation

DEFF Research Database (Denmark)

Sørensen, John Dalsgaard

2011-01-01

This paper presents a theoretical framework for evaluation of robustness of structural systems, incl. bridges and buildings. Typically modern structural design codes require that ‘the consequence of damages to structures should not be disproportional to the causes of the damages’. However, although...... the importance of robustness for structural design is widely recognized the code requirements are not specified in detail, which makes the practical use difficult. This paper describes a theoretical and risk based framework to form the basis for quantification of robustness and for pre-normative guidelines...

Theoretical Consolidation of Acoustic Dissipation

Science.gov (United States)

Casiano, M. J.; Zoladz, T. F.

2012-01-01

In many engineering problems, the effects of dissipation can be extremely important. Dissipation can be represented by several parameters depending on the context and the models that are used. Some examples of dissipation-related parameters are damping ratio, viscosity, resistance, absorption coefficients, pressure drop, or damping rate. This Technical Memorandum (TM) describes the theoretical consolidation of the classic absorption coefficients with several other dissipation parameters including linearized resistance. The primary goal of this TM is to theoretically consolidate the linearized resistance with the absorption coefficient. As a secondary goal, other dissipation relationships are presented.

Science Academies' Refresher Course on Theoretical Structural ...

Indian Academy of Sciences (India)

Home; Journals; Resonance – Journal of Science Education; Volume 22; Issue 8. Science Academies' Refresher Course on Theoretical Structural Geology, Crystallography, Mineralogy, Thermodynamics, Experimental Petrology and Theoretical Geophysics. Information and Announcements Volume 22 Issue 8 August 2017 ...

Smart materials-based actuators at the micronano-scale characterization, control, and applications

CERN Document Server

2013-01-01

Smart Materials-Based Actuators at the Micro/Nano-Scale: Characterization, Control, and Applications gives a state of the art of emerging techniques to the characterization and control of actuators based on smart materials working at the micro/nano scale. The book aims to characterize some commonly used structures based on piezoelectric and electroactive polymeric actuators and also focuses on various and emerging techniques employed to control them. This book also includes two of the most emerging topics and applications: nanorobotics and cells micro/nano-manipulation. This book: Provides both theoretical and experimental results Contains complete information from characterization, modeling, identification, control to final applications for researchers and engineers that would like to model, characterize, control and apply their own micro/nano-systems Discusses applications such as microrobotics and their control, design and fabrication of microsystems, microassembly and its automation, nanorobotics and thei...

Theoretical Mechanics Theoretical Physics 1

CERN Document Server

Dreizler, Reiner M

2011-01-01

After an introduction to basic concepts of mechanics more advanced topics build the major part of this book. Interspersed is a discussion of selected problems of motion. This is followed by a concise treatment of the Lagrangian and the Hamiltonian formulation of mechanics, as well as a brief excursion on chaotic motion. The last chapter deals with applications of the Lagrangian formulation to specific systems (coupled oscillators, rotating coordinate systems, rigid bodies). The level of this textbook is advanced undergraduate. The authors combine teaching experience of more than 40 years in all fields of Theoretical Physics and related mathematical disciplines and thorough knowledge in creating advanced eLearning content. The text is accompanied by an extensive collection of online material, in which the possibilities of the electronic medium are fully exploited, e.g. in the form of applets, 2D- and 3D-animations. - A collection of 74 problems with detailed step-by-step guidance towards the solutions. - A col...

Characterization of the nanoDot OSLD dosimeter in CT

Energy Technology Data Exchange (ETDEWEB)

Scarboro, Sarah B. [The University of Texas MD Anderson Cancer Center, Houston, Texas 77030 (United States); Graduate School of Biomedical Sciences, The University of Texas Health Science Center Houston, Houston, Texas 77030 (United States); The Methodist Hospital, Houston, Texas 77030 (United States); Cody, Dianna; Followill, David; Court, Laurence; Stingo, Francesco C.; Kry, Stephen F., E-mail: SFKry@mdanderson.org [The University of Texas MD Anderson Cancer Center, Houston, Texas 77030 and Graduate School of Biomedical Sciences, The University of Texas Health Science Center Houston, Houston, Texas 77030 (United States); Alvarez, Paola [The University of Texas MD Anderson Cancer Center, Houston, Texas 77030 (United States); Zhang, Di [Biomedical Physics Graduate Program, David Geffen School of Medicine at UCLA, Los Angeles, California 90095 and Toshiba American Medical Systems, Tustin, California 92780 (United States); McNitt-Gray, Michael [The Department of Radiological Sciences, David Geffen School of Medicine at UCLA, Los Angeles, California 90095 (United States)

2015-04-15

Purpose: The extensive use of computed tomography (CT) in diagnostic procedures is accompanied by a growing need for more accurate and patient-specific dosimetry techniques. Optically stimulated luminescent dosimeters (OSLDs) offer a potential solution for patient-specific CT point-based surface dosimetry by measuring air kerma. The purpose of this work was to characterize the OSLD nanoDot for CT dosimetry, quantifying necessary correction factors, and evaluating the uncertainty of these factors. Methods: A characterization of the Landauer OSL nanoDot (Landauer, Inc., Greenwood, IL) was conducted using both measurements and theoretical approaches in a CT environment. The effects of signal depletion, signal fading, dose linearity, and angular dependence were characterized through direct measurement for CT energies (80–140 kV) and delivered doses ranging from ∼5 to >1000 mGy. Energy dependence as a function of scan parameters was evaluated using two independent approaches: direct measurement and a theoretical approach based on Burlin cavity theory and Monte Carlo simulated spectra. This beam-quality dependence was evaluated for a range of CT scanning parameters. Results: Correction factors for the dosimeter response in terms of signal fading, dose linearity, and angular dependence were found to be small for most measurement conditions (<3%). The relative uncertainty was determined for each factor and reported at the two-sigma level. Differences in irradiation geometry (rotational versus static) resulted in a difference in dosimeter signal of 3% on average. Beam quality varied with scan parameters and necessitated the largest correction factor, ranging from 0.80 to 1.15 relative to a calibration performed in air using a 120 kV beam. Good agreement was found between the theoretical and measurement approaches. Conclusions: Correction factors for the measurement of air kerma were generally small for CT dosimetry, although angular effects, and particularly effects due

Characterization of the nanoDot OSLD dosimeter in CT

International Nuclear Information System (INIS)

Scarboro, Sarah B.; Cody, Dianna; Followill, David; Court, Laurence; Stingo, Francesco C.; Kry, Stephen F.; Alvarez, Paola; Zhang, Di; McNitt-Gray, Michael

2015-01-01

Purpose: The extensive use of computed tomography (CT) in diagnostic procedures is accompanied by a growing need for more accurate and patient-specific dosimetry techniques. Optically stimulated luminescent dosimeters (OSLDs) offer a potential solution for patient-specific CT point-based surface dosimetry by measuring air kerma. The purpose of this work was to characterize the OSLD nanoDot for CT dosimetry, quantifying necessary correction factors, and evaluating the uncertainty of these factors. Methods: A characterization of the Landauer OSL nanoDot (Landauer, Inc., Greenwood, IL) was conducted using both measurements and theoretical approaches in a CT environment. The effects of signal depletion, signal fading, dose linearity, and angular dependence were characterized through direct measurement for CT energies (80–140 kV) and delivered doses ranging from ∼5 to >1000 mGy. Energy dependence as a function of scan parameters was evaluated using two independent approaches: direct measurement and a theoretical approach based on Burlin cavity theory and Monte Carlo simulated spectra. This beam-quality dependence was evaluated for a range of CT scanning parameters. Results: Correction factors for the dosimeter response in terms of signal fading, dose linearity, and angular dependence were found to be small for most measurement conditions (<3%). The relative uncertainty was determined for each factor and reported at the two-sigma level. Differences in irradiation geometry (rotational versus static) resulted in a difference in dosimeter signal of 3% on average. Beam quality varied with scan parameters and necessitated the largest correction factor, ranging from 0.80 to 1.15 relative to a calibration performed in air using a 120 kV beam. Good agreement was found between the theoretical and measurement approaches. Conclusions: Correction factors for the measurement of air kerma were generally small for CT dosimetry, although angular effects, and particularly effects due

Theoretical backgrounds of investigating of intellectual and human capital

Directory of Open Access Journals (Sweden)

Vladimir Nikiforovich Belkin

2011-03-01

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

Game-theoretic equilibrium analysis applications to deregulated electricity markets

Science.gov (United States)

Joung, Manho

This dissertation examines game-theoretic equilibrium analysis applications to deregulated electricity markets. In particular, three specific applications are discussed: analyzing the competitive effects of ownership of financial transmission rights, developing a dynamic game model considering the ramp rate constraints of generators, and analyzing strategic behavior in electricity capacity markets. In the financial transmission right application, an investigation is made of how generators' ownership of financial transmission rights may influence the effects of the transmission lines on competition. In the second application, the ramp rate constraints of generators are explicitly modeled using a dynamic game framework, and the equilibrium is characterized as the Markov perfect equilibrium. Finally, the strategic behavior of market participants in electricity capacity markets is analyzed and it is shown that the market participants may exaggerate their available capacity in a Nash equilibrium. It is also shown that the more conservative the independent system operator's capacity procurement, the higher the risk of exaggerated capacity offers.

Synthesis, characterization and theoretical studies of 5-(benzylthio)-1-cylopentyl-1H-tetrazole

Science.gov (United States)

Saglam, S.; Disli, A.; Erdogdu, Y.; Marchewka, M. K.; Kanagathara, N.; Bay, B.; Güllüoğlu, M. T.

2015-01-01

In this study, 5-(benzylthio)-1-cylopentyl-1H-tetrazole (5B1C1HT) have been synthesized. Boiling points of the obtained compound have been determined and it has been characterized by FT-IR, 1H NMR, 13C-APT and LC-MS spectroscopy techniques. The FT-IR, 1H NMR and 13C-APT spectral measurements of the 5B1C1HT compound and complete assignment of the vibrational bands observed in spectra has been discussed. The spectra were interpreted with the aid of normal coordinate analysis following full structure optimization and force field calculations based on Density Functional Theory (DFT) at 6-311++G**, cc-pVDZ and cc-pVTZ basis sets. The optimized geometry with 6-311++G** basis sets were used to determine the total energy distribution, harmonic vibrational frequencies, IR intensities.

Psychotherapy Integration via Theoretical Unification

Directory of Open Access Journals (Sweden)

Warren W. Tryon

2017-01-01

Full Text Available Meaningful psychotherapy integration requires theoretical unification because psychotherapists can only be expected to treat patients with the same diagnoses similarly if they understand these disorders similarly and if they agree on the mechanisms by which effective treatments work. Tryon (in press has proposed a transtheoretic transdiagnostic psychotherapy based on an Applied Psychological Science (APS clinical orientation, founded on a BioPsychology Network explanatory system that provides sufficient theoretical unification to support meaningful psychotherapy integration. That proposal focused mainly on making a neuroscience argument. This article makes a different argument for theoretical unification and consequently psychotherapy integration. The strength of theories of psychotherapy, like all theory, is to focus on certain topics, goals, and methods. But this strength is also a weakness because it can blind one to alternative perspectives and thereby promote unnecessary competition among therapies. This article provides a broader perspective based on learning and memory that is consistent with the behavioral, cognitive, cognitive-behavioral, psychodynamic, pharmacologic, and Existential/Humanistic/Experiential clinical orientations. It thereby provides a basis for meaningful psychotherapy integration.

Staying theoretically sensitive when conducting grounded theory research.

Science.gov (United States)

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

2016-09-01

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

Theoretical approaches to social innovation – A critical literature review

NARCIS (Netherlands)

Butzin, A.; Davis, A.; Domanski, D.; Dhondt, S.; Howaldt, J.; Kaletka, C.; Kesselring, A.; Kopp, R.; Millard, J.; Oeij, P.; Rehfeld, D.; Schaper-Rinkel, P.; Schwartz, M.; Scoppetta, A.; Wagner-Luptacik, P.; Weber, M.

2014-01-01

The SI-DRIVE report “Theoretical approaches to Social Innovation – A Critical Literature Review” delivers a comprehensive overview on the state of the art of theoretically relevant building blocks for advancing a theoretical understanding of social innovation. It collects different theoretical

Feasibility of theoretical formulas on the anisotropy of shale based on laboratory measurement and error analysis

Science.gov (United States)

Xie, Jianyong; Di, Bangrang; Wei, Jianxin; Luan, Xinyuan; Ding, Pinbo

2015-04-01

This paper designs a total angle ultrasonic test method to measure the P-wave velocities (vp), vertically and horizontally polarized shear wave velocities (vsv and vsh) of all angles to the bedding plane on different kinds of strong anisotropic shale. Analysis has been made of the comparisons among the observations and corresponding calculated theoretical curves based on the varied vertical transversely isotropic (TI) medium theories, for which discussing the real similarity with the characterizations of the TI medium on the scope of dynamic behaviors, and further conclude a more accurate and precise theory from the varied theoretical formulas as well as its suitable range to characterize the strong anisotropy of shale. At a low phase angle (theta Berryman expressions provide a relatively much better agreement with the measured data for vp, vsv on shale. Also all of the three theories lead to more deviations in the approximation of the vsv than for the vp and vsh. Furthermore, we created synthetic comparative ideal physical models (from coarse bakelite, cambric bakelite, and paper bakelite) as supplementary models to natural shale, which are used to model shale with different anisotropy, to research the effects of the anisotropic parameters upon the applicability of the former optimal TI theories, especially for the vsv. We found the when the P-wave anisotropy, S-wave anisotropy ɛ, γ > 0.25, the Berrryman curve will be the best fit for the vp, vsv on shale.

A theoretical signal processing framework for linear diffusion MRI: Implications for parameter estimation and experiment design.

Science.gov (United States)

Varadarajan, Divya; Haldar, Justin P

2017-11-01

The data measured in diffusion MRI can be modeled as the Fourier transform of the Ensemble Average Propagator (EAP), a probability distribution that summarizes the molecular diffusion behavior of the spins within each voxel. This Fourier relationship is potentially advantageous because of the extensive theory that has been developed to characterize the sampling requirements, accuracy, and stability of linear Fourier reconstruction methods. However, existing diffusion MRI data sampling and signal estimation methods have largely been developed and tuned without the benefit of such theory, instead relying on approximations, intuition, and extensive empirical evaluation. This paper aims to address this discrepancy by introducing a novel theoretical signal processing framework for diffusion MRI. The new framework can be used to characterize arbitrary linear diffusion estimation methods with arbitrary q-space sampling, and can be used to theoretically evaluate and compare the accuracy, resolution, and noise-resilience of different data acquisition and parameter estimation techniques. The framework is based on the EAP, and makes very limited modeling assumptions. As a result, the approach can even provide new insight into the behavior of model-based linear diffusion estimation methods in contexts where the modeling assumptions are inaccurate. The practical usefulness of the proposed framework is illustrated using both simulated and real diffusion MRI data in applications such as choosing between different parameter estimation methods and choosing between different q-space sampling schemes. Copyright © 2017 Elsevier Inc. All rights reserved.

Science Academies' Refresher Course on Theoretical Structural ...

Indian Academy of Sciences (India)

A course on Theoretical Structural Geology, Crystallography, Mineralogy, Thermodynamics, Exper- imental Petrology and Theoretical Geophysics will be conducted in the Jallahalli Campus under the aegis of Indian Academy of Sciences during 20th November to 4th December, 2017. University lec- turers, Research ...

Theoretical mechanics for sixth forms

CERN Document Server

Plumpton, C

1971-01-01

Theoretical Mechanics for Sixth Forms, Second Edition is a 14-chapter book that begins by elucidating the nature of theoretical mechanics. The book then describes the statics of a particle in illustration of the techniques of handling vector quantities. Subsequent chapters focus on the principle of moments, parallel forces and centers of gravity; and the application of Newton's second law to the dynamics of a particle and the ideas of work and energy, impulse and momentum, and power. The concept of friction is also explained. This volume concludes with chapters concerning motion in a circle an

Inflation in Modern Russia: Theoretical Foundations, Specific Features of Manifestation and Regional Dimension

Directory of Open Access Journals (Sweden)

Vladimir Vladimirovich Ilyashenko

2017-06-01

Full Text Available The purpose of the article is to characterize the development and specific features of inflation in Russia on the basis of its theoretical justification and practical analysis. The article discusses the monetarist and Keynesian approaches to the characterization of inflation. The paper shows that the equation of exchange from the quantity theory of money, which is the basis of the monetarist theory of inflation, does not allow to make an unambiguous conclusion about the direct relationship between money supply and price level in the economy. The authors give the theoretical substantiation of cost-push inflation from the position of microeconomic theory, which is denied by the representatives of the monetarist school. We characterize the specific features of inflation in the period of market transformations in Russia. The article shows the considerable role of the cost factors of cost-push inflation: the monopolization of the economy, rise in the prices of energy and raw materials. There is an absence of the direct relationship between inflation and money supply growth in large part of the period of the 2000. The authors determine the dependence between the exchange rate and inflation in the Russian economy, which is most evident during periods of significant devaluation of the national currency, as a rule, associated with a significant increase in world oil prices. The paper notes that the significant decline in aggregate demand that occurred in Russia in recent years have reduced the level of inflation in 2016. Despite this, the reduction of inflation and its transformation to slow cost-push inflation was combined with negative consequences for the economy: the decrease of investments and production development, reduction of the living standards of the population. The authors conducted the analysis of inflation on the level of the subjects of the Russian Federation, which has confirmed the significant role of causes of cost-push inflation in

Theoretical physics

CERN Document Server

Joos, Georg

1986-01-01

Among the finest, most comprehensive treatments of theoretical physics ever written, this classic volume comprises a superb introduction to the main branches of the discipline and offers solid grounding for further research in a variety of fields. Students will find no better one-volume coverage of so many essential topics; moreover, since its first publication, the book has been substantially revised and updated with additional material on Bessel functions, spherical harmonics, superconductivity, elastomers, and other subjects.The first four chapters review mathematical topics needed by theo

The Charm of Theoretical Physics (1958-1993)

Science.gov (United States)

Maiani, Luciano; Bonolis, Luisa

2017-12-01

Personal recollections on theoretical particle physics in the years when the Standard Theory was formed. In the background, the remarkable development of Italian theoretical physics in the second part of the last century, with great personalities like Bruno Touschek, Raoul Gatto, Nicola Cabibbo and their schools.

Theoretical fundamentals for the new regulation of the electric power sector; Fundamentos teoricos de la nueva regulacion electrica

Energy Technology Data Exchange (ETDEWEB)

Perez Arriaga, J.I.

1998-12-01

Regulatory models for the electric power industry throughout the world are experiencing significative changes at a umprecedented pace. It is then justified to speak of a new regulation of the electric power sector, with features of its own. This paper presents the theoretical background for this new regulation, focusing on the identification characterization and analysis of the several activities comprised in electricity supply, as well as the most suitable regulatory approach for each one of them. (Author)

Insights into Glycol Ether-Alkanol Mixtures from a Combined Experimental and Theoretical Approach.

Science.gov (United States)

Alcalde, Rafael; Gutiérrez, Alberto; Atilhan, Mert; Trenzado, José Luis; Aparicio, Santiago

2017-06-08

The binary liquid mixtures of glycol ethers (glymes) + 1-alkanol were characterized from the microscopic and macroscopic viewpoints through a combined experimental and theoretical study. Structuring, dynamics, and intermolecular forces were determined using density functional theory and classical molecular dynamics methods. The macroscopic behavior was studied though the measurement of relevant physicochemical properties and Raman IR studies. The changes in intermolecular forces with mixture composition, temperature, and the effects from the types of glymes as well as 1-alkanols were considered. Hydrogen bonding in the mixed fluids, its changes upon mixing, and mixture composition showed a large effect on fluids' structure and determined most of the fluids' properties together with the presence of hydrophobic domains from long 1-alkanols.

Experimental and theoretical characterization of adsorbed water on self-assembled monolayers: Understanding the interaction of water with atmospherically relevant surfaces

Czech Academy of Sciences Publication Activity Database

Moussa, S. G.; McIntire, T. M.; Szöri, Milan; Roeselová, Martina; Tobias, D. J.; Grimm, R. L.; Hemminger, J. C.; Finlayson-Pitts, B. J.

2009-01-01

Roč. 113, č. 10 (2009), s. 2060-2069 ISSN 1089-5639 R&D Projects: GA ČR GA203/06/1488; GA MŠk LC512; GA MŠk 1P05ME798 Grant - others:NSF(US) 0431312 Institutional research plan: CEZ:AV0Z40550506 Keywords : molecular dynamics * hydrophobic * hydrophilic Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.899, year: 2009

Generation, detection and characterization of gas-phase transition metal aggregates and compounds

International Nuclear Information System (INIS)

Steimle, T.C.

1992-01-01

The goal of our research is to employ spectroscopic techniques to characterize the bound portions of the potential energy surface (PES) for chemical systems involving diatomic and triatomic transition metal molecules. The approach incorporates the generation and isolation of new metal compounds via supersonic laser ablation molecular beam techniques. Detection and characterization is achieved using high resolution dye laser induced fluorescence spectroscopy. A major objective is to produce information which can be compared to theoretical predictions and thereby provide guidelines and insight into the development of reaction models

Analysis and characterization of graphene-on-substrate devices

Science.gov (United States)

Berdebes, Dionisis

The purpose of this MS Thesis is the analysis and characterization of graphene on substrate structures prepared at the Birck Nanotechnology Center-Purdue University/IBM Watson Research Center-N.Y., and characterized under low-field transport conditions. First, a literature survey is conducted, both in theoretical and experimental work on graphene transport phenomena, and the open issues are reported. Next, the theory of low-field transport in graphene is reviewed within a Landauer framework. Experimental results of back-gated graphene-on-substrate devices, prepared by the Appenzeller group, are then presented, followed by an extraction of an energy/temperature dependent backscattering mean free path as the main characterization parameter. A key conclusion is the critical role of contacts in two-probe measurements. In this framework, a non-self-consistent Non Equilibrium Green's Function method is employed for the calculation of the odd and even metal-graphene ballistic interfacial resistance. A good agreement with the relevant experimental work is observed.

Compendium of theoretical physics

CERN Document Server

Wachter, Armin

2006-01-01

Mechanics, Electrodynamics, Quantum Mechanics, and Statistical Mechanics and Thermodynamics comprise the canonical undergraduate curriculum of theoretical physics. In Compendium of Theoretical Physics, Armin Wachter and Henning Hoeber offer a concise, rigorous and structured overview that will be invaluable for students preparing for their qualifying examinations, readers needing a supplement to standard textbooks, and research or industrial physicists seeking a bridge between extensive textbooks and formula books. The authors take an axiomatic-deductive approach to each topic, starting the discussion of each theory with its fundamental equations. By subsequently deriving the various physical relationships and laws in logical rather than chronological order, and by using a consistent presentation and notation throughout, they emphasize the connections between the individual theories. The reader’s understanding is then reinforced with exercises, solutions and topic summaries. Unique Features: Every topic is ...

Theoretical and experimental spectroscopic studies of the first highly luminescent binuclear hydrocinnamate of Eu(III), Tb(III) and Gd(III) with bidentate 2,2'-bipyridine ligand

Energy Technology Data Exchange (ETDEWEB)

Marques, Lippy F.; Correa, Charlane C.; Garcia, Humberto C. [Departamento de Química-ICE, Universidade Federal de Juiz de Fora, Juiz de Fora-MG 36036-330 (Brazil); Martins Francisco, Thiago [Departamento de Física-ICEx, Universidade Federal de Minas Gerais, Pampulha, Belo Horizonte-MG 30123-970 (Brazil); Ribeiro, Sidney J.L. [Instituto de Química, Universidade Estadual Paulista Júlio de Mesquita Filho-UNESP, CP 355, Araraquara-SP 14801-970 (Brazil); Dutra, José Diogo L.; Freire, Ricardo O. [Pople Computational Chemistry Laboratory, Departamento de Química, Universidade Federal de Sergipe, São Cristóvão-SE 49100-000 (Brazil); Machado, Flávia C., E-mail: flavia.machado@ufjf.edu.br [Departamento de Química-ICE, Universidade Federal de Juiz de Fora, Juiz de Fora-MG 36036-330 (Brazil)

2014-04-15

In this paper, the synthesis of three new binuclear lanthanide (III) complexes [Ln{sub 2}(cin){sub 6}(bpy){sub 2}] (Ln=Eu (1), Tb (2), Gd (3), cin=hydrocinnamate anion; bpy=2,2'-bipyridine), and their complete characterization, including single crystal X-ray diffraction, FTIR spectroscopy and thermal analysis (TGA/DTA) are reported. In especial, photophysical properties of Eu(III) complex have been studied in detail via both theoretical and experimental approaches. Crystal structures of 1–3 reveal that all compounds are isostructural and that each lanthanide ion is nine-coordinated by oxygen and nitrogen atoms in an overall distorted tricapped trigonal-prismatic geometry. Eu(III) complex structure was also calculated using the Sparkle model for lanthanide complexes and the intensity parameters (Ω{sub 2}, Ω{sub 4}, and Ω{sub 6}), calculated from the experimental data and from Sparkle/PM3 model. The theoretical emission quantum efficiencies obtained for Sparkle/PM3 structures are in excellent agreement with the experimental values, clearly attesting to the efficacy of the theoretical models. The theoretical procedure applied here shows that the europium binuclear compound displays a quantum yield about 65% suggesting that the system can be excellent for the development of efficient luminescent devices. Highlights: • First binuclear Ln{sup 3+}-hydrocinnamate have been synthesized and characterized. • Eu{sup 3+}, Tb{sup 3+} and Gd{sup 3+} complexes photoluminescence properties were investigated. • Theoretical approaches for Eu{sup 3+} complex luminescence has been performed. • An energy level diagram is used to establish the ligand-to-metal energy transfer. • 65% Quantum yield suggests an excellent system for luminescent devices.

The nuclear core of sun: theoretical perspectives and characterization of the scientific performances of the GOLF / SOHO experiment detector

International Nuclear Information System (INIS)

Dzitko, H.

1995-01-01

The subject of this thesis is the nuclear core of the sun. The first part is theoretical and concerns neutrino flux predictions. A precise description of the solar plasma is necessary to predict boron, beryllium and CNO cycle neutrinos. We treat here the nuclear reaction rates. They are mainly determined by the cross sections and the enhancement factors due to plasma particles, the co-called screening factors. We have discussed the various possible formalisms that could be used in stellar evolution and performed direct calculations of screened cross sections. We concluded that the screening prescriptions which have been used so far in stellar evolution should be replaced by the Mitler formalism. Next, we examine the cross section uncertainties and we show that it is possible to get a better agreement between theory and experiment. Discrepancies between the gallium experiments and the calculations suggest that we should go beyond the classical solar model. This has motivated our study on possible magnetic fields deeply buried in the solar core. We discuss here the influence of a magnetic pressure perturbation on solar evolution. In the experimental part of this work, we deal with the GOLF experiment, one of the three helio-seismological experiments on board the space probe SOHO. The purpose of this instrument is the study of the global oscillation modes in the frequency range 10 -7 to 6 10 -3 Hz with a sensitivity for frequencies higher than 2 10 -4 Hz of about 1 mm/s over 20 days of continuous integration at counting rates of 12 10 6 cs/s. One part of this work was devoted to the precise characterization of the photomultipliers and their associated electronics in order to select them according to their intrinsic performances. This step was followed by long duration tests of three weeks simulating as well as possible the flight conditions. We show that the detection chain effectively meets the stability requirements of around 10 -7 by velocity measurement. We also

International Conference on Theoretical and Computational Physics

CERN Document Server

2016-01-01

Int'l Conference on Theoretical and Computational Physics (TCP 2016) will be held from August 24 to 26, 2016 in Xi'an, China. This Conference will cover issues on Theoretical and Computational Physics. It dedicates to creating a stage for exchanging the latest research results and sharing the advanced research methods. TCP 2016 will be an important platform for inspiring international and interdisciplinary exchange at the forefront of Theoretical and Computational Physics. The Conference will bring together researchers, engineers, technicians and academicians from all over the world, and we cordially invite you to take this opportunity to join us for academic exchange and visit the ancient city of Xi’an.

Toward a Theoretical Framework for Information Science

Directory of Open Access Journals (Sweden)

Amanda Spink

2000-01-01

Full Text Available Information Science is beginning to develop a theoretical framework for the modeling of users’ interactions with information retrieval (IR technologies within the more holistic context of human information behavior (Spink, 1998b. This paper addresses the following questions: (1 What is the nature of Information Science? and (2 What theoretical framework and model is most appropriate for Information Science? This paper proposes a theoretical framework for Information Science based on an explication of the processes of human information coordinating behavior and information feedback that facilitate the relationship between human information behavior and human interaction with information retrieval (IR technologies (Web, digital libraries, etc..

Theoretical physics

International Nuclear Information System (INIS)

Anon.

1980-01-01

The nuclear theory program deals with the properties of nuclei and with the reactions and interactions between nuclei and a variety of projectiles. The main areas of concentration are: heavy-ion direct reactions at nonrelativistic energies; nuclear shell theory and nuclear structure; nuclear matter and nuclear forces;intermediate-energy physics and pion-nucleus interactions; and high-energy collisions of heavy ions. Recent progress and plans for future work in these five main areas of concentration and a summary of other theoretical studies currently in progress or recently completed are presented

Physical Violence between Siblings: A Theoretical and Empirical Analysis

Science.gov (United States)

Hoffman, Kristi L.; Kiecolt, K. Jill; Edwards, John N.

2005-01-01

This study develops and tests a theoretical model to explain sibling violence based on the feminist, conflict, and social learning theoretical perspectives and research in psychology and sociology. A multivariate analysis of data from 651 young adults generally supports hypotheses from all three theoretical perspectives. Males with brothers have…

Summary on Theoretical Aspects

CERN Document Server

Soffer, Jacques

2010-01-01

During the five days of this conference a very dense scientific program has enlighted our research fields, with the presentation of large number of interesting lectures. I will try to summarize the theoretical aspects of some of these new results.

The enduring value of Gánti's chemoton model and life criteria: Heuristic pursuit of exact theoretical biology.

Science.gov (United States)

Griesemer, James

2015-09-21

Gánti's chemoton model of the minimal chemical organization of living systems and life criteria for the living state and a living world are characterized. It is argued that these are better interpreted as part of a heuristic pursuit of an exact theoretical biology than as a "definition of life." Several problems with efforts to define life are discussed. Clarifying the proper use of Gánti's ideas to serve constructive engineering idealizations helps to show their enduring value. Copyright © 2015 Elsevier Ltd. All rights reserved.

Determination of Morphological Parameters of Supported Gold Nanoparticles: Comparison of AFM Combined with Optical Spectroscopy and Theoretical Modeling versus TEM

Directory of Open Access Journals (Sweden)

Frank Hubenthal

2012-07-01

Full Text Available The morphology of small gold particles prepared by Volmer–Weber growth on sapphire substrates have been investigated by two different characterization techniques. First, by non-extensive atomic force microscopy (AFM in combination with optical spectroscopy and modeling of the optical properties using a theoretical model, recently developed in our group. Second, by extensive transmission electron microscopy (TEM. Comparing the results obtained with both techniques demonstrate that for small gold nanoparticles within the quasistatic limit, the morphological properties can be precisely determined by an appropriate theoretical modeling of the optical properties in combination with simple AFM measurements. The apparent mean axial ratio of the nanoparticles, i.e., the axial ratio that corresponds to the center frequency of the ensemble plasmon resonance, is obtained easily from the extinction spectrum. The mean size is determined by the nanoparticle number density and the amount of deposited material, measured by AFM and a quartz micro balance, respectively. To extract the most probable axial ratio of the nanoparticle ensemble, i.e., the axial ratio that corresponds to the most probable nanoparticle size in the ensemble, we apply the new theoretical model, which allows to extract the functional dependence of the nanoparticle shape on its size. The morphological parameters obtained with this procedure will be afterwards compared to extensive TEM measurements. The results obtained with both techniques yield excellent agreement. For example, the lateral dimensions of the nanoparticles after deposition of 15.2 × 1015 atoms/cm2 of gold has been compared. While a mean lateral diameter of (13 ± 2 nm has been extracted from AFM, optical spectroscopy and modeling, a value of (12 ± 2 nm is derived from TEM. The consistency of the results demonstrate the precision of our new model. Moreover, since our theoretical model allows to extract the functional

Osteopontin: A uranium phosphorylated binding-site characterization

International Nuclear Information System (INIS)

Safi, Samir; Jeanson, Aurelie; Roques, Jerome; Simoni, Eric; Creff, Gaelle; Qi, Lei; Basset, Christian; Vidaud, Claude; Solari, Pier Lorenzo; Den Auwer, Christophe

2013-01-01

Herein, we describe the structural investigation of one possible uranyl binding site inside a non structured protein. This approach couples spectroscopy, thermodynamics, and theoretical calculations (DFT) and studies the interaction of uranyl ions with a phospho-peptide, thus mimicking a possible osteopontin (OPN) hydroxyapatite growth-inhibition site. Although thermodynamical aspects were investigated by using time-resolved laser fluorescence spectroscopy (TRLFS) and isothermal titration calorimetry (ITC), structural characterization was performed by extended X-ray absorption fine structure (EXAFS) at the U L(III)-edge combined with attenuated total reflection Fourier transform infrared (ATR-FTIR) spectroscopy. From the vibrational and fluorescence spectra, several structural models of a UO 2 2+ /peptide complex were developed and subsequently refined by using theoretical calculations to fit the experimental EXAFS obtained. The structural effect of the pH value was also considered under acidic to moderately acidic conditions (pH 1.5-5.5). Most importantly, the uranyl/peptide coordination environment was similar to that of the native protein. (authors)

Theoretical analysis and simulation of obstructed breakup of micro-droplet in T-junction under an asymmetric pressure difference

Science.gov (United States)

Fu, Yuhang; Bai, Lin; Jin, Yong; Cheng, Yi

2017-03-01

Asymmetric droplet breakup under a pressure difference at two outlets of a T-junction is investigated theoretically and numerically in this study. An accurate analysis of the evolution of droplet dynamics during the obstructed breakup process has been conducted. Meanwhile, the lattice Boltzmann method based on color gradient model is employed to simulate the system with the verification of the theoretical results. It is demonstrated that the Zou-He boundary setting at each outlet is advantageous for modifying the pressure drop of the two branches of T-junction. The results reveal that asymmetric breakup of the unequally sized droplets follows two steps, namely, the filling stage and the breakup stage. Then a universal parameter is proposed to describe the asymmetric condition of droplet breakup in T-junction, which plays a key role to characterize the temporal evolution of volume ratio and the droplet length of formed smaller droplets.

Metrological characterization of 3D imaging devices

Science.gov (United States)

Guidi, G.

2013-04-01

Manufacturers often express the performance of a 3D imaging device in various non-uniform ways for the lack of internationally recognized standard requirements for metrological parameters able to identify the capability of capturing a real scene. For this reason several national and international organizations in the last ten years have been developing protocols for verifying such performance. Ranging from VDI/VDE 2634, published by the Association of German Engineers and oriented to the world of mechanical 3D measurements (triangulation-based devices), to the ASTM technical committee E57, working also on laser systems based on direct range detection (TOF, Phase Shift, FM-CW, flash LADAR), this paper shows the state of the art about the characterization of active range devices, with special emphasis on measurement uncertainty, accuracy and resolution. Most of these protocols are based on special objects whose shape and size are certified with a known level of accuracy. By capturing the 3D shape of such objects with a range device, a comparison between the measured points and the theoretical shape they should represent is possible. The actual deviations can be directly analyzed or some derived parameters can be obtained (e.g. angles between planes, distances between barycenters of spheres rigidly connected, frequency domain parameters, etc.). This paper shows theoretical aspects and experimental results of some novel characterization methods applied to different categories of active 3D imaging devices based on both principles of triangulation and direct range detection.

Set theoretical aspects of real analysis

CERN Document Server

Kharazishvili, Alexander B

2014-01-01

This book addresses a number of questions in real analysis and classical measure theory that are of a set-theoretic flavor. Accessible to graduate students, the beginning of the book presents introductory topics on real analysis and Lebesque measure theory. These topics highlight the boundary between fundamental concepts of measurability and non-measurability for point sets and functions. The remainder of the book deals with more specialized material on set-theoretical real analysis. Problems are included at the end of each chapter.

Experimental and theoretical study of CO adsorption on the surface of single phase hexagonally plate ZnO

Energy Technology Data Exchange (ETDEWEB)

Akbari, Amin; Firooz, Azam Anaraki [Chemistry Department, Faculty of Sciences, Shahid Rajaee Teacher Training University, PO Box 16785-163, Tehran (Iran, Islamic Republic of); Beheshtian, Javad, E-mail: j.beheshtian@srttu.edu [Chemistry Department, Faculty of Sciences, Shahid Rajaee Teacher Training University, PO Box 16785-163, Tehran (Iran, Islamic Republic of); Khodadadi, Abbas Ali [Oil and Gas Processing Center of Excellence, School of Chemical Engineering, University of Tehran, 11155-4563 Tehran (Iran, Islamic Republic of)

2014-10-01

Highlights: • Hexagonally plate ZnO microstructure was synthesized by a simple hydrothermal method. • HRTEM images indicated a single crystal with a [0 0 1] direction growth. • DFT calculations were performed to reveal structure and electronic properties of ZnO. • The CO sensor response was close to obtained theoretical results. - Abstract: A simple low temperature hydrothermal method has been investigated for synthesis of single phase hexagonally plate ZnO microstructure. The synthesized ZnO was characterized using scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD) photoluminescence spectrum (PL) and ultraviolet and visible absorption spectroscopy (UV–vis) to investigate the surface morphology, crystallographic phase, optical properties and used as a sensor for detection of CO gas molecules. It was observed that the ZnO microstructures were uniform size, single phase and symmetrical, with a hexagonal shape and height of ∼250 nm. The optical band gap value of this sample was calculated to be about 3.22 eV, which show a red shift with theoretical method. High-resolution TEM images indicate that all the microstructures are single crystals with a [0 0 1] direction growth. We studied the gas response of this sample to 500 ppm CO over a temperature range of 200–400 °C and compared with theoretical results. Density functional theory (DFT) calculations were employed to investigate the structure and electronic properties of ZnO with simulating the adsorption process of CO gas on the ZnO (1 0 1) surface. The theoretical results were in good agreement with experimental results.

SOME THEORETICAL ASPECTS OF ECONOMIC INTEGRATION

Directory of Open Access Journals (Sweden)

Alem Merdić

2017-09-01

Full Text Available One of the basic links of the process of globalization are economic integrations. The aim of this paper is to systematize theoretical achievements and to review the forms, effects and conditions for connecting countries motivated by economic benefits. In addition to the theoretical review of the conceptual definition of economic integration, the focus is on the levels of economic integration from the free-trade zone to the monetary and fiscal union, explaining the specificity of each of the mentioned levels. Considering that the connection between countries always raises the question of the benefits and costs of connection, the special emphasis in this paper is placed on the potential effects for free trade. Finally, the greatest contribution of this paper is the systematization and theoretical review of the theory of optimal currency area and monetary integration, which is especially significant for the European soil, taking into account the already established European Monetary Union

Comparisons Between Experimental and Semi-theoretical Cutting Forces of CCS Disc Cutters

Science.gov (United States)

Xia, Yimin; Guo, Ben; Tan, Qing; Zhang, Xuhui; Lan, Hao; Ji, Zhiyong

2018-05-01

This paper focuses on comparisons between the experimental and semi-theoretical forces of CCS disc cutters acting on different rocks. The experimental forces obtained from LCM tests were used to evaluate the prediction accuracy of a semi-theoretical CSM model. The results show that the CSM model reliably predicts the normal forces acting on red sandstone and granite, but underestimates the normal forces acting on marble. Some additional LCM test data from the literature were collected to further explore the ability of the CSM model to predict the normal forces acting on rocks of different strengths. The CSM model underestimates the normal forces acting on soft rocks, semi-hard rocks and hard rocks by approximately 38, 38 and 10%, respectively, but very accurately predicts those acting on very hard and extremely hard rocks. A calibration factor is introduced to modify the normal forces estimated by the CSM model. The overall trend of the calibration factor is characterized by an exponential decrease with increasing rock uniaxial compressive strength. The mean fitting ratios between the normal forces estimated by the modified CSM model and the experimental normal forces acting on soft rocks, semi-hard rocks and hard rocks are 1.076, 0.879 and 1.013, respectively. The results indicate that the prediction accuracy and the reliability of the CSM model have been improved.

Theoretical isochrones with decreasing gravitational constant

International Nuclear Information System (INIS)

Vandenberg, D.A.

1976-01-01

Van Flandern has postulated a variation of the gravitational constant at the rate approximately -8 x 10 -11 /yr. This variation, consistent with Hoyle-Narlikar and Dirac cosmologies, has been assumed in the computation of a 5 x 10 9 yr theoretical isochrone. Present results show that, even for this age, theory predicts a cluster turn-off luminosity approximately 0.5 to 1.0 mag fainter than the observed turn-offs of globular clusters. Unsatisfactory agreement between theoretical and observed luminosity functions is also indicated. (author)

Theoretical solid state physics, v.2

CERN Document Server

Haug, Albert

2013-01-01

Theoretical Solid State Physics, Volume 2 deals with the electron-lattice interaction and the effect of lattice imperfections. Conductivity, semiconductors, and luminescence are discussed, with emphasis on the basic physical problems and the various phenomena derived from them. The theoretical basis of interaction between electrons and lattices is considered, along with basic concepts of conduction theory, scattering of electrons by imperfections, and radiationless transitions. This volume is comprised of 19 chapters and begins with an overview of the coupling of electrons and the crystal latt

Theoretical foundations of electron spin resonance

CERN Document Server

Harriman, John E

2013-01-01

Theoretical Foundations of Electron Spin Resonance deals with the theoretical approach to electron paramagnetic resonance. The book discusses electron spin resonance in applications related to polyatomic, probably organic, free radicals in condensed phases. The book also focuses on essentially static phenomena, that is, the description and determination of stationary-state energy levels. The author reviews the Dirac theory of the electron in which a four-component wave function is responsible for the behavior of the electron. The author then connects this theory with the nonrelativistic wave f

Theoretical studies of chemical reaction dynamics

Energy Technology Data Exchange (ETDEWEB)

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

1993-12-01

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

One-dimensional barcode reading: an information theoretic approach

Science.gov (United States)

Houni, Karim; Sawaya, Wadih; Delignon, Yves

2008-03-01

In the convergence context of identification technology and information-data transmission, the barcode found its place as the simplest and the most pervasive solution for new uses, especially within mobile commerce, bringing youth to this long-lived technology. From a communication theory point of view, a barcode is a singular coding based on a graphical representation of the information to be transmitted. We present an information theoretic approach for 1D image-based barcode reading analysis. With a barcode facing the camera, distortions and acquisition are modeled as a communication channel. The performance of the system is evaluated by means of the average mutual information quantity. On the basis of this theoretical criterion for a reliable transmission, we introduce two new measures: the theoretical depth of field and the theoretical resolution. Simulations illustrate the gain of this approach.

Experimental and theoretical investigation of bezafibrate binding to serum albumins

Energy Technology Data Exchange (ETDEWEB)

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

2016-09-15

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

Basic course in theoretical physics. Vol. 1

International Nuclear Information System (INIS)

Dietze, H.D.

1973-01-01

This book is the first volume of an edition of two volumes which concern theoretical physics. In this volume the mechanics of a point mass, electric and magnetic fields, and the mechanics of two point, masses, rig: 1 bodies, and deformable 50 lids are considered. This book is suited for students who want to get some fundamental knowledge of theoretical physics. (HSI)

Controlled nuclear fusion. Theoretical and technical-physical aspects

International Nuclear Information System (INIS)

Donne, T.; Oomens, N.

1995-01-01

It is stated that the realization of controlled fusion is not only a matter of solving technical problems. Also theoretical research in the field of plasma physics is required. A brief state-of-the-art is given of theoretical and technical-physical aspects of nuclear fusion. Attention is paid to magnetic confinement, the importance of theoretical research, plasma heating, plasma diagnostics, and the control of plasma transport. Throughout the article special attention is paid to the International Thermonuclear Experimental Reactor (ITER) project. 5 figs., 1 tab., 3 refs

MULTI-ATTRIBUTE SEISMIC/ROCK PHYSICS APPROACH TO CHARACTERIZING FRACTURED RESERVOIRS

Energy Technology Data Exchange (ETDEWEB)

Gary Mavko

2000-10-01

This project consists of three key interrelated Phases, each focusing on the central issue of imaging and quantifying fractured reservoirs, through improved integration of the principles of rock physics, geology, and seismic wave propagation. This report summarizes the results of Phase I of the project. The key to successful development of low permeability reservoirs lies in reliably characterizing fractures. Fractures play a crucial role in controlling almost all of the fluid transport in tight reservoirs. Current seismic methods to characterize fractures depend on various anisotropic wave propagation signatures that can arise from aligned fractures. We are pursuing an integrated study that relates to high-resolution seismic images of natural fractures to the rock parameters that control the storage and mobility of fluids. Our goal is to go beyond the current state-of-the art to develop and demonstrate next generation methodologies for detecting and quantitatively characterizing fracture zones using seismic measurements. Our study incorporates 3 key elements: (1) Theoretical rock physics studies of the anisotropic viscoelastic signatures of fractured rocks, including up scaling analysis and rock-fluid interactions to define the factors relating fractures in the lab and in the field. (2) Modeling of optimal seismic attributes, including offset and azimuth dependence of travel time, amplitude, impedance and spectral signatures of anisotropic fractured rocks. We will quantify the information content of combinations of seismic attributes, and the impact of multi-attribute analyses in reducing uncertainty in fracture interpretations. (3) Integration and interpretation of seismic, well log, and laboratory data, incorporating field geologic fracture characterization and the theoretical results of items 1 and 2 above. The focal point for this project is the demonstration of these methodologies in the Marathon Oil Company Yates Field in West Texas.

Information theoretic quantification of diagnostic uncertainty.

Science.gov (United States)

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

2012-01-01

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

N,N′-Dipyridoxyl(1,8-diamino-3,6-dioxaoctane Schiff-base: Synthesis, experimental and theoretical identification

Directory of Open Access Journals (Sweden)

M.J. Khoshkholgh

2013-05-01

Full Text Available The N,N′-dipyridoxyl(1,8-diamino-3,6-dioxaoctane (=H2L Schiff-base has been synthesized and characterized by IR, 1H NMR, mass spectrometry and elemental analysis. Its optimized geometry and theoretical vibrational frequencies have been computed using density functional theory (DFT method via the B3LYP functional. Also, its 1H and 13C NMR chemical shifts have been calculated at the same computational level. In optimized geometry of the H2L, the two pyridine rings are perpendicular to each other. The phenolic hydrogens are engaged in intramolecular-hydrogen bonds with the azomethine nitrogens.

Theoretical and experimental investigations on synchronization in many-junction arrays of HTSC Josephson junctions. Final report

International Nuclear Information System (INIS)

Seidel, P.; Heinz, E.; Pfuch, A.; Machalett, F.; Krech, W.; Basler, M.

1996-06-01

Different many-junction arrays of Josephson junctions were studied theoretically to analyse the mechanisms of synchronization, the influence of internal and external parameters and the maximal allowed spread of parameters for the single junctions. Concepts to realize arrays using standard high-T c superconductor technology were created, e.g. the new arrangement of multijunction superconducting loops (MSL). First experimental results show the relevance of this concept. Intrinsic one-dimensional arrays in thin film technology were prepared as mesas out of Bi or Tl 2212 films. to characterize HTSC Josephson junctions methods based on the analysis of microwave-induced steps were developed. (orig.) [de

Transport at basin scales: 1. Theoretical framework

Directory of Open Access Journals (Sweden)

A. Rinaldo

2006-01-01

Full Text Available The paper describes the theoretical framework for a class of general continuous models of the hydrologic response including both flow and transport of reactive solutes. The approach orders theoretical results appeared in disparate fields into a coherent theoretical framework for both hydrologic flow and transport. In this paper we focus on the Lagrangian description of the carrier hydrologic runoff and of the processes embedding catchment-scale generation and transport of matter carried by runoff. The former defines travel time distributions, while the latter defines lifetime distributions, here thought of as contact times between mobile and immobile phases. Contact times are assumed to control mass transfer in a well-mixed approximation, appropriate in cases, like in basin-scale transport phenomena, where the characteristic size of the injection areas is much larger than that of heterogeneous features. As a result, we define general mass-response functions of catchments which extend to transport of matter geomorphologic theories of the hydrologic response. A set of examples is provided to clarify the theoretical results towards a computational framework for generalized applications, described in a companion paper.

Theoretical aspects of light meson spectroscopy

International Nuclear Information System (INIS)

Barnes, T.; Univ. of Tennessee, Knoxville, TN

1995-01-01

In this pedagogical review the authors discuss the theoretical understanding of light hadron spectroscopy in terms of QCD and the quark model. They begin with a summary of the known and surmised properties of QCD and confinement. Following this they review the nonrelativistic quark potential model for q anti q mesons and discuss the quarkonium spectrum and methods for identifying q anti q states. Finally, they review theoretical expectations for non-q anti q states (glueballs, hybrids and multiquark systems) and the status of experimental candidates for these states

Theoretical description and design of nanomaterial slab waveguides: application to compensation of optical diffraction.

Science.gov (United States)

Kivijärvi, Ville; Nyman, Markus; Shevchenko, Andriy; Kaivola, Matti

2018-04-02

Planar optical waveguides made of designable spatially dispersive nanomaterials can offer new capabilities for nanophotonic components. As an example, a thin slab waveguide can be designed to compensate for optical diffraction and provide divergence-free propagation for strongly focused optical beams. Optical signals in such waveguides can be transferred in narrow channels formed by the light itself. We introduce here a theoretical method for characterization and design of nanostructured waveguides taking into account their inherent spatial dispersion and anisotropy. Using the method, we design a diffraction-compensating slab waveguide that contains only a single layer of silver nanorods. The waveguide shows low propagation loss and broadband diffraction compensation, potentially allowing transfer of optical information at a THz rate.

Theoretical Guidelines for a Psychology of Rural Development

NARCIS (Netherlands)

Landini, F.; Long, N.; Leeuwis, C.; Murtagh, S.

2014-01-01

Many processes related to rural development have a strong psychosocial component. Yet, there exists no specific psychosocial theoretical framework for addressing them. In this paper, then, we present a set of theoretical guidelines for analysing rural development processes and interventions from the

On precipitation monitoring with theoretical statistical distributions

Science.gov (United States)

Cindrić, Ksenija; Juras, Josip; Pasarić, Zoran

2018-04-01

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

Department of Theoretical Physics. Annual report 1991

International Nuclear Information System (INIS)

1992-01-01

The research done at the Department of Theoretical Physics of the H. Niewodniczanski Institute of Nuclear Physics concerns various theoretical problems of low, medium and high energy nuclear physics, elementary particle physics, astrophysics, general physics and mathematical physics. Both formal problems as well as more phenomenologically oriented ones are being considered. The details of the results obtained in various fields are summarised in the presented abstracts. (author)

Quantum mechanics the theoretical minimum

CERN Document Server

Susskind, Leonard

2014-01-01

From the bestselling author of The Theoretical Minimum, an accessible introduction to the math and science of quantum mechanicsQuantum Mechanics is a (second) book for anyone who wants to learn how to think like a physicist. In this follow-up to the bestselling The Theoretical Minimum, physicist Leonard Susskind and data engineer Art Friedman offer a first course in the theory and associated mathematics of the strange world of quantum mechanics. Quantum Mechanics presents Susskind and Friedman’s crystal-clear explanations of the principles of quantum states, uncertainty and time dependence, entanglement, and particle and wave states, among other topics. An accessible but rigorous introduction to a famously difficult topic, Quantum Mechanics provides a tool kit for amateur scientists to learn physics at their own pace.

Sleeping beauties in theoretical physics 26 surprising insights

CERN Document Server

Padmanabhan, Thanu

2015-01-01

This book addresses a fascinating set of questions in theoretical physics which will both entertain and enlighten all students, teachers and researchers and other physics aficionados. These range from Newtonian mechanics to quantum field theory and cover several puzzling issues that do not appear in standard textbooks. Some topics cover conceptual conundrums, the solutions to which lead to surprising insights; some correct popular misconceptions in the textbook discussion of certain topics; others illustrate deep connections between apparently unconnected domains of theoretical physics; and a few provide remarkably simple derivations of results which are not often appreciated. The connoisseur of theoretical physics will enjoy a feast of pleasant surprises skilfully prepared by an internationally acclaimed theoretical physicist. Each topic is introduced with proper background discussion and special effort is taken to make the discussion self-contained, clear and comprehensible to anyone with an undergraduate e...

Robustness - theoretical framework

DEFF Research Database (Denmark)

Sørensen, John Dalsgaard; Rizzuto, Enrico; Faber, Michael H.

2010-01-01

More frequent use of advanced types of structures with limited redundancy and serious consequences in case of failure combined with increased requirements to efficiency in design and execution followed by increased risk of human errors has made the need of requirements to robustness of new struct...... of this fact sheet is to describe a theoretical and risk based framework to form the basis for quantification of robustness and for pre-normative guidelines....

Theoretical Studies of Elementary Hydrocarbon Species and Their Reactions

Energy Technology Data Exchange (ETDEWEB)

Allen, Wesley D. [University of Georgia, Department of Chemistry and Center for Computational Quantum Chemistry; Schaefer, Henry F. [University of Georgia, Center for Computational Quantum Chemistry

2018-04-08

The research program supported by this DOE grant carried out both methodological development and computational applications of first-principles theoretical chemistry based on quantum mechanical wavefunctions, as directed toward understanding and harnessing the fundamental chemical physics of combustion. To build and refine the world’s database of thermochemistry, spectroscopy, and chemical kinetics, predictive and definitive computational methods are needed that push the envelope of modern electronic structure theory. The application of such methods has been made to gain comprehensive knowledge of the paradigmatic reaction networks by which the n- and i-propyl, t-butyl, and n-butyl radicals are oxidized by O₂. Numerous ROO and QOOH intermediates in these R + O₂ reaction systems have been characterized along with the interconnecting isomerization transition states and the barriers leading to fragmentation. Other combustion-related intermediates have also been studied, including methylsulfinyl radical, cyclobutylidene, and radicals derived from acetaldehyde and vinyl alcohol. Theoretical advances have been achieved and made available to the scientific community by implementation into PSI4, an open-source electronic structure computer package emphasizing automation, advanced libraries, and interoperability. We have pursued the development of universal explicitly correlated methods applicable to general electronic wavefunctions, as well as a framework that allows multideterminant reference functions to be expressed as a single determinant from quasiparticle operators. Finally, a rigorous analytical tool for correlated wavefunctions has been created to elucidate dispersion interactions, which play essential roles in many areas of chemistry, but whose effects are often masked and enigmatic. Our research decomposes and analyzes the coupled-cluster electron correlation energy in molecular systems as a function of interelectronic distance. Concepts

Artificial neural network application in isotopic characterization of radioactive waste drums

International Nuclear Information System (INIS)

Potiens Junior, Ademar Jose

2005-01-01

One of the most important aspects to the development of the nuclear technology is the safe management of the radioactive waste arising from several stages of the nuclear fuel cycles, as well as from production and use of radioisotope in the medicine, industry and research centers. The accurate characterization of this waste is not a simple task, given to its diversity in isotopic composition and non homogeneity in the space distribution and mass density. In this work it was developed a methodology for quantification and localization of radionuclides not non homogeneously distributed in a 200 liters drum based in the Monte Carlo Method and Artificial Neural Network (RNA), for application in the isotopic characterization of the stored radioactive waste at IPEN. Theoretical arrangements had been constructed involving the division of the radioactive waste drum in some units or cells and some possible configurations of source intensities. Beyond the determination of the detection positions, the respective detection efficiencies for each position in function of each cell of the drum had been obtained. After the construction and the training of the RNA's for each developed theoretical arrangement, the validation of the method were carried out for the two arrangements that had presented the best performance. The results obtained show that the methodology developed in this study could be an effective tool for isotopic characterization of radioactive wastes contained in many kind of packages. (author)

Contribution of dynamic focusing to ultrasonic defect characterization

International Nuclear Information System (INIS)

Mahaut, S.

1997-01-01

Non destructive testing of vessels of pressurized water reactors uses ultrasonic focused transducers, with spherically shaped emitting surface or requiring an acoustic lens. But a mechanically focused transducer has to be used for a given inspection zone and for a fixed control configuration. The aim of this thesis is to improve ultrasonic defect characterization using adaptive dynamic focusing. Such a technique makes use of a ultrasonic defect characterization using adaptive dynamic focusing. Such a technique makes use of an ultrasonic transducer split into an array of individually controlled elements, allowing to apply delay and amplitude laws, calculated from modeling or experimentally deduced. Acoustical characteristics of the ultrasonic beam in the inspected specimen this can be electronically controlled; refraction angle, depth focusing, beam width. We briefly describe in the first chapter a theoretical modeling of the ultrasonic field radiated through a fluid/solid interface, extended to phase array transducers. This model is based on the integral formulation of Rayleigh, modified to take into account transmission through a fluid/solid (homogeneous and isotropic), of planar or cylindrical shape. In the second chapter an experimental study of this technique, with delay and amplitude laws given from the model, is presented, showing the efficiency of this method to adjust the acoustic performances. In he third chapter, experimental delay laws, extracted from the time distribution of signals received by the array (issued from a preliminary detected reflector), are used to provide an optimal imaging of the defect. This self-focusing procedure shows to adapt to a defect without using theoretical delays. The last chapter is dedicated to different applications devoted to improved defect characterization. The first application uses amplitude distribution received by the array, pointing out geometric characteristics of the reflector, while the second application

Theoretical Characterization of Hydrogen Bonding Interactions ...

Indian Academy of Sciences (India)

The highest stabilization results in case of (H2N)CHO as hydrogen bond acceptor. The variation of the substituents at –OH functional group also influences the strength of hydrogen bond; nearly all the substituents increase the stabilization energy relative to HOH. The analysis of geometrical parameters; proton affinities, ...

Synthesis, characterization, Hirshfeld surface and theoretical ...

Indian Academy of Sciences (India)

ALI HARCHANI

2017-09-06

Sep 6, 2017 ... disordered m-toluidine was refined in two distinct positions ... Multi-scan: Tmin = 0.172, Tmax = 1 ... View of the structure of compound 1. ... Hirshfeld surfaces mapped with dnorm (mapped over a fixed color scale of −0.744 ...

A Theoretical and Methodological Evaluation of Leadership Research.

Science.gov (United States)

Lashbrook, Velma J.; Lashbrook, William B.

This paper isolates some of the strengths and weaknesses of leadership research by evaluating it from both a theoretical and methodological perspective. The seven theories or approaches examined are: great man, trait, situational, style, functional, social influence, and interaction positions. General theoretical, conceptual, and measurement…

The dynamics of alliances. A game theoretical approach

NARCIS (Netherlands)

Ridder, A. de

2007-01-01

In this dissertation, Annelies de Ridder presents a game theoretical approach to strategic alliances. More specifically, the dynamics of and within alliances have been studied. To do so, four new models have been developed in the game theoretical tradition. Both coalition theory and strategic game

Theoretical approaches to elections defining

OpenAIRE

Natalya V. Lebedeva

2011-01-01

Theoretical approaches to elections defining develop the nature, essence and content of elections, help to determine their place and a role as one of the major national law institutions in democratic system.

Theoretical physics

International Nuclear Information System (INIS)

Laval, G.

1988-01-01

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

PREFACE: 1st International Workshop on Theoretical and Computational Physics: Condensed Matter, Soft Matter and Materials Physics & 38th National Conference on Theoretical Physics

Science.gov (United States)

2014-09-01

This volume contains selected papers presented at the 38th National Conference on Theoretical Physics (NCTP-38) and the 1st International Workshop on Theoretical and Computational Physics: Condensed Matter, Soft Matter and Materials Physics (IWTCP-1). Both the conference and the workshop were held from 29 July to 1 August 2013 in Pullman hotel, Da Nang, Vietnam. The IWTCP-1 was a new activity of the Vietnamese Theoretical Physics Society (VTPS) organized in association with the 38th National Conference on Theoretical Physics (NCTP-38), the most well-known annual scientific forum dedicated to the dissemination of the latest development in the field of theoretical physics within the country. The IWTCP-1 was also an External Activity of the Asia Pacific Center for Theoretical Physics (APCTP). The overriding goal of the IWTCP is to provide an international forum for scientists and engineers from academia to share ideas, problems and solution relating to the recent advances in theoretical physics as well as in computational physics. The main IWTCP motivation is to foster scientific exchanges between the Vietnamese theoretical and computational physics community and world-wide scientists as well as to promote high-standard level of research and education activities for young physicists in the country. About 110 participants coming from 10 countries participated in the conference and the workshop. 4 invited talks, 18 oral contributions and 46 posters were presented at the conference. In the workshop we had one keynote lecture and 9 invited talks presented by international experts in the fields of theoretical and computational physics, together with 14 oral and 33 poster contributions. The proceedings were edited by Nguyen Tri Lan, Trinh Xuan Hoang, and Nguyen Ai Viet. We would like to thank all invited speakers, participants and sponsors for making the conference and the workshop successful. Nguyen Ai Viet Chair of NCTP-38 and IWTCP-1

Economic Growth of a Rapidly Developing Economy: Theoretical Formulation

Directory of Open Access Journals (Sweden)

Oleg Sergeyevich Sukharev

2016-06-01

Full Text Available The subject matter of the article is the description of economic growth. Modern economy is characterized by a high rate of changes. These changes are the limiting parameters of modern development, which requires a modification of the basic models of growth, the substantiation of the expediency and necessity of a rapid development strategy. In a simple mathematical form, the statement of the problem of economic growth in the “green economy” is examined, in which the costs of environmental measures are not considered a priori as hampering economic development (as it is common for a number of modern neoclassical and neo-Keynesian growth models. The methodological basis of the article are the econometric approach and modelling method. The article has a theoretical character. The main hypothesis supposes that the rapid development strategy cannot make an adequate development strategy under certain conditions, but may be acceptable in other its specific conditions. In this sense, the important growth conditions are the availability of resources, the effectiveness of institutions and the current economic structure, the technological effectiveness of economy, as well as the conditions of technological development (“green economy” and the path of such development. In the article, on the theoretical level of analysis, the substantiation of the adequacy of the rapid development strategy for an economic system is given, whose goal is to achieve the standard of living of the countryleader. Based on the assumptions introduced, the period for which the rapid development strategy might be implemented and the economic lag of the country might be reduced from the country-leader is determined. The conditions that ensure the impact of innovations on the rate of economic development are summarized. The introduced range of dependencies and relations can be useful for the elaboration of the theory of innovation development and for the formation of a new

Theoretical studies of three triazole derivatives as corrosion inhibitors for mild steel in acidic medium

International Nuclear Information System (INIS)

Guo, Lei; Zhu, Shanhong; Zhang, Shengtao; He, Qiao; Li, Weihua

2014-01-01

Highlights: • Three triazole derivatives as corrosion inhibitors were theoretically investigated. • Quantum chemical calculations and Monte Carlo simulations were performed. • Quantitative structure activity relationship (QSAR) approach has been used. • Theoretical conclusions are validated by the consistency with experimental findings. - Abstract: Corrosion inhibitive performance of 4-chloro-acetophenone-O-1′-(1′.3′.4′-triazolyl)-metheneoxime (CATM), 4-fluoro-acetophenone-O-1′-(1′.3′.4′-triazolyl)-metheneoxime (FATM), and 3,4-dichloro-acetophenone-O-1′-(1′.3′.4′-triazolyl)-metheneoxime (DATM) during the acidic corrosion of mild steel surface was investigated using density functional theory (DFT). Quantum chemical parameters such as the highest occupied molecular orbital energy (E HOMO ), the lowest unoccupied molecular orbital energy (E LUMO ), energy gap (ΔE), Mulliken charges, hardness (ξ), dipole moment (μ), and the fraction of electrons transferred (ΔN), were calculated. Quantitative structure activity relationship (QSAR) approach has been used, and a composite index of above-mentioned descriptors was performed to characterize the inhibition performance of the studied molecules. Furthermore, Monte Carlo simulation studies were applied to search for the best configurational space of iron/triazole derivative system

Ion-exchange chromatography for the characterization of biopharmaceuticals.

Science.gov (United States)

Fekete, Szabolcs; Beck, Alain; Veuthey, Jean-Luc; Guillarme, Davy

2015-09-10

Ion-exchange chromatography (IEX) is a historical technique widely used for the detailed characterization of therapeutic proteins and can be considered as a reference and powerful technique for the qualitative and quantitative evaluation of charge heterogeneity. The goal of this review is to provide an overview of theoretical and practical aspects of modern IEX applied for the characterization of therapeutic proteins including monoclonal antibodies (Mabs) and antibody drug conjugates (ADCs). The section on method development describes how to select a suitable stationary phase chemistry and dimensions, the mobile phase conditions (pH, nature and concentration of salt), as well as the temperature and flow rate, considering proteins isoelectric point (pI). In addition, both salt-gradient and pH-gradient approaches were critically reviewed and benefits as well as limitations of these two strategies were provided. Finally, several applications, mostly from pharmaceutical industries, illustrate the potential of IEX for the characterization of charge variants of various types of biopharmaceutical products. Copyright © 2015 Elsevier B.V. All rights reserved.

Energy and Entropy as the Fundaments of Theoretical Physics

Directory of Open Access Journals (Sweden)

Pharis E. Williams

2002-05-01

Full Text Available Einstein's article titled, "The Fundaments of Theoretical Physics", from Science, Washington, D.C., May 24, 1940, is presented in its entirety as it is an outstanding presentation of the history and status of the foundations of theoretical physics as it stood in 1940. Further, it provides the background for discussing the new view of the fundaments of theoretical physics provided by the energy and entropy foundation of the Dynamic Theory.

Comparison of information-theoretic to statistical methods for gene-gene interactions in the presence of genetic heterogeneity

Directory of Open Access Journals (Sweden)

Sucheston Lara

2010-09-01

Full Text Available Abstract Background Multifactorial diseases such as cancer and cardiovascular diseases are caused by the complex interplay between genes and environment. The detection of these interactions remains challenging due to computational limitations. Information theoretic approaches use computationally efficient directed search strategies and thus provide a feasible solution to this problem. However, the power of information theoretic methods for interaction analysis has not been systematically evaluated. In this work, we compare power and Type I error of an information-theoretic approach to existing interaction analysis methods. Methods The k-way interaction information (KWII metric for identifying variable combinations involved in gene-gene interactions (GGI was assessed using several simulated data sets under models of genetic heterogeneity driven by susceptibility increasing loci with varying allele frequency, penetrance values and heritability. The power and proportion of false positives of the KWII was compared to multifactor dimensionality reduction (MDR, restricted partitioning method (RPM and logistic regression. Results The power of the KWII was considerably greater than MDR on all six simulation models examined. For a given disease prevalence at high values of heritability, the power of both RPM and KWII was greater than 95%. For models with low heritability and/or genetic heterogeneity, the power of the KWII was consistently greater than RPM; the improvements in power for the KWII over RPM ranged from 4.7% to 14.2% at for α = 0.001 in the three models at the lowest heritability values examined. KWII performed similar to logistic regression. Conclusions Information theoretic models are flexible and have excellent power to detect GGI under a variety of conditions that characterize complex diseases.

NMR relaxation induced by iron oxide particles: testing theoretical models.

Science.gov (United States)

Gossuin, Y; Orlando, T; Basini, M; Henrard, D; Lascialfari, A; Mattea, C; Stapf, S; Vuong, Q L

2016-04-15

Superparamagnetic iron oxide particles find their main application as contrast agents for cellular and molecular magnetic resonance imaging. The contrast they bring is due to the shortening of the transverse relaxation time T 2 of water protons. In order to understand their influence on proton relaxation, different theoretical relaxation models have been developed, each of them presenting a certain validity domain, which depends on the particle characteristics and proton dynamics. The validation of these models is crucial since they allow for predicting the ideal particle characteristics for obtaining the best contrast but also because the fitting of T 1 experimental data by the theory constitutes an interesting tool for the characterization of the nanoparticles. In this work, T 2 of suspensions of iron oxide particles in different solvents and at different temperatures, corresponding to different proton diffusion properties, were measured and were compared to the three main theoretical models (the motional averaging regime, the static dephasing regime, and the partial refocusing model) with good qualitative agreement. However, a real quantitative agreement was not observed, probably because of the complexity of these nanoparticulate systems. The Roch theory, developed in the motional averaging regime (MAR), was also successfully used to fit T 1 nuclear magnetic relaxation dispersion (NMRD) profiles, even outside the MAR validity range, and provided a good estimate of the particle size. On the other hand, the simultaneous fitting of T 1 and T 2 NMRD profiles by the theory was impossible, and this occurrence constitutes a clear limitation of the Roch model. Finally, the theory was shown to satisfactorily fit the deuterium T 1 NMRD profile of superparamagnetic particle suspensions in heavy water.

Theoretical issues in Spheromak research

International Nuclear Information System (INIS)

Cohen, R. H.; Hooper, E.B.; LoDestro, L.L.; Mattor, N.; Pearlstein, L.D.; Ryutov, D.D.

1997-01-01

This report summarizes the state of theoretical knowledge of several physics issues important to the spheromak. It was prepared as part of the preparation for the Sustained Spheromak Physics Experiment (SSPX), which addresses these goals: energy confinement and the physics which determines it; the physics of transition from a short-pulsed experiment, in which the equilibrium and stability are determined by a conducting wall (''''flux conserver'''') to one in which the equilibrium is supported by external coils. Physics is examined in this report in four important areas. The status of present theoretical understanding is reviewed, physics which needs to be addressed more fully is identified, and tools which are available or require more development are described. Specifically, the topics include: MHD equilibrium and design, review of MHD stability, spheromak dynamo, and edge plasma in spheromaks

Theoretical Provision of Tax Transformation

Directory of Open Access Journals (Sweden)

Feofanova Iryna V.

2016-05-01

Full Text Available The article is aimed at defining the questions, giving answers to which is necessary for scientific substantiation of the tax transformation in Ukraine. The article analyzes the structural-logical relationships of the theories, providing substantiation of tax systems and transformation of them. Various views on the level of both the tax burden and the distribution of the tax burden between big and small business have been systematized. The issues that require theoretical substantiation when choosing a model of tax system have been identified. It is determined that shares of both indirect and direct taxes and their rates can be substantiated by calculations on the basis of statistical data. The results of the presented research can be used to develop the algorithm for theoretical substantiation of tax transformation

THEORETICAL PRESSUPOSITIONS OF EDUCATION: SOME HISTORICAL REFLECTIONS

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Rodrigo Regert

2017-09-01

Full Text Available Education has always been a much discussed theme and continues to be so. Based on this idea, the goal of this article is to discuss the theoretical pressupositions of education, beginning with the idea itself of human intellectual development and passing through the Ancient, Medieval, Modern and Contemporary Ages. It is important to point out that the article does not have the intention of covering the whole of this theme, nor even all of the theoretical pressupositions, which would be impossible. But it intends to begin or at least continue this discussion. For this the research made use of the descriptive method and its technical procedures took place in a bibliographic way. We conclude that it is important to discuss the theoretical pressupositions of education in history since, without this, it is not even possible to understand current education.

Theoretical approaches to elections defining

Directory of Open Access Journals (Sweden)

Natalya V. Lebedeva

2011-01-01

Full Text Available Theoretical approaches to elections defining develop the nature, essence and content of elections, help to determine their place and a role as one of the major national law institutions in democratic system.

Algebraic Specifications, Higher-order Types and Set-theoretic Models

DEFF Research Database (Denmark)

Kirchner, Hélène; Mosses, Peter David

2001-01-01

, and power-sets. This paper presents a simple framework for algebraic specifications with higher-order types and set-theoretic models. It may be regarded as the basis for a Horn-clause approximation to the Z framework, and has the advantage of being amenable to prototyping and automated reasoning. Standard......In most algebraic  specification frameworks, the type system is restricted to sorts, subsorts, and first-order function types. This is in marked contrast to the so-called model-oriented frameworks, which provide higer-order types, interpreted set-theoretically as Cartesian products, function spaces...... set-theoretic models are considered, and conditions are given for the existence of initial reduct's of such models. Algebraic specifications for various set-theoretic concepts are considered....

Theoretical physics. Quantum mechanics

International Nuclear Information System (INIS)

Rebhan, Eckhard

2008-01-01

From the first in two comprehensive volumes appeared Theoretical Physics of the author by this after Mechanics and Electrodynamics also Quantum mechanics appears as thinner single volume. First the illustrative approach via wave mechanics is reproduced. The more abstract Hilbert-space formulation introduces the author later by postulates, which are because of the preceding wave mechanics sufficiently plausible. All concepts of quantum mechanics, which contradict often to the intuitive understanding formed by macroscopic experiences, are extensively discussed and made by means of many examples as well as problems - in the largest part provided with solutions - understandable. To the interpretation of quantum mechanics an extensive special chapter is dedicated. this book arose from courses on theoretical physics, which the author has held at the Heinrich-Heine University in Duesseldorf, and was in numerous repetitions fitted to the requirement of the studyings. it is so designed that it is also after the study suited as reference book or for the renewing. All problems are very thoroughly and such extensively studied that each step is separately reproducible. About motivation and good understandability is cared much

Mathematical and theoretical neuroscience cell, network and data analysis

CERN Document Server

Nieus, Thierry

2017-01-01

This volume gathers contributions from theoretical, experimental and computational researchers who are working on various topics in theoretical/computational/mathematical neuroscience. The focus is on mathematical modeling, analytical and numerical topics, and statistical analysis in neuroscience with applications. The following subjects are considered: mathematical modelling in Neuroscience, analytical  and numerical topics;  statistical analysis in Neuroscience; Neural Networks; Theoretical Neuroscience. The book is addressed to researchers involved in mathematical models applied to neuroscience.

Gregory S. Ezra a festschrift from theoretical chemistry accounts

CERN Document Server

Keshavamurthy, Srihari

2015-01-01

In this Festschrift dedicated to the 60th birthday of Gregory S. Ezra, selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry and will especially benefit those research groups and libraries with limited access to the journal.

A theoretical perspective on road safety communication campaigns.

Science.gov (United States)

Elvik, Rune

2016-12-01

This paper proposes a theoretical perspective on road safety communication campaigns, which may help in identifying the conditions under which such campaigns can be effective. The paper proposes that, from a theoretical point of view, it is reasonable to assume that road user behaviour is, by and large, subjectively rational. This means that road users are assumed to behave the way they think is best. If this assumption is accepted, the best theoretical prediction is that road safety campaigns consisting of persuasive messages only will have no effect on road user behaviour and accordingly no effect on accidents. This theoretical prediction is not supported by meta-analyses of studies that have evaluated the effects of road safety communication campaigns. These analyses conclude that, on the average, such campaigns are associated with an accident reduction. The paper discusses whether this finding can be explained theoretically. The discussion relies on the distinction made by many modern theorists between bounded and perfect rationality. Road user behaviour is characterised by bounded rationality. Hence, if road users can gain insight into the bounds of their rationality, so that they see advantages to themselves of changing behaviour, they are likely to do so. It is, however, largely unknown whether such a mechanism explains why some road safety communication campaigns have been found to be more effective than others. Copyright © 2015 Elsevier Ltd. All rights reserved.

Theoretical prediction of thermal conductivity for thermal protection systems

International Nuclear Information System (INIS)

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

2012-01-01

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

A Simple theoretical model for 63Ni betavoltaic battery

International Nuclear Information System (INIS)

ZUO, Guoping; ZHOU, Jianliang; KE, Guotu

2013-01-01

A numerical simulation of the energy deposition distribution in semiconductors is performed for 63 Ni beta particles. Results show that the energy deposition distribution exhibits an approximate exponential decay law. A simple theoretical model is developed for 63 Ni betavoltaic battery based on the distribution characteristics. The correctness of the model is validated by two literature experiments. Results show that the theoretical short-circuit current agrees well with the experimental results, and the open-circuit voltage deviates from the experimental results in terms of the influence of the PN junction defects and the simplification of the source. The theoretical model can be applied to 63 Ni and 147 Pm betavoltaic batteries. - Highlights: • The energy deposition distribution is found following an approximate exponential decay law when beta particles emitted from 63 Ni pass through a semiconductor. • A simple theoretical model for 63 Ni betavoltaic battery is constructed based on the exponential decay law. • Theoretical model can be applied to the betavoltaic batteries which radioactive source has a similar energy spectrum with 63 Ni, such as 147 Pm

UNCERTAINTY IN NEOCLASSICAL AND KEYNESIAN THEORETICAL APPROACHES: A BEHAVIOURAL PERSPECTIVE

Directory of Open Access Journals (Sweden)

Sinziana BALTATESCU

2015-11-01

Full Text Available The ”mainstream” neoclassical assumptions about human economic behavior are currently challenged by both behavioural researches on human behaviour and other theoretical approaches which, in the context of the recent economic and financial crisis find arguments to reinforce their theoretical statements. The neoclassical “perfect rationality” assumption is most criticized and provokes the mainstream theoretical approach to efforts of revisiting the theoretical framework in order to re-state the economic models validity. Uncertainty seems, in this context, to be the concept that allows other theoretical approaches to take into consideration a more realistic individual from the psychological perspective. This paper is trying to present a comparison between the neoclassical and Keynesian approach of the uncertainty, considering the behavioural arguments and challenges addressed to the mainstream theory.

The second physicist on the history of theoretical physics in germany

CERN Document Server

Jungnickel, Christa

2017-01-01

This book explores the rise of theoretical physics in 19th century Germany. The authors show how the junior second physicist in German universities over time became the theoretical physicist, of equal standing to the experimental physicist. Gustav Kirchhoff, Hermann von Helmholtz, and Max Planck are among the great German theoretical physicists whose work and career are examined in this book. Physics was then the only natural science in which theoretical work developed into a major teaching and research specialty in its own right. Readers will discover how German physicists arrived at a well-defined field of theoretical physics with well understood and generally accepted goals and needs. The authors explain the nature of the work of theoretical physics with many examples, taking care always to locate the research within the workplace. The book is a revised and shortened version of Intellectual Mastery of Nature: Theoretical Physics from Ohm to Einstein, a two-volume work by the same authors. This new edition ...

Assessing a Theoretical Model on EFL College Students

Science.gov (United States)

Chang, Yu-Ping

2011-01-01

This study aimed to (1) integrate relevant language learning models and theories, (2) construct a theoretical model of college students' English learning performance, and (3) assess the model fit between empirically observed data and the theoretical model proposed by the researchers of this study. Subjects of this study were 1,129 Taiwanese EFL…

Theoretical models of DNA flexibility

Czech Academy of Sciences Publication Activity Database

Dršata, Tomáš; Lankaš, Filip

2013-01-01

Roč. 3, č. 4 (2013), s. 355-363 ISSN 1759-0876 Institutional support: RVO:61388963 Keywords : molecular dynamics simulations * base pair level * indirect readout Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 9.041, year: 2013

Theoretical tools for B physics

International Nuclear Information System (INIS)

Mannel, T.

2006-01-01

In this talk I try to give an overview over the theoretical tools used to compute observables in B physics. The main focus is the developments in the 1/m Expansion in semileptonic and nonleptonic decays. (author)

Full Waveform Inversion for Reservoir Characterization - A Synthetic Study

KAUST Repository

Zabihi Naeini, E.

2017-05-26

Most current reservoir-characterization workflows are based on classic amplitude-variation-with-offset (AVO) inversion techniques. Although these methods have generally served us well over the years, here we examine full-waveform inversion (FWI) as an alternative tool for higher-resolution reservoir characterization. An important step in developing reservoir-oriented FWI is the implementation of facies-based rock physics constraints adapted from the classic methods. We show that such constraints can be incorporated into FWI by adding appropriately designed regularization terms to the objective function. The advantages of the proposed algorithm are demonstrated on both isotropic and VTI (transversely isotropic with a vertical symmetry axis) models with pronounced lateral and vertical heterogeneity. The inversion results are explained using the theoretical radiation patterns produced by perturbations in the medium parameters.

Theoretical characterization of the spatial resolution intra-operative probes; Caracterizacion teorica de la resolucion espacial de sondas intraoperatorias

Energy Technology Data Exchange (ETDEWEB)

Agramunt Chaler, S.; Jurado Bruggeman, D.; Munoz Montplet, C.

2013-07-01

This work intends to check that the characterization of the spatial profiles obtained by a an intraoperative probe in the presence of a point source is possible enough making use only of the parameters down time sensitivity and opening of the collimator. (Author)

Computability, complexity, and languages fundamentals of theoretical computer science

CERN Document Server

Davis, Martin D; Rheinboldt, Werner

1983-01-01

Computability, Complexity, and Languages: Fundamentals of Theoretical Computer Science provides an introduction to the various aspects of theoretical computer science. Theoretical computer science is the mathematical study of models of computation. This text is composed of five parts encompassing 17 chapters, and begins with an introduction to the use of proofs in mathematics and the development of computability theory in the context of an extremely simple abstract programming language. The succeeding parts demonstrate the performance of abstract programming language using a macro expa

22nd International Congress of Theoretical and Applied Mechanics

CERN Document Server

Finn, Matthew

2013-01-01

The 22nd International Congress of Theoretical and Applied Mechanics (ICTAM) of the International Union of Theoretical and Applied Mechanics was hosted by the Australasian mechanics community in the city of Adelaide during the last week of August 2008. Over 1200 delegates met to discuss the latest development in the fields of theoretical and applied mechanics. This volume records the events of the congress and contains selected papers from the sectional lectures and invited lectures presented at the congresses six mini-symposia.

Characterization of a dielectric barrier plasma gun discharging at atmospheric pressure

International Nuclear Information System (INIS)

Zhang Guangqiu; Ge Yuanjing; Zhang Yuefei; Chen Guangliang

2004-01-01

The authors develop a plasma gun based on dielectric barrier discharge and working at atmospheric pressure. A theoretical model to predict the gun discharge voltage is built, which is in agreement with the experimental results. After investigating the characterization of discharging gun and utilizing it for polymerization, authors find that the gun can be used as a source to generate a stable uniform plasma for different plasma-processing technologies. (author)

Theoretical chemistry periodicities in chemistry and biology

CERN Document Server

Eyring, Henry

1978-01-01

Theoretical Chemistry: Periodicities in Chemistry and Biology, Volume 4 covers the aspects of theoretical chemistry. The book discusses the stably rotating patterns of reaction and diffusion; the chemistry of inorganic systems exhibiting nonmonotonic behavior; and population cycles. The text also describes the mathematical modeling of excitable media in neurobiology and chemistry; oscillating enzyme reactions; and oscillatory properties and excitability of the heart cell membrane. Selected topics from the theory of physico-chemical instabilities are also encompassed. Chemists, mechanical engin

Comments on theoretical foundation of "EM Drive"

Science.gov (United States)

Wu, C.-W.

2018-03-01

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

Theoretical and quantum mechanics fundamentals for chemists

CERN Document Server

Ivanov, Stefan

2006-01-01

Provides the basics of theoretical and quantum mechanics in one place and emphasizes the continuity between themUniquely presented to be used for self-taught courses covering theoretical and quantum mechanicsEach chapter includes a detailed outline, a summary, self-assessment questions for which answers can be found in the textInvaluable for chemistry undergraduate and graduate students, chemists, other non-physical scientists, engineering students of modern techniques and technology, specialists who need a better understanding of quantum mechanics.

Theoretical Principles of Distance Education.

Science.gov (United States)

Keegan, Desmond, Ed.

This book contains the following papers examining the didactic, academic, analytic, philosophical, and technological underpinnings of distance education: "Introduction"; "Quality and Access in Distance Education: Theoretical Considerations" (D. Randy Garrison); "Theory of Transactional Distance" (Michael G. Moore);…

Theoretical Frontiers in Black Holes and Cosmology School

CERN Document Server

Orazi, Emanuele

2016-01-01

These lecture notes are dedicated to the most recent theoretical applications of Black Hole solutions in high-energy physics. The main motivation of this volume is to present the latest black hole backgrounds that are relevant for gauge/gravity correspondence. Leading scientists in the field explain effective techniques for finding singular and cosmological solutions embedded in gauged supergravity, shedding light on underlying properties and symmetries. Starting from a basic level, the mathematical structures underlying black holes and cosmologies are revealed, helping the reader grasp the connection between theoretical approaches and physical observations with insights into possible future developments from both a theoretical and experimental point of view. The topics covered in this volume are based on lectures delivered during the “Theoretical Frontiers in Black Holes and Cosmology” school, held in Natal in June 2015.

41st Vietnam National Conference on Theoretical Physics

International Nuclear Information System (INIS)

2017-01-01

Preface The 41 st Vietnam National Conference on Theoretical Physics (NCTP-41) was held during 1-4 August 2016 in Nha Trang, Vietnam. The NCTP-41 was organized by the Institute of Physics, Vietnam Academy of Science and Technology (IOP-VAST) under the support of the Vietnamese Theoretical Physics Society (VTPS). This meeting belongs to a series of annual theoretical physics conferences that started in 1976. The conference has covered a wide range of theoretical physics topics from 4 major fields: • Particle, nuclear and astro- physics, • Molecular physics, quantum optics and quantum computation, • Condensed matter physics, • Soft matter, biological and interdisciplinary physics. 115 participants have participated in the conference. 2 invited talks, 22 oral and 75 poster contributions were presented. This volume contains selected papers contributed by the participants. Editors of the NCTP-41 Proceedings Trinh Xuan Hoang, Hoang Anh Tuan and Vu Ngoc Tuoc Information about Organizer, Sponsor, Honorary Chair and Chair and also lists of committees and participants are available in the PDF (paper)

Theoretical foundations of learning through simulation.

Science.gov (United States)

Zigmont, Jason J; Kappus, Liana J; Sudikoff, Stephanie N

2011-04-01

Health care simulation is a powerful educational tool to help facilitate learning for clinicians and change their practice to improve patient outcomes and safety. To promote effective life-long learning through simulation, the educator needs to consider individuals, their experiences, and their environments. Effective education of adults through simulation requires a sound understanding of both adult learning theory and experiential learning. This review article provides a framework for developing and facilitating simulation courses, founded upon empiric and theoretic research in adult and experiential learning. Specifically, this article provides a theoretic foundation for using simulation to change practice to improve patient outcomes and safety. Copyright © 2011 Elsevier Inc. All rights reserved.

Theoretical basis of the new particles

International Nuclear Information System (INIS)

Rujula, A.

1977-01-01

The four-quark standard gauge field theory of weak, electromagnetic and strong interactions is reviewed and placed into a historical perspective since as early as 1961. Theoretical predictions of the model are compared to experimental observations available as of the Conference date, charm production in e + e - annihilation being in the spotlight. Virtues and shortcomings of the standard model are discussed. The model is concluded to have been an incredibly successful predictive tool. Some theoretical developments around the standard model are also discussed in view of CP violation in SU(2)xU(1) gauge theories, the Higgs' bosons and superunification of weak, strong and electromagnetic interactions

A theoretical relation between the form factor concept and the fractal description of irregularily shaped particles

International Nuclear Information System (INIS)

Naumann, K.H.; Bunz, H.

1994-04-01

This report describes a theoretical concept that establishes a complete link between the form factor characterization and the fractal description of irregularily shaped particles. Of central importance is the approximate consideration of hydrodynamic interactions between the primary particles within the framework of the Kirkwood-Riseman theory, resulting in a clear distinction between the geometric and the hydrodynamic radius of the agglomerates. Furthermore, special attention is given to the description of the density decay in the outer regions of the particles. Using connectivity arguments it is shown that the case of particles with very low fractal dimension (e.g. chainlike species) requires a specific treatment. (orig./HP) [de

Characterization of the materials for functional application

International Nuclear Information System (INIS)

Duh, J.-G.

1997-01-01

The development of material products with extended performances has been equally pushed by the advancement of analysis techniques. Characterization of materials for functional application will be a challenge for further analytical methodology development. In this lecture, several characterization techniques will be outlined and emphasized with respect to special function applications as follows. 1. Phase analysis, crystallite size and microstrain of chemically synthesized ceramic powders in relation to phase transformation. 2. Microstructural evolution and reliability test in the solder joint of microelectronic package. The growth morphology of the intermetallic compound and its effects on the solder joint reliability will be highlighted and discussed. 3. Mechanical properties of thin films and metallized substrates, including adhesion strength, microhardness, scratch behavior, wear resistance. Special interest will be focused on the indentation-scratch deformation associated with the coating/substrate assembly. Employment of atomic force microscope in the evaluation of nano-tribology will also be probed. 4. Diffusion-related kinetics at interface by means of theoretical modelling and electron microanalysis. (author)

High-throughput theoretical design of lithium battery materials

International Nuclear Information System (INIS)

Ling Shi-Gang; Gao Jian; Xiao Rui-Juan; Chen Li-Quan

2016-01-01

The rapid evolution of high-throughput theoretical design schemes to discover new lithium battery materials is reviewed, including high-capacity cathodes, low-strain cathodes, anodes, solid state electrolytes, and electrolyte additives. With the development of efficient theoretical methods and inexpensive computers, high-throughput theoretical calculations have played an increasingly important role in the discovery of new materials. With the help of automatic simulation flow, many types of materials can be screened, optimized and designed from a structural database according to specific search criteria. In advanced cell technology, new materials for next generation lithium batteries are of great significance to achieve performance, and some representative criteria are: higher energy density, better safety, and faster charge/discharge speed. (topical review)

Theoretical Linguistics And Multilingualism Research

African Journals Online (AJOL)

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Game Theoretic Analysis of Road Traffic Problems in Nigeria ...

African Journals Online (AJOL)

Game Theoretic Analysis of Road Traffic Problems in Nigeria. ... problems in Nigeria are analysed in the context of a social dilemma. Game theoretic models based on the famous ... AJOL African Journals Online. HOW TO USE AJOL.

Near-field visualization of plasmonic lenses: an overall analysis of characterization errors

Directory of Open Access Journals (Sweden)

Jing Wang

2015-10-01

Full Text Available Many factors influence the near-field visualization of plasmonic structures that are based on perforated elliptical slits. Here, characterization errors are experimentally analyzed in detail from both fabrication and measurement points of view. Some issues such as geometrical parameter, probe–sample surface interaction, misalignment, stigmation, and internal stress, have influence on the final near-field probing results. In comparison to the theoretical ideal case of near-field probing of the structures, numerical calculation is carried out on the basis of a finite-difference and time-domain (FDTD algorithm so as to support the error analyses. The analyses performed on the basis of both theoretical calculation and experimental probing can provide a helpful reference for the researchers probing their plasmonic structures and nanophotonic devices.

Theoretical foundations for collaboration engineering

NARCIS (Netherlands)

Kolfschoten, G.L.

2007-01-01

Collaboration is often presented as the solution to numerous problems in business and society. However, collaboration is challenging, and collaboration support is not an off-the-shelf-product. This research offers theoretical foundations for Collaboration Engineering. Collaboration Engineering is an

Synthesis, characterization and evaluation of green catalytic activity of nano Ag–Pt doped silicate

International Nuclear Information System (INIS)

Murugavelu, M.; Karthikeyan, B.

2013-01-01

Highlights: ► Nanosized Ag–Pt loaded SiO 2 was prepared by sol–gel method. ► This catalyst has been characterized by different techniques. ► Catalyst induces the reaction of condensation of indole and aldehyde in lesser time. ► The coupled product is confirmed by spectral and DFT theoretical methods. - Abstract: In order to get materials with enhanced adsorption and organic transformation performance, nanosized Ag–Pt nanoparticles loaded SiO 2 was prepared by sol–gel method. This catalyst has been characterized by Fourier transform infrared (FT-IR) spectra, diffuse reflectance spectra (DRS), fluorescence, high-resolution scanning electron microscopy (HR-SEM), X-ray diffraction (XRD), transmission electron microscopy (TEM) and atomic force microscopy (AFM). Ag–Pt/SiO 2 catalyst induces the reaction of condensation of indole and aldehyde to give bis(indolyl)methanes in striking lesser time under microwave (MW) irradiation and it has been examined with different substituted benzaldehydes. The coupled product is confirmed by FT-IR, 1 H, 13 C NMR and DFT theoretical methods.

Inform: Efficient Information-Theoretic Analysis of Collective Behaviors

Directory of Open Access Journals (Sweden)

Douglas G. Moore

2018-06-01

Full Text Available The study of collective behavior has traditionally relied on a variety of different methodological tools ranging from more theoretical methods such as population or game-theoretic models to empirical ones like Monte Carlo or multi-agent simulations. An approach that is increasingly being explored is the use of information theory as a methodological framework to study the flow of information and the statistical properties of collectives of interacting agents. While a few general purpose toolkits exist, most of the existing software for information theoretic analysis of collective systems is limited in scope. We introduce Inform, an open-source framework for efficient information theoretic analysis that exploits the computational power of a C library while simplifying its use through a variety of wrappers for common higher-level scripting languages. We focus on two such wrappers here: PyInform (Python and rinform (R. Inform and its wrappers are cross-platform and general-purpose. They include classical information-theoretic measures, measures of information dynamics and information-based methods to study the statistical behavior of collective systems, and expose a lower-level API that allow users to construct measures of their own. We describe the architecture of the Inform framework, study its computational efficiency and use it to analyze three different case studies of collective behavior: biochemical information storage in regenerating planaria, nest-site selection in the ant Temnothorax rugatulus, and collective decision making in multi-agent simulations.

Non-contact adhesion to self-affine surfaces: A theoretical model

Energy Technology Data Exchange (ETDEWEB)

Makeev, Maxim A., E-mail: makeev@umich.edu

2013-11-22

Strength of adhesion between materials is known to be strongly influenced by interface irregularities. In this work, I devise a perturbative approach to describe the effect of self-affine roughness on non-contact adhesive interactions. The hierarchy of the obtained analytical solutions is the following. First, analytical formulae are deduced to describe roughness corrections to the van der Waals interaction energies between a hemi-space adherend, bounded by a self-affine surface, and a point-like adherent. Second, the problem of two hemi-spaces, one of which has a planar surface, and the other is bounded by a self-affine surface, is solved analytically. In the latter case, a numerical analysis is performed to delineate the behavior of the roughness corrections as a function of the parameters, characterizing self-affine fractal surface roughness. The problem of two hemi-spaces, both bounded by self-affine fractal surfaces, is also addressed in this work. The model's predictions are compared with previously reported theoretical results and available experimental data.

Guided ion beam and theoretical studies of the bond energy of SmS+

Science.gov (United States)

Armentrout, P. B.; Demireva, Maria; Peterson, Kirk A.

2017-12-01

Previous work has shown that atomic samarium cations react with carbonyl sulfide to form SmS+ + CO in an exothermic and barrierless process. To characterize this reaction further, the bond energy of SmS+ is determined in the present study using guided ion beam tandem mass spectrometry. Reactions of SmS+ with Xe, CO, and O2 are examined. Results for collision-induced dissociation processes with all three molecules along with the endothermicity of the SmS+ + CO → Sm+ + COS exchange reaction are combined to yield D0(Sm+-S) = 3.37 ± 0.20 eV. The CO and O2 reactions also yield a SmSO+ product, with measured endothermicities that indicate D0(SSm+-O) = 3.73 ± 0.16 eV and D0(OSm+-S) = 1.38 ± 0.27 eV. The SmS+ bond energy is compared with theoretical values characterized at several levels of theory, including CCSD(T) complete basis set extrapolations using all-electron basis sets. Multireference configuration interaction calculations with explicit spin-orbit calculations along with composite thermochemistry using the Feller-Peterson-Dixon method and all-electron basis sets were also explored for SmS+, and for comparison, SmO, SmO+, and EuO.

Lightning Talks 2015: Theoretical Division

Energy Technology Data Exchange (ETDEWEB)

Shlachter, Jack S. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

2015-11-25

This document is a compilation of slides from a number of student presentations given to LANL Theoretical Division members. The subjects cover the range of activities of the Division, including plasma physics, environmental issues, materials research, bacterial resistance to antibiotics, and computational methods.

Theoretical Framework for Robustness Evaluation

DEFF Research Database (Denmark)

Sørensen, John Dalsgaard

2011-01-01

This paper presents a theoretical framework for evaluation of robustness of structural systems, incl. bridges and buildings. Typically modern structural design codes require that ‘the consequence of damages to structures should not be disproportional to the causes of the damages’. However, althou...

Tau decays: A theoretical perspective

International Nuclear Information System (INIS)

Marciano, W.J.

1992-11-01

Theoretical predictions for various tau decay rates are reviewed. Effects of electroweak radiative corrections are described. Implications for precision tests of the standard model and ''new physics'' searches are discussed. A perspective on the tau decay puzzle and 1-prong problem is given

Psychological intervention in substance abusing women: A theoretical review

Directory of Open Access Journals (Sweden)

Rosario Ruiz-Olivares

2016-04-01

Full Text Available Drug use remains today one of the health problems of greatest concern to society. According to the most recent state epidemiological data, women's consumption continuously increases, becoming more and more similar to that of men. However, this same trend does not occur in terms of access to treatment, and when women seek treatment, there is a marked difficulty in adherence to treatment as abandoning it is often the case. Such is the importance of meeting the specific needs of substance-abusing women, that it is even highlighted as a priority and an integral element of the latest Action Plan on Drugs 2013-2016 (Plan Nacional Sobre Drogas, 2013a. In this sense, at the empirical level, researchers have started to study the possible differences men and women may present in drug treatment, as well as the development of a gender-specific treatment. The aim of this theoretical review paper is to analyze the elements that characterize drug dependent women, establishing what aspects should be taken into account in the intervention with women from previous research or from on-going research, suggesting its implementation and future research directions.

Levy's zero-one law in game-theoretic probability

OpenAIRE

Shafer, Glenn; Vovk, Vladimir; Takemura, Akimichi

2009-01-01

We prove a game-theoretic version of Levy's zero-one law, and deduce several corollaries from it, including non-stochastic versions of Kolmogorov's zero-one law, the ergodicity of Bernoulli shifts, and a zero-one law for dependent trials. Our secondary goal is to explore the basic definitions of game-theoretic probability theory, with Levy's zero-one law serving a useful role.

Dark matter: Theoretical perspectives

International Nuclear Information System (INIS)

Turner, M.S.

1993-01-01

I both review and make the case for the current theoretical prejudice: a flat Universe whose dominant constituent is nonbaryonic dark matter, emphasizing that this is still a prejudice and not yet fact. The theoretical motivation for nonbaryonic dark matter is discussed in the context of current elementary-particle theory, stressing that: (1) there are no dark matter candidates within the standard model of particle physics; (2) there are several compelling candidates within attractive extensions of the standard model of particle physics; and (3) the motivation for these compelling candidates comes first and foremost from particle physics. The dark-matter problem is now a pressing issue in both cosmology and particle physics, and the detection of particle dark matter would provide evidence for ''new physics.'' The compelling candidates are: a very light axion ( 10 -6 eV--10 -4 eV); a light neutrino (20 eV--90 eV); and a heavy neutralino (10 GeV--2 TeV). The production of these particles in the early Universe and the prospects for their detection are also discussed. I briefly mention more exotic possibilities for the dark matter, including a nonzero cosmological constant, superheavy magnetic monopoles, and decaying neutrinos

Theoretical Studies Of Nucleation Kinetics And Nanodroplet Microstructure

International Nuclear Information System (INIS)

Wilemski, Gerald

2009-01-01

The goals of this project were to (1) explore ways of bridging the gap between fundamental molecular nucleation theories and phenomenological approaches based on thermodynamic reasoning, (2) test and improve binary nucleation theory, and (3) provide the theoretical underpinning for a powerful new experimental technique, small angle neutron scattering (SANS) from nanodroplet aerosols, that can probe the compositional structure of nanodroplets. This report summarizes the accomplishments of this project in realizing these goals. Publications supported by this project fall into three general categories: (1) theoretical work on nucleation theory (2) experiments and modeling of nucleation and condensation in supersonic nozzles, and (3) experimental and theoretical work on nanodroplet structure and neutron scattering. These publications are listed and briefly summarized in this report.

A Theoretical Study of the Outer Layers of Eight Kepler F-stars: The Relevance of Ionization Processes

Science.gov (United States)

Brito, Ana; Lopes, Ilídio

2017-07-01

We have analyzed the theoretical model envelopes of eight Kepler F-stars by computing the phase shift of the acoustic waves, α (ω ), and its related function, β (ω ). The latter is shown to be a powerful probe of the external stellar layers since it is particularly sensitive to the partial ionization zones located in these upper layers. We found that these theoretical envelopes can be organized into two groups, each of which is characterized by a distinct β (ω ) shape that we show to reflect the differences related to the magnitudes of ionization processes. Since β (ω ) can also be determined from the experimental frequencies, we compared our theoretical results with the observable β (ω ). Using the function β (ω ), and with the purpose of quantifying the magnitude of the ionization processes occurring in the outer layers of these stars, we define two indexes, {{Δ }}{β }1 and {{Δ }}{β }2. These indexes allow us to connect the microphysics of the interior of the star with macroscopic observable characteristics. Motivated by the distinct magnetic activity behaviors of F-stars, we studied the relation between the star’s rotation period and these indexes. We found a trend, in the form of a power-law dependence, that favors the idea that ionization is acting as an underlying mechanism, which is crucial for understanding the relation between rotation and magnetism and even observational features such as the Kraft break.

Theoretical Fluid Dynamics

CERN Document Server

Shivamoggi, Bhimsen K

1998-01-01

"Although there are many texts and monographs on fluid dynamics, I do not know of any which is as comprehensive as the present book. It surveys nearly the entire field of classical fluid dynamics in an advanced, compact, and clear manner, and discusses the various conceptual and analytical models of fluid flow." - Foundations of Physics on the first edition. Theoretical Fluid Dynamics functions equally well as a graduate-level text and a professional reference. Steering a middle course between the empiricism of engineering and the abstractions of pure mathematics, the author focuses

Investigation of shear distance in Michelson interferometer-based shearography for mechanical characterization

International Nuclear Information System (INIS)

Lee, Jung-Ryul; Yoon, Dong-Jin; Kim, Jung-Seok; Vautrin, Alain

2008-01-01

Shearography is a growing industrial field in both quantitative mechanical characterization and relatively qualitative non-destructive testing. In shearography, shear distance is the most important parameter to control measurement performances. In this paper, the role of the shear distance is systematically investigated, focusing on the application of full-field mechanical characterization. A modified Michelson interferometer is considered as the shearing device, which is most commonly adopted for mechanical characterization applications because it enables easy and precise shearing and phase shifting. This paper also includes theoretical and experimental investigations of the relationship between shear distance and performance issues such as the immeasurable zone in the target with discontinuity, signal-to-noise ratio, sensitivity and shear distortion. In addition, this study is verified with actual shearographic results and a phase-shifting grid method capable of full-field displacement evaluation in the submicrometer regime

Theoretical Perspectives on the Internationalization of Firms

DEFF Research Database (Denmark)

Rask, Morten; Håkonsson, Dorthe Døjbak; Strandskov, Jesper

2008-01-01

The purpose of this article is to build a coherent framework of the four main theories relating to the internationalization of firms, in order to facilitate better business teaching and research. Yet, theories of the internationalization of firms are broad and rest on different underlying...... assumptions. With the purpose of clarifying the potential for integration of partial theories and fragments in a more logically connected theoretical area, this article offers a meta-theoretical overview of four perspectives within international business economics: Research and its related background, basic...

A Unified Grand Tour of Theoretical Physics

CERN Document Server

Lawrie, Ian D

2002-01-01

A unified account of the principles of theoretical physics, A Unified Grand Tour of Theoretical Physics, Second Edition stresses the inter-relationships between areas that are usually treated as independent. The profound unifying influence of geometrical ideas, the powerful formal similarities between statistical mechanics and quantum field theory, and the ubiquitous role of symmetries in determining the essential structure of physical theories are emphasized throughout.This second edition conducts a grand tour of the fundamental theories that shape our modern understanding of the physical wor

Elements of theoretical mechanics for electronic engineers

CERN Document Server

Bultot, Franz

1965-01-01

Elements of Theoretical Mechanics for Electronic Engineers deals with theoretical mechanics, which is considered one of the fundamental branches of instruction essential to training an engineer. This book discusses the oscillatory motions and their counterparts in electrical circuits and radio, and provides an introduction to differential operators of vector field theory. Other topics covered include systems and functions of vectors; dynamics of a free point; vibrations and waves; and statics. Worked examples and many notes on the application of most sections of the theories to electrical deve

Gas phase chemistry of N-benzylbenzamides with silver(I) cations: characterization of benzylsilver cation.

Science.gov (United States)

Sun, Hezhi; Jin, Zhe; Quan, Hong; Sun, Cuirong; Pan, Yuanjiang

2015-03-07

The benzylsilver cation which emerges from the collisional dissociation of silver(I)-N-benzylbenzamide complexes was characterized by deuterium-labeling experiments, theoretical calculations, breakdown curves and substituent effects. The nucleophilic attack of the carbonyl oxygen on an α-hydrogen results in the generation of the benzylsilver cation, which is competitive to the AgH loss with the α-hydrogen.

Adhesion strength of Ni film on Ti substrate characterized by three-point bend test, peel test and theoretic calculation

International Nuclear Information System (INIS)

Ren, F.Z.; Liu, P.; Jia, S.G.; Tian, B.H.; Su, J.H.

2006-01-01

Electroplating was employed to fabricate the Ni film on the Ti substrate. Adhesion strength of Ni film on Ti substrate was determined using the three-point bend technique that was proposed in standard mechanics test. The experimental results demonstrate that the interface fracture energies obviously increase with the roughness of Ti substrates, and are independence with the thickness of Ni films. Moreover, the adhesion strength of Ni film on Ti substrate was also measured by peel test, and was evaluated by Miedema model of experiential electron theory. The intrinsic interface fracture energy measured by three-point bend test is reasonable agreement with that obtained by theoretical calculation of Miedema model, and is roughly comparable to that by peel test

Using the phase shift to asymptotically characterize the dipolar mixed modes in post-main-sequence stars

DEFF Research Database (Denmark)

Jiang, C.; Christensen-Dalsgaard, J.; Cunha, M.

2018-01-01

from the eigenvalue condition for mixed modes as a tool to characterize dipolar mixed modes from the theoretical as well as the practical point of view. Unlike the coupling strength, whose variation in a given star is very small over the relevant frequency range, the phase shifts vary significantly...

Nanostructure characterization of beta-sheet crystals in silk under various temperatures

Directory of Open Access Journals (Sweden)

Zhang Yan

2014-01-01

Full Text Available This paper studies the nanostructure characterizations of β-sheet in silk fiber with different reaction temperatures. A molecular dynamic model is developed and simulated by Gromacs software packages. The results reveal the change rules of the number of hydrogen bonds in β-sheet under different temperatures. The best reaction temperature for the β-sheet crystals is also found. This work provides theoretical basis for the designing of materials based on silk.

Characterizing Social Interaction in Tobacco-Oriented Social Networks: An Empirical Analysis

OpenAIRE

Liang, Yunji; Zheng, Xiaolong; Zeng, Daniel Dajun; Zhou, Xingshe; Leischow, Scott James; Chung, Wingyan

2015-01-01

Social media is becoming a new battlefield for tobacco ?wars?. Evaluating the current situation is very crucial for the advocacy of tobacco control in the age of social media. To reveal the impact of tobacco-related user-generated content, this paper characterizes user interaction and social influence utilizing social network analysis and information theoretic approaches. Our empirical studies demonstrate that the exploding pro-tobacco content has long-lasting effects with more active users a...

The need for international nursing diagnosis research and a theoretical framework.

Science.gov (United States)

Lunney, Margaret

2008-01-01

To describe the need for nursing diagnosis research and a theoretical framework for such research. A linguistics theory served as the foundation for the theoretical framework. Reasons for additional nursing diagnosis research are: (a) file names are needed for implementation of electronic health records, (b) international consensus is needed for an international classification, and (c) continuous changes occur in clinical practice. A theoretical framework used by the author is explained. Theoretical frameworks provide support for nursing diagnosis research. Linguistics theory served as an appropriate exemplar theory to support nursing research. Additional nursing diagnosis studies based upon a theoretical framework are needed and linguistics theory can provide an appropriate structure for this research.

Theoretical high energy physics

International Nuclear Information System (INIS)

Lee, T.D.

1990-05-01

This report discusses progress on theoretical high energy physics at Columbia University in New York City. Some of the topics covered are: Chern-Simons gauge field theories; dynamical fermion QCD calculations; lattice gauge theory; the standard model of weak and electromagnetic interactions; Boson-fermion model of cuprate superconductors; S-channel theory of superconductivity and axial anomaly and its relation to spin in the parton model

Interactive 3D visualization for theoretical virtual observatories

Science.gov (United States)

Dykes, T.; Hassan, A.; Gheller, C.; Croton, D.; Krokos, M.

2018-06-01

Virtual observatories (VOs) are online hubs of scientific knowledge. They encompass a collection of platforms dedicated to the storage and dissemination of astronomical data, from simple data archives to e-research platforms offering advanced tools for data exploration and analysis. Whilst the more mature platforms within VOs primarily serve the observational community, there are also services fulfilling a similar role for theoretical data. Scientific visualization can be an effective tool for analysis and exploration of data sets made accessible through web platforms for theoretical data, which often contain spatial dimensions and properties inherently suitable for visualization via e.g. mock imaging in 2D or volume rendering in 3D. We analyse the current state of 3D visualization for big theoretical astronomical data sets through scientific web portals and virtual observatory services. We discuss some of the challenges for interactive 3D visualization and how it can augment the workflow of users in a virtual observatory context. Finally we showcase a lightweight client-server visualization tool for particle-based data sets, allowing quantitative visualization via data filtering, highlighting two example use cases within the Theoretical Astrophysical Observatory.

Experimental and theoretical study of magnetohydrodynamic ship models.

Science.gov (United States)

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

2017-01-01

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

Experimental and theoretical study of magnetohydrodynamic ship models.

Directory of Open Access Journals (Sweden)

David Cébron

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

Interactive 3D Visualization for Theoretical Virtual Observatories

Science.gov (United States)

Dykes, Tim; Hassan, A.; Gheller, C.; Croton, D.; Krokos, M.

2018-04-01

Virtual Observatories (VOs) are online hubs of scientific knowledge. They encompass a collection of platforms dedicated to the storage and dissemination of astronomical data, from simple data archives to e-research platforms offering advanced tools for data exploration and analysis. Whilst the more mature platforms within VOs primarily serve the observational community, there are also services fulfilling a similar role for theoretical data. Scientific visualization can be an effective tool for analysis and exploration of datasets made accessible through web platforms for theoretical data, which often contain spatial dimensions and properties inherently suitable for visualization via e.g. mock imaging in 2d or volume rendering in 3d. We analyze the current state of 3d visualization for big theoretical astronomical datasets through scientific web portals and virtual observatory services. We discuss some of the challenges for interactive 3d visualization and how it can augment the workflow of users in a virtual observatory context. Finally we showcase a lightweight client-server visualization tool for particle-based datasets allowing quantitative visualization via data filtering, highlighting two example use cases within the Theoretical Astrophysical Observatory.

Theoretical Approaches to Political Communication.

Science.gov (United States)

Chesebro, James W.

Political communication appears to be emerging as a theoretical and methodological academic area of research within both speech-communication and political science. Five complimentary approaches to political science (Machiavellian, iconic, ritualistic, confirmational, and dramatistic) may be viewed as a series of variations which emphasize the…

Characterization of polarization-independent phase modulation method for practical plug and play quantum cryptography

International Nuclear Information System (INIS)

Kwon, Osung; Lee, Min-Soo; Woo, Min Ki; Park, Byung Kwon; Kim, Il Young; Kim, Yong-Su; Han, Sang-Wook; Moon, Sung

2015-01-01

We characterized a polarization-independent phase modulation method, called double phase modulation, for a practical plug and play quantum key distribution (QKD) system. Following investigation of theoretical backgrounds, we applied the method to the practical QKD system and characterized the performance through comparing single phase modulation (SPM) and double phase modulation. Consequently, we obtained repeatable and accurate phase modulation confirmed by high visibility single photon interference even for input signals with arbitrary polarization. Further, the results show that only 80% of the bias voltage required in the case of single phase modulation is needed to obtain the target amount of phase modulation. (paper)

Trajectories on the path to reciprocity-A theoretical framework for collaborating with socioeconomically disadvantaged communities.

Science.gov (United States)

Minas, Maria; Ribeiro, Maria Teresa; Anglin, James P

2018-01-01

The importance of cultivating connection to enhance individual, relational and collective well-being is gaining attention in the current literature on building community. Although these goals are being increasingly considered, the concept of reciprocity has been less prominent than may be warranted in the field of psychology. This article presents a theoretical framework on the dynamics of reciprocity which resulted from grounded theory (GT) research involving 2 complementary studies. The first study involved 22 participants from different socioeconomic backgrounds engaged in "reflecting-team with appreciative audiences" sessions (Madsen, 2007) in Portugal. The second study involved participant observation of 15 community programs recognized as good-practices in collaboration with socioeconomically disadvantaged participants, at national and international levels, across 9 countries. The theoretical framework emphasizes the centrality of building reciprocity for the development of individuals, families, communities, and programs. It integrates the trajectories of reciprocity; quadrants reflecting the standpoints assumed according to socioeconomic and cultural positions; basic social-psychological processes inherent to the process of building reciprocity; and characterizes different types of programs. The resulting framework is analyzed in relation to prior literature for a broader understanding of synergies and challenges, and the article concludes by suggesting implications for further research and practice. (PsycINFO Database Record (c) 2018 APA, all rights reserved).

Organic compounds containing methoxy and cyanoacrylic acid: Synthesis, characterization, crystal structures, and theoretical studies

Energy Technology Data Exchange (ETDEWEB)

Khalaji, A. D., E-mail: alidkhalaji@yahoo.com [Golestan University, Department of Chemistry, Faculty of Science (Iran, Islamic Republic of); Maddahi, E. [Iran University of Science & Technology, Ms.C Educated, Department of Chemistry (Iran, Islamic Republic of); Dusek, M.; Fejfarova, K. [Institute of Physics of the ASCR, v.v.i. (Czech Republic); Chow, T. J. [Academia Sinica, Institute of Chemistry (China)

2015-12-15

Metal-free organic compounds 24-SC ((E)-2-cyano-3-(2,4-dimethoxyphenyl)acrylic acid) and 34-SC ((E)-2-cyano-3-(3,4-dimethoxyphenyl)acrylic acid), containing methoxy groups as a donor and the acrylic acid as an acceptor were synthesized and characterized by CHN, FT-IR, UV-Vis, {sup 1}H-NMR and single crystal X-ray diffraction and used as photosensitizers for the application of dye-sensitized solar cells (DSSC). The sensitizing characteristics of them were evaluated. Both compounds contain the natural molecule, its anionic form and the piperidinium cation and they differ by number of these molecules in the asymmetric unit. To get further insight into the effect of molecular structure on the performance of DSSC, their geometry and energies of HOMO and LUMO were optimized by density functional theory calculation at the B3LYP/6-31G(d) level with Gaussian 03. Overall conversion efficiencies of 0.78 under full sunlight irradiation are obtained for DSSCs based on the new metal-free organic dyes 24-SC and 34-SC.

The national conference on theoretical physics. Abstracts

International Nuclear Information System (INIS)

Grecu, Dan; Visinescu, Anca;

2002-01-01

The first edition of the National Conference on Theoretical Physics held on September 13-16, 2002 in Bucharest, Romania was organized by the Theoretical Physics Department of the Horia Hulubei National Institute of Physics and Nuclear Engineering in cooperation with the Physics Department of the University of Bucharest . There were presented 51 communications grouped in five sections as follows: 1. Quantum Field Theory, Elementary Particles, Gravitation; 2. Atomic, Molecular and Nuclear Theory, Astrophysics; 3. Condensed Matter Theory, Statistical Physics; 4. Computational and Mathematical Physics, Nonlinear Phenomena; 5. Interdisciplinary Fields

A Theoretical Framework for Ecological Interface Design

DEFF Research Database (Denmark)

Vicente, Kim J.; Rasmussen, Jens

1988-01-01

A theoretical framework for designing interfaces for complex systems is de-scribed. The framework, called ecological interface design (EID), suggests a set of principles for designing interfaces in a way that supports the funda-mental properties of human cognition. The basis of EID is the skills...... of the task require. The EID approach extends the concept of direct manipulation inter-faces by taking into account the added complications introduced by complex systems. In this paper, we describe the development of the framework, its theoretical foundations, and examples of its application to various work...

Theoretical models for recombination in expanding gas

International Nuclear Information System (INIS)

Avron, Y.; Kahane, S.

1978-09-01

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

Detailed Characterization of a Nanosecond-Lived Excited State: X-ray and Theoretical Investigation of the Quintet State in Photoexcited [Fe(terpy)(2)](2+)

DEFF Research Database (Denmark)

Vanko, Gyoergy; Bordage, Amelie; Pápai, Mátyás Imre

2015-01-01

Theoretical predictions show that depending on the populations of the Fe 3d(xy), 3d(xz), and 3d(yz) orbitals two possible quintet states can exist for the high-spin state of the photoswitchable model system [Fe(terpy)(2)](2+). The differences in the structure and molecular properties of these B-5...

A theoretical approach to artificial intelligence systems in medicine.

Science.gov (United States)

Spyropoulos, B; Papagounos, G

1995-10-01

The various theoretical models of disease, the nosology which is accepted by the medical community and the prevalent logic of diagnosis determine both the medical approach as well as the development of the relevant technology including the structure and function of the A.I. systems involved. A.I. systems in medicine, in addition to the specific parameters which enable them to reach a diagnostic and/or therapeutic proposal, entail implicitly theoretical assumptions and socio-cultural attitudes which prejudice the orientation and the final outcome of the procedure. The various models -causal, probabilistic, case-based etc. -are critically examined and their ethical and methodological limitations are brought to light. The lack of a self-consistent theoretical framework in medicine, the multi-faceted character of the human organism as well as the non-explicit nature of the theoretical assumptions involved in A.I. systems restrict them to the role of decision supporting "instruments" rather than regarding them as decision making "devices". This supporting role and, especially, the important function which A.I. systems should have in the structure, the methods and the content of medical education underscore the need of further research in the theoretical aspects and the actual development of such systems.

Experimental characterization of the hydro-mechanical behaviour of Meuse/Haute-Marne argilites

International Nuclear Information System (INIS)

Escoffier, S.

2002-04-01

Within the framework of a feasibility study of underground radioactive waste repository the experimental characterization of the coupled behavior of the host layer is of first importance. This work concerns the experimental characterization in laboratory of the poro-elastic behavior of argillite which constitutes the host layer of the future underground laboratory of ANDRA located at the limit of the Meuse/Haute-Marne. The theoretical approach is the Mechanics of Porous Media defined by Coussy [1991] which has the advantage of providing a formulation of the behavior laws using measurable parameters in laboratory. The difficulties or the feasibility of the characterization tests of these rocks coupled behavior are related to their very low permeability which requires an adaptation of the experimental devices initially used on more permeable rocks. Initially a synthesis on the knowledge of the poro-elastic parameters of Meuse/Haute-Marne argillite is given. Thereafter a first approach of the use of the studies of sensitivity as tools of decision-making aid is proposed. The experimental difficulties encountered by the various experimenters are illustrated by the diversity of the experimental choices, the test duration or by the results disparity. Because of economic, political and ecological stake, the studies of sensitivity could make it possible to direct the experimental efforts by giving indications on the dominating parameters in the coupled behavior of a rock. In the second time after the presentation of the test results of physical characterization 3 types of tests are described: permeability test (pulse test), determination of Biot coefficient under odometric loading and isotropic drained test. The complexity of these tests is related to the attack of the experimental limits. They are presented in detail: theoretical recalls, experimental set up, experimental protocol, unfolding and test results. (author)

Spiral waves characterization: Implications for an automated cardiodynamic tissue characterization.

Science.gov (United States)

Alagoz, Celal; Cohen, Andrew R; Frisch, Daniel R; Tunç, Birkan; Phatharodom, Saran; Guez, Allon

2018-07-01

Spiral waves are phenomena observed in cardiac tissue especially during fibrillatory activities. Spiral waves are revealed through in-vivo and in-vitro studies using high density mapping that requires special experimental setup. Also, in-silico spiral wave analysis and classification is performed using membrane potentials from entire tissue. In this study, we report a characterization approach that identifies spiral wave behaviors using intracardiac electrogram (EGM) readings obtained with commonly used multipolar diagnostic catheters that perform localized but high-resolution readings. Specifically, the algorithm is designed to distinguish between stationary, meandering, and break-up rotors. The clustering and classification algorithms are tested on simulated data produced using a phenomenological 2D model of cardiac propagation. For EGM measurements, unipolar-bipolar EGM readings from various locations on tissue using two catheter types are modeled. The distance measure between spiral behaviors are assessed using normalized compression distance (NCD), an information theoretical distance. NCD is a universal metric in the sense it is solely based on compressibility of dataset and not requiring feature extraction. We also introduce normalized FFT distance (NFFTD) where compressibility is replaced with a FFT parameter. Overall, outstanding clustering performance was achieved across varying EGM reading configurations. We found that effectiveness in distinguishing was superior in case of NCD than NFFTD. We demonstrated that distinct spiral activity identification on a behaviorally heterogeneous tissue is also possible. This report demonstrates a theoretical validation of clustering and classification approaches that provide an automated mapping from EGM signals to assessment of spiral wave behaviors and hence offers a potential mapping and analysis framework for cardiac tissue wavefront propagation patterns. Copyright © 2018 Elsevier B.V. All rights reserved.

Effects of aerosol polydispersity on theoretical calculations of unattached fractions of radon progeny

International Nuclear Information System (INIS)

Bandi, F.; Khan, A.; Phillips, C.R.

1987-01-01

Theoretical calculations of unattached fractions of radon progeny require prediction of an attachment coefficient. Average attachment coefficients for aerosols of various count median diameters, CMD, and geometric standard deviations, σ/sub g/, are calculated using four different theories. These theories are: (1) the kinetic theory, (2) the diffusion theory, (3) the hybrid theory and (4) the kinetic-diffusion theory. Comparisons of the various calculated attachment coefficients are made and the implications of using either the kinetic or the diffusion theory to calculate unattached fractions for aerosols of various CMD and σg are discussed. Significant errors may arise in use of either the kinetic theory or the diffusion theory. Large and unacceptable errors arise in calculating unattached fractions of a polydisperse aerosol by characterizing the aerosol as monodisperse. Unattached fractions of RaA are calculated for two mine aerosols and a room aerosol

Tutorial - applying extreme value theory to characterize food-processing systems

DEFF Research Database (Denmark)

Skou, Peter Bæk; Holroyd, Stephen E.; van der Berg, Franciscus Winfried J

2017-01-01

This tutorial presents extreme value theory (EVT) as an analytical tool in process characterization and shows its potential to describe production performance, eg, across different factories, via reliable estimates of the frequency and scale of extreme events. Two alternative EVT methods...... are discussed: point over threshold and block maxima. We illustrate the theoretical framework for EVT by process data from two different examples from the food-processing industry. Finally, we discuss limitations, decisions, and possibilities when applying EVT for process data....

A course in theoretical physics

CERN Document Server

Shepherd, P J

2013-01-01

This book is a comprehensive account of five extended modules covering the key branches of twentieth-century theoretical physics, taught by the author over a period of three decades to students on bachelor and master university degree courses in both physics and theoretical physics. The modules cover nonrelativistic quantum mechanics, thermal and statistical physics, many-body theory, classical field theory (including special relativity and electromagnetism), and, finally, relativistic quantum mechanics and gauge theories of quark and lepton interactions, all presented in a single, self-contained volume. In a number of universities, much of the material covered (for example, on Einstein’s general theory of relativity, on the BCS theory of superconductivity, and on the Standard Model, including the theory underlying the prediction of the Higgs boson) is taught in postgraduate courses to beginning PhD students. A distinctive feature of the book is that full, step-by-step mathematical proofs of all essentia...

Research in theoretical nuclear physics

International Nuclear Information System (INIS)

Udagawa, T.

1993-11-01

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

ISSLS prize winner: integrating theoretical and experimental methods for functional tissue engineering of the annulus fibrosus.

Science.gov (United States)

Nerurkar, Nandan L; Mauck, Robert L; Elliott, Dawn M

2008-12-01

Integrating theoretical and experimental approaches for annulus fibrosus (AF) functional tissue engineering. Apply a hyperelastic constitutive model to characterize the evolution of engineered AF via scalar model parameters. Validate the model and predict the response of engineered constructs to physiologic loading scenarios. There is need for a tissue engineered replacement for degenerate AF. When evaluating engineered replacements for load-bearing tissues, it is necessary to evaluate mechanical function with respect to the native tissue, including nonlinearity and anisotropy. Aligned nanofibrous poly-epsilon-caprolactone scaffolds with prescribed fiber angles were seeded with bovine AF cells and analyzed over 8 weeks, using experimental (mechanical testing, biochemistry, histology) and theoretical methods (a hyperelastic fiber-reinforced constitutive model). The linear region modulus for phi = 0 degrees constructs increased by approximately 25 MPa, and for phi = 90 degrees by approximately 2 MPa from 1 day to 8 weeks in culture. Infiltration and proliferation of AF cells into the scaffold and abundant deposition of s-GAG and aligned collagen was observed. The constitutive model had excellent fits to experimental data to yield matrix and fiber parameters that increased with time in culture. Correlations were observed between biochemical measures and model parameters. The model was successfully validated and used to simulate time-varying responses of engineered AF under shear and biaxial loading. AF cells seeded on nanofibrous scaffolds elaborated an organized, anisotropic AF-like extracellular matrix, resulting in improved mechanical properties. A hyperelastic fiber-reinforced constitutive model characterized the functional evolution of engineered AF constructs, and was used to simulate physiologically relevant loading configurations. Model predictions demonstrated that fibers resist shear even when the shearing direction does not coincide with the fiber direction

A complete characterization of the (m,n-cubes and combinatorial applications in imaging, vision and discrete geometry

Directory of Open Access Journals (Sweden)

Daniel Khoshnoudirad

2015-11-01

Full Text Available The aim of this work is to provide a complete characterization of a (m,n-cube. The latter are the pieces of discrete planes appearing in Theoretical Computer Science, Discrete Geometry and Combinatorics. This characterization in three dimensions is the exact equivalent of the preimage for a discrete segment as it has been introduced by McIlroy. Further this characterization, which avoids the redundancies, reduces the combinatorial problem of determining the cardinality of the (m,n-cubes to a new combinatorial problem consisting of determining the volumic regions formed by the crossing of planes. This work can find applications in Imaging, Vision, and pattern recognition for instance.

Theoretical analysis of balanced truncation for linear switched systems

DEFF Research Database (Denmark)

Petreczky, Mihaly; Wisniewski, Rafal; Leth, John-Josef

2012-01-01

In this paper we present theoretical analysis of model reduction of linear switched systems based on balanced truncation, presented in [1,2]. More precisely, (1) we provide a bound on the estimation error using L2 gain, (2) we provide a system theoretic interpretation of grammians and their singu......In this paper we present theoretical analysis of model reduction of linear switched systems based on balanced truncation, presented in [1,2]. More precisely, (1) we provide a bound on the estimation error using L2 gain, (2) we provide a system theoretic interpretation of grammians...... for showing this independence is realization theory of linear switched systems. [1] H. R. Shaker and R. Wisniewski, "Generalized gramian framework for model/controller order reduction of switched systems", International Journal of Systems Science, Vol. 42, Issue 8, 2011, 1277-1291. [2] H. R. Shaker and R....... Wisniewski, "Switched Systems Reduction Framework Based on Convex Combination of Generalized Gramians", Journal of Control Science and Engineering, 2009....

Crystal growth, characterization and theoretical studies of alkaline earth metal-doped tetrakis(thiourea)nickel(II) chloride.

Science.gov (United States)

Agilandeshwari, R; Muthu, K; Meenatchi, V; Meena, K; Rajasekar, M; Aditya Prasad, A; Meenakshisundaram, S P

2015-02-25

The influence of Sr(II)-doping on the properties of tetrakis(thiourea)nickel(II) chloride (TTNC) has been described. The reduction in the intensity observed in powder X-ray diffraction of doped specimen and slight shifts in vibrational frequencies of doped specimens confirm the lattice stress as a result of doping. Surface morphological changes due to doping of the Sr(II) are observed by scanning electron microscopy. The incorporation of metal into the host crystal lattice was confirmed by energy dispersive X-ray spectroscopy. Lattice parameters are determined by single crystal XRD analysis. The thermogravimetric and differential thermal analysis studies reveal the purity of the materials and no decomposition is observed up to the melting point. The nonlinear optical properties of the doped and undoped specimens were studied. Theoretical calculations were performed using the Density functional theory (DFT) method with B3LYP/LANL2DZ as the basis set. The molecular geometry and vibrational frequencies of TTNC in the ground state were calculated and the observed structural parameters of TTNC are compared with parameters obtained from single crystal X-ray studies. The atomic charge distributions are obtained by Mulliken charge population analysis. The first-order molecular hyperpolarizability, polarizability and dipole moment were derived. Copyright © 2014 Elsevier B.V. All rights reserved.

Theoretical nuclear physics

International Nuclear Information System (INIS)

Anon.

1985-01-01

The theoretical physics program in the Physics Division at ORNL involves research in both nuclear and atomic physics. In nuclear physics there is extensive activity in the fields of direct nuclear reactions with light- and heavy-ion projectiles, the structure of nuclei far from stability and at elevated temperatures, and the microscopic and macroscopic description of heavy-ion dynamics, including the behavior of nuclear molecules and supernuclei. New research efforts in relativistic nuclear collisions and in the study of quark-gluon plasma have continued to grow this year. The atomic theory program deals with a variety of ionization, multiple-vacancy production, and charge-exchange processes. Many of the problems are selected because of their relevance to the magnetic fusion energy program. In addition, there is a joint atomic-nuclear theory effort to study positron production during the collision of two high-Z numbers, i.e., U+U. A new Distinguished Scientist program, sponsored jointly by the University of Tennessee and ORNL, has been initiated. Among the first appointments is G.F. Bertsch in theoretical physics. As a result of this appointment, Bertsch and an associated group of four theorists split their time between UT and ORNL. In addition, the State of Tennessee has established a significant budget to support the visits of outstanding scientists to the Joint Institute for Heavy Ion Research at ORNL. This budget should permit a significant improvement in the visitor program at ORNL. Finally, the Laboratory awarded a Wigner post-doctoral Appointment to a theorist who will work in the theory group of the Physics Division

Numerical and theoretical investigations of resistive drift wave turbulence

International Nuclear Information System (INIS)

Sunn Pedersen, T.

1995-07-01

With regard to the development of thermonuclear fusion utilizing a plasma confined in a magnetic field, anomalous transport is a major problem and is considered to be caused by electrostatic drift wave turbulence. A simplified quasi-two-dimensional slab model of resistive drift wave turbulence is investigated numerically and theoretically. The model (Hasegawa and Wakatani), consists of two nonlinear partial differential equations for the density perturbation n and the electrostatic potential perturbation φ. It includes the effect of a background density gradient perpendicular to the magnetic field and a generalized Ohm's law for the electrons in the direction parallel to the magnetic field. It may be used to model the basic features of electrostatic turbulence and the associated transport in an edge plasma. Model equations are derived and some important properties of the system are discussed. It is described how the Fourier spectral method is applied to the Hasegawa-Wakatani equations, how the time integration is developed to ensure accurate and fast simulations in a large parameter regime, and how the accuracy of the code is checked. Numerical diagnostics are developed to verify and extend the results in publications concerning quasi-stationary turbulent states and to give an overview of the properties of the quasi-stationary turbulent state. The use of analysis tools, not previously applied to the Hasegawa-Wakatani system, and the results obtained are described. Fluid particles are tracked to obtain Lagrangian statistics for the turbulence. A new theoretical analysis of relative dispersion leads to a decomposition criterion for the particles. The significance of this is investigated numerically and characteristic time scales for particles are determined for a range of parameter values. It is indicated that the turbulent state can be characterized in the context of nonlinear dynamics and chaos theory as an attractor with a large basin of attraction. The basic

Dynamic Load on a Pipe Caused by Acetylene Detonations – Experiments and Theoretical Approaches

Directory of Open Access Journals (Sweden)

Axel Sperber

1999-01-01

Full Text Available The load acting on the wall of a pipe by a detonation, which is travelling through, is not yet well characterized. The main reasons are the limited amount of sufficiently accurate pressure time history data and the requirement of considering the dynamics of the system. Laser vibrometry measurements were performed to determine the dynamic response of the pipe wall on a detonation. Different modelling approaches were used to quantify, theoretically, the radial displacements of the pipe wall. There is good agreement between measured and predicted values of vibration frequencies and the propagation velocities of transverse waves. Discrepancies mainly due to wave propagation effects were found in the amplitudes of the radial velocities. They might be overcome by the use of a dynamic load factor or improved modelling methods.

Economic growth factors system: theoretical and methodological aspect

OpenAIRE

H.Ya. Hlukha

2014-01-01

The aim of the article. The main objective of the article is to create theoretical grounds to build the system of economic growth factors, to modernize their classification, to define exogenous and endogenous factors, to analyze them within the state economic policy structure. The results of the analysis. The article focuses on economic growth factors theoretical studies: - economic growth factors classification characteristics have been highlighted; - various approaches to determine...

Theoretical models of neutron emission in fission

International Nuclear Information System (INIS)

Madland, D.G.

1992-01-01

A brief survey of theoretical representations of two of the observables in neutron emission in fission is given, namely, the prompt fission neutron spectrum N(E) and the average prompt neutron multiplicity bar v p . Early representations of the two observables are presented and their deficiencies are discussed. This is followed by summaries and examples of recent theoretical models for the calculation of these quantities. Emphasis is placed upon the predictability and accuracy of the new models. In particular, the dependencies of N(E) and bar v p upon the fissioning nucleus and its excitation energy are treated. Recent work in the calculation of the prompt fission neutron spectrum matrix N(E,E n ), where E n is the energy of the neutron inducing fission, is then discussed. Concluding remarks address the current status of our ability to calculate these observables with confidence, the direction of future theoretical efforts, and limititations to current and future calculations. Finally, recommendations are presented as to which model should be used currently and which model should be pursued in future efforts

Scaffold microstructure effects on functional and mechanical performance: Integration of theoretical and experimental approaches for bone tissue engineering applications.

Science.gov (United States)

Cavo, Marta; Scaglione, Silvia

2016-11-01

The really nontrivial goal of tissue engineering is combining all scaffold micro-architectural features, affecting both fluid-dynamical and mechanical performance, to obtain a fully functional implant. In this work we identified an optimal geometrical pattern for bone tissue engineering applications, best balancing several graft needs which correspond to competing design goals. In particular, we investigated the occurred changes in graft behavior by varying pore size (300μm, 600μm, 900μm), interpore distance (equal to pore size or 300μm fixed) and pores interconnection (absent, 45°-oriented, 90°-oriented). Mathematical considerations and Computational Fluid Dynamics (CFD) tools, here combined in a complete theoretical model, were carried out to this aim. Poly-lactic acid (PLA) based samples were realized by 3D printing, basing on the modeled architectures. A collagen (COL) coating was also realized on grafts surface and the interaction between PLA and COL, besides the protein contribution to graft bioactivity, was evaluated. Scaffolds were extensively characterized; human articular cells were used to test their biocompatibility and to evaluate the theoretical model predictions. Grafts fulfilled both the chemical and physical requirements. Finally, a good agreement was found between the theoretical model predictions and the experimental data, making these prototypes good candidates for bone graft replacements. Copyright © 2016 Elsevier B.V. All rights reserved.

Theoretical Biology and Medical Modelling: ensuring continued growth and future leadership.

Science.gov (United States)

Nishiura, Hiroshi; Rietman, Edward A; Wu, Rongling

2013-07-11

Theoretical biology encompasses a broad range of biological disciplines ranging from mathematical biology and biomathematics to philosophy of biology. Adopting a broad definition of "biology", Theoretical Biology and Medical Modelling, an open access journal, considers original research studies that focus on theoretical ideas and models associated with developments in biology and medicine.

Use of theoretical and conceptual frameworks in qualitative research.

Science.gov (United States)

Green, Helen Elise

2014-07-01

To debate the definition and use of theoretical and conceptual frameworks in qualitative research. There is a paucity of literature to help the novice researcher to understand what theoretical and conceptual frameworks are and how they should be used. This paper acknowledges the interchangeable usage of these terms and researchers' confusion about the differences between the two. It discusses how researchers have used theoretical and conceptual frameworks and the notion of conceptual models. Detail is given about how one researcher incorporated a conceptual framework throughout a research project, the purpose for doing so and how this led to a resultant conceptual model. Concepts from Abbott (1988) and Witz ( 1992 ) were used to provide a framework for research involving two case study sites. The framework was used to determine research questions and give direction to interviews and discussions to focus the research. Some research methods do not overtly use a theoretical framework or conceptual framework in their design, but this is implicit and underpins the method design, for example in grounded theory. Other qualitative methods use one or the other to frame the design of a research project or to explain the outcomes. An example is given of how a conceptual framework was used throughout a research project. Theoretical and conceptual frameworks are terms that are regularly used in research but rarely explained. Textbooks should discuss what they are and how they can be used, so novice researchers understand how they can help with research design. Theoretical and conceptual frameworks need to be more clearly understood by researchers and correct terminology used to ensure clarity for novice researchers.

The OH-initiated atmospheric oxidation of divinyl sulfoxide: A theoretical investigation on the reaction mechanism

Science.gov (United States)

Zhang, Weichao; Zhang, Dongju

2012-08-01

The potential energy surfaces for the OH + divinyl sulfoxide reaction in the presence of O2/NO are theoretically characterized at the CCSD(T)/6-311+G(d,p)//BH&HLYP/6-311++G(d,p)+ZPE level of theory. Various possible pathways including the direct hydrogen abstraction channels and the addition-elimination channels are considered. The calculations show that the exclusive feasible entrance channel is the formation of adduct CH2(OH)CHS(O)CHdbnd CH2 (IM1) in the initial reaction pathways. In the atmosphere, the newly formed adduct IM1 can further react with O2/NO to form the dominant products HCHO + C(O)HS(O)CHdbnd CH2 (P9). The calculated results confirm the experimental studies.

Dark matter: Theoretical perspectives

International Nuclear Information System (INIS)

Turner, M.S.

1993-01-01

The author both reviews and makes the case for the current theoretical prejudice: a flat Universe whose dominant constituent is nonbaryonic dark matter, emphasizing that this is still a prejudice and not yet fact. The theoretical motivation for nonbaryonic dark matter is discussed in the context of current elementary-particle theory, stressing that (i) there are no dark-matter candidates within the open-quotes standard modelclose quotes of particle physics, (ii) there are several compelling candidates within attractive extensions of the standard model of particle physics, and (iii) the motivation for these compelling candidates comes first and foremost from particle physics. The dark-matter problem is now a pressing issue in both cosmology and particle physics, and the detection of particle dark matter would provide evidence for open-quotes new physics.close quotes The compelling candidates are a very light axion (10 -6 --10 -4 eV), a light neutrino (20--90 eV), and a heavy neutralino (10 GeV--2 TeV). The production of these particles in the early Universe and the prospects for their detection are also discussed. The author briefly mentions more exotic possibilities for the dark matter, including a nonzero cosmological constant, superheavy magnetic monopoles, and decaying neutrinos. 119 refs

Dark matter: Theoretical perspectives

Energy Technology Data Exchange (ETDEWEB)

Turner, M.S. (Chicago Univ., IL (United States). Enrico Fermi Inst. Fermi National Accelerator Lab., Batavia, IL (United States))

1993-01-01

I both review and make the case for the current theoretical prejudice: a flat Universe whose dominant constituent is nonbaryonic dark matter, emphasizing that this is still a prejudice and not yet fact. The theoretical motivation for nonbaryonic dark matter is discussed in the context of current elementary-particle theory, stressing that: (1) there are no dark matter candidates within the standard model of particle physics; (2) there are several compelling candidates within attractive extensions of the standard model of particle physics; and (3) the motivation for these compelling candidates comes first and foremost from particle physics. The dark-matter problem is now a pressing issue in both cosmology and particle physics, and the detection of particle dark matter would provide evidence for new physics.'' The compelling candidates are: a very light axion ( 10[sup [minus]6] eV--10[sup [minus]4] eV); a light neutrino (20 eV--90 eV); and a heavy neutralino (10 GeV--2 TeV). The production of these particles in the early Universe and the prospects for their detection are also discussed. I briefly mention more exotic possibilities for the dark matter, including a nonzero cosmological constant, superheavy magnetic monopoles, and decaying neutrinos.

Dark matter: Theoretical perspectives

Energy Technology Data Exchange (ETDEWEB)

Turner, M.S. [Chicago Univ., IL (United States). Enrico Fermi Inst.]|[Fermi National Accelerator Lab., Batavia, IL (United States)

1993-01-01

I both review and make the case for the current theoretical prejudice: a flat Universe whose dominant constituent is nonbaryonic dark matter, emphasizing that this is still a prejudice and not yet fact. The theoretical motivation for nonbaryonic dark matter is discussed in the context of current elementary-particle theory, stressing that: (1) there are no dark matter candidates within the standard model of particle physics; (2) there are several compelling candidates within attractive extensions of the standard model of particle physics; and (3) the motivation for these compelling candidates comes first and foremost from particle physics. The dark-matter problem is now a pressing issue in both cosmology and particle physics, and the detection of particle dark matter would provide evidence for ``new physics.`` The compelling candidates are: a very light axion ( 10{sup {minus}6} eV--10{sup {minus}4} eV); a light neutrino (20 eV--90 eV); and a heavy neutralino (10 GeV--2 TeV). The production of these particles in the early Universe and the prospects for their detection are also discussed. I briefly mention more exotic possibilities for the dark matter, including a nonzero cosmological constant, superheavy magnetic monopoles, and decaying neutrinos.

Positron spectroscopy for materials characterization

International Nuclear Information System (INIS)

Schultz, P.J.; Snead, C.L. Jr.

1988-01-01

One of the more active areas of research on materials involves the observation and characterization of defects. The discovery of positron localization in vacancy-type defects in solids in the 1960's initiated a vast number of experimental and theoretical investigations which continue to this day. Traditional positron annihilation spectroscopic techniques, including lifetime studies, angular correlation, and Doppler broadening of annihilation radiation, are still being applied to new problems in the bulk properties of simple metals and their alloys. In addition new techniques based on tunable sources of monoenergetic positron beams have, in the last 5 years, expanded the horizons to studies of surfaces, thin films, and interfaces. In the present paper we briefly review these experimental techniques, illustrating with some of the important accomplishments of the field. 40 refs., 19 figs

Towards a Game Theoretic View of Secure Computation

DEFF Research Database (Denmark)

Asharov, Gilad; Canetti, Ran; Hazay, Carmit

2011-01-01

We demonstrate how Game Theoretic concepts and formalism can be used to capture cryptographic notions of security. In the restricted but indicative case of two-party protocols in the face of malicious fail-stop faults, we first show how the traditional notions of secrecy and correctness of protoc......We demonstrate how Game Theoretic concepts and formalism can be used to capture cryptographic notions of security. In the restricted but indicative case of two-party protocols in the face of malicious fail-stop faults, we first show how the traditional notions of secrecy and correctness...... of protocols can be captured as properties of Nash equilibria in games for rational players. Next, we concentrate on fairness. Here we demonstrate a Game Theoretic notion and two different cryptographic notions that turn out to all be equivalent. In addition, we provide a simulation based notion that implies...

Cholesterol-imprinted macroporous monoliths: Preparation and characterization.

Science.gov (United States)

Stepanova, Mariia А; Kinziabulatova, Lilia R; Nikitina, Anna A; Korzhikova-Vlakh, Evgenia G; Tennikova, Tatiana B

2017-11-01

The development of sorbents for selective binding of cholesterol, which is a risk factor for cardiovascular disease, has a great importance for analytical science and medicine. In this work, two series of macroporous cholesterol-imprinted monolithic sorbents differing in the composition of functional monomers (methacrylic acid, butyl methacrylate, 2-hydroxyethyl methacrylate and ethylene dimethacrylate), amount of a template (4, 6 and 8 mol%) used for molecular imprinting, as well as mean pore size were synthesized by in situ free-radical process in stainless steel housing of 50 mm × 4.6 mm i.d. All prepared materials were characterized regarding to their hydrodynamic permeability and porous properties, as well as examined by BET and SEM methods. Imprinting factors, apparent dynamic dissociation constants, the maximum binding capacity, the number of theoretical plates and the height equivalent to a theoretical palate of MIP monoliths at different mobile phase flow rates were determined. The separation of a mixture of structural analogues, namely, cholesterol and prednisolone, was demonstrated. Additionally, the possibility of using the developed monoliths for cholesterol solid-phase extraction from simulated biological solution was shown. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Theoretical Approaches to Lignin Chemistry

OpenAIRE

Shevchenko, Sergey M.

1994-01-01

A critical review is presented of the applications of theoretical methods to the studies of the structure and chemical reactivity of lignin, including simulation of macromolecular properties, conformational calculations, quantum chemical analyses of electronic structure, spectra and chemical reactivity. Modern concepts of spatial organization and chemical reactivity of lignins are discussed.

Cold quark-gluon plasma. Theoretical and experimental perspectives

Energy Technology Data Exchange (ETDEWEB)

Mandzhavidze, I [Institute of Physics, Tbilisi (Georgia); Sisakyan, A N [Bogolyubov Laboratory of Theoretical Physics, Joint Institute for Nuclear Research, Dubna (Russian Federation)

1998-12-01

The arguments that extremely high-multiplicity hadron interactions at high energies are the source of cold, dense quark-gluon plasma (CQGP) created by the QCD heavy jets are offered. The possibility of calorimetric triggering and measurements of CQGP is considered. The space-time local thermodynamical formalism is adopted for field-theoretical description of such measurements. The valid phenomena in the CQGP are discussed (qualitatively) from theoretical and experimental points of view 62 refs.

3. Theoretical Physics Division

International Nuclear Information System (INIS)

For the period September 1980 - Aug 1981, the studies in theoretical physics divisions have been compiled under the following headings: in nuclear physics, nuclear structure, nuclear reactions and intermediate energies; in particle physics, NN and NantiN interactions, dual topological unitarization, quark model and quantum chromodynamics, classical and quantum field theories, non linear integrable equations and topological preons and Grand unified theories. A list of publications, lectures and meetings is included [fr

Marco Antonio Chaer Nascimento a festschrift from theoretical chemistry accounts

CERN Document Server

Ornellas, Fernando R

2014-01-01

In this Festschrift dedicated to the 65th birthday of Marco Antonio Chaer Nascimento, selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format. This volume will be of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal. It also provides valuable content for all researchers in theoretical chemistry.

Theoretical and experimental study of α-Sn deposited on CdTe(001)

International Nuclear Information System (INIS)

Gomez, J.A.; Guenzburger, D.; Ellis, D.E.; Hu, M.Y.; Baggio-Saitovitc, E.M.; Passamani, E.C.; Alp, E.E.

2003-01-01

Gray tin films enriched by over 95% 119 Sn and grown by molecular beam epitaxy on CdTe(001) wafers are characterized by inelastic nuclear resonance spectroscopy and investigated theoretically by embedded-cluster density-functional theory methods. Experimental tin phonon densities of states are obtained via analysis of resonant scattering of the 23.88-keV nuclear transition, making use of a high-resolution spectrometer at the Advanced Photon Source. Conventional Moessbauer spectroscopy is used in the scattering mode to determine hyperfine parameters of the α-Sn phase and, after thermal treatment, the β phase. Electronic structure in the vicinity of Sn-Cd and Sn-Te interfaces is calculated in order to determine local charge transfer and changes in hyperfine parameters for 119 Sn atoms in the interface region. Although, due to sample thickness, both experiments reveal properties essentially of the bulk, the calculations allow investigation of surface and interface regions at an atomic level, thus providing complementary information. Effects of interlayer relaxation are explored.

Matched pairs approach to set theoretic solutions of the Yang-Baxter equation

International Nuclear Information System (INIS)

Gateva-Ivanova, T.; Majid, S.

2005-08-01

We study set-theoretic solutions (X,r) of the Yang-Baxter equations on a set X in terms of the induced left and right actions of X on itself. We give a characterization of involutive square-free solutions in terms of cyclicity conditions. We characterise general solutions in terms of an induced matched pair of unital semigroups S(X,r) and construct (S,r S ) from the matched pair. Finally, we study extensions of solutions in terms of matched pairs of their associated semigroups. We also prove several general results about matched pairs of unital semigroups of the required type, including iterated products S bowtie S bowtie S underlying the proof that r S is a solution, and extensions (S bowtie T, r Sb owtie T ). Examples include a general 'double' construction (S bowtie S,r Sb owtie S ) and some concrete extensions, their actions and graphs based on small sets. (author)

Data, Methods, and Theoretical Implications

Science.gov (United States)

Hannagan, Rebecca J.; Schneider, Monica C.; Greenlee, Jill S.

2012-01-01

Within the subfields of political psychology and the study of gender, the introduction of new data collection efforts, methodologies, and theoretical approaches are transforming our understandings of these two fields and the places at which they intersect. In this article we present an overview of the research that was presented at a National…

Infantilism: Theoretical Construct and Operationalization

Science.gov (United States)

Sabelnikova, Y. V.; Khmeleva, N. L.

2018-01-01

The aim of this article is to define and operationalize the construct of infantilism. The methods of theoretical research involve analysis and synthesis. Age and content criteria are analyzed for childhood and adulthood. Infantile traits in an adult are described. Results: The characteristics of adult infantilism in the modern world are defined,…

An e-Learning Theoretical Framework

Science.gov (United States)

Aparicio, Manuela; Bacao, Fernando; Oliveira, Tiago

2016-01-01

E-learning systems have witnessed a usage and research increase in the past decade. This article presents the e-learning concepts ecosystem. It summarizes the various scopes on e-learning studies. Here we propose an e-learning theoretical framework. This theory framework is based upon three principal dimensions: users, technology, and services…

Positive Psychology and old age Psychology. Theoretical Intersections

OpenAIRE

Enrique Lombardo

2015-01-01

This article is a theoretical review of developments and research of the posi- tive psychology and of the psychology of aging. Some concepts that are in that intersection are: psychic capital, strengths, psychological wellbeing and emo- tional regulation. In all the cases they are positive psychic factors associated to the successful aging. Since the end of the 20th century, within the psychology of aging has been developing and achieved fundamental transformations in term of theoretical base...

Theoretical frameworks for the learning of geometrical reasoning

OpenAIRE

Jones, Keith

1998-01-01

With the growth in interest in geometrical ideas it is important to be clear about the nature of geometrical reasoning and how it develops. This paper provides an overview of three theoretical frameworks for the learning of geometrical reasoning: the van Hiele model of thinking in geometry, Fischbein’s theory of figural concepts, and Duval’s cognitive model of geometrical reasoning. Each of these frameworks provides theoretical resources to support research into the development of geometrical...

Present status of the theoretical relativistic plasma SHF electronics

International Nuclear Information System (INIS)

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

2000-01-01

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

A theoretical model on surface electronic behavior: Strain effect

International Nuclear Information System (INIS)

Qin, W.G.; Shaw, D.

2009-01-01

Deformation from mechanical loading can affect surface electronic behavior. Surface deformation and electronic behavior can be quantitatively expressed using strain and work function, respectively, and their experimental relationship can be readily determined using the Kelvin probing technique. However, the theoretical correlation between work function and strain has been unclear. This study reports our theoretical exploration, for the first time, of the effect of strain on work function. We propose a simple electrostatic action model by considering the effect of a dislocation on work function of a one-dimensional lattice and further extend this model to the complex conditions for the effect of dislocation density. Based on this model, we established successfully a theoretical correlation between work function and strain.

Design and characterization of an electromagnetic energy harvester for vehicle suspensions

International Nuclear Information System (INIS)

Zuo, Lei; Scully, Brian; Shestani, Jurgen; Zhou, Yu

2010-01-01

During the everyday usage of an automobile, only 10–16% of the fuel energy is used to drive the car—to overcome the resistance from road friction and air drag. One important loss is the dissipation of vibration energy by shock absorbers in the vehicle suspension under the excitation of road irregularity and vehicle acceleration or deceleration. In this paper we design, characterize and test a retrofit regenerative shock absorber which can efficiently recover the vibration energy in a compact space. Rare-earth permanent magnets and high permeable magnetic loops are used to configure a four-phase linear generator with increased efficiency and reduced weight. The finite element method is used to analyze the magnetic field and guide the design optimization. A theoretical model is created to analytically characterize the waveforms and regenerated power of the harvester at various vibration amplitudes, frequencies, equilibrium positions and design parameters. It was found that the waveform and RMS voltage of the individual coils will depend on the equilibrium position but the total energy will not. Experimental studies of a 1:2 scale prototype are conducted and the results agree very well with the theoretical predictions. Such a regenerative shock absorber will be able to harvest 16–64 W power at 0.25–0.5 m s −1 RMS suspension velocity

Characterization of Nanoreinforcement Dispersion in Inorganic Nanocomposites: A Review

Directory of Open Access Journals (Sweden)

Nouari Saheb

2014-05-01

Full Text Available Metal and ceramic matrix composites have been developed to enhance the stiffness and strength of metals and alloys, and improve the toughness of monolithic ceramics, respectively. It is possible to further improve their properties by using nanoreinforcement, which led to the development of metal and ceramic matrix nanocomposites, in which case, the dimension of the reinforcement is on the order of nanometer, typically less than 100 nm. However, in many cases, the properties measured experimentally remain far from those estimated theoretically. This is mainly due to the fact that the properties of nanocomposites depend not only on the properties of the individual constituents, i.e., the matrix and reinforcement as well as the interface between them, but also on the extent of nanoreinforcement dispersion. Therefore, obtaining a uniform dispersion of the nanoreinforcement in the matrix remains a key issue in the development of nanocomposites with the desired properties. The issue of nanoreinforcement dispersion was not fully addressed in review papers dedicated to processing, characterization, and properties of inorganic nanocomposites. In addition, characterization of nanoparticles dispersion, reported in literature, remains largely qualitative. The objective of this review is to provide a comprehensive description of characterization techniques used to evaluate the extent of nanoreinforcement dispersion in inorganic nanocomposites and critically review published work. Moreover, methodologies and techniques used to characterize reinforcement dispersion in conventional composites, which may be used for quantitative characterization of nanoreinforcement dispersion in nanocomposites, is also presented.

From theoretical to actual ecosystem services: mapping beneficiaries and spatial flows in ecosystem service assessments

Directory of Open Access Journals (Sweden)

Kenneth J. Bagstad

2014-06-01

Full Text Available Ecosystem services mapping and modeling has focused more on supply than demand, until recently. Whereas the potential provision of economic benefits from ecosystems to people is often quantified through ecological production functions, the use of and demand for ecosystem services has received less attention, as have the spatial flows of services from ecosystems to people. However, new modeling approaches that map and quantify service-specific sources (ecosystem capacity to provide a service, sinks (biophysical or anthropogenic features that deplete or alter service flows, users (user locations and level of demand, and spatial flows can provide a more complete understanding of ecosystem services. Through a case study in Puget Sound, Washington State, USA, we quantify and differentiate between the theoretical or in situ provision of services, i.e., ecosystems' capacity to supply services, and their actual provision when accounting for the location of beneficiaries and the spatial connections that mediate service flows between people and ecosystems. Our analysis includes five ecosystem services: carbon sequestration and storage, riverine flood regulation, sediment regulation for reservoirs, open space proximity, and scenic viewsheds. Each ecosystem service is characterized by different beneficiary groups and means of service flow. Using the ARtificial Intelligence for Ecosystem Services (ARIES methodology we map service supply, demand, and flow, extending on simpler approaches used by past studies to map service provision and use. With the exception of the carbon sequestration service, regions that actually provided services to people, i.e., connected to beneficiaries via flow paths, amounted to 16-66% of those theoretically capable of supplying services, i.e., all ecosystems across the landscape. These results offer a more complete understanding of the spatial dynamics of ecosystem services and their effects, and may provide a sounder basis for

From theoretical to actual ecosystem services: mapping beneficiaries and spatial flows in ecosystem service assessments

Science.gov (United States)

Bagstad, Kenneth J.; Villa, Ferdinando; Batker, David; Harrison-Cox, Jennifer; Voigt, Brian; Johnson, Gary W.

2014-01-01

Ecosystem services mapping and modeling has focused more on supply than demand, until recently. Whereas the potential provision of economic benefits from ecosystems to people is often quantified through ecological production functions, the use of and demand for ecosystem services has received less attention, as have the spatial flows of services from ecosystems to people. However, new modeling approaches that map and quantify service-specific sources (ecosystem capacity to provide a service), sinks (biophysical or anthropogenic features that deplete or alter service flows), users (user locations and level of demand), and spatial flows can provide a more complete understanding of ecosystem services. Through a case study in Puget Sound, Washington State, USA, we quantify and differentiate between the theoretical or in situ provision of services, i.e., ecosystems’ capacity to supply services, and their actual provision when accounting for the location of beneficiaries and the spatial connections that mediate service flows between people and ecosystems. Our analysis includes five ecosystem services: carbon sequestration and storage, riverine flood regulation, sediment regulation for reservoirs, open space proximity, and scenic viewsheds. Each ecosystem service is characterized by different beneficiary groups and means of service flow. Using the ARtificial Intelligence for Ecosystem Services (ARIES) methodology we map service supply, demand, and flow, extending on simpler approaches used by past studies to map service provision and use. With the exception of the carbon sequestration service, regions that actually provided services to people, i.e., connected to beneficiaries via flow paths, amounted to 16-66% of those theoretically capable of supplying services, i.e., all ecosystems across the landscape. These results offer a more complete understanding of the spatial dynamics of ecosystem services and their effects, and may provide a sounder basis for economic

INFANTILISM: THEORETICAL CONSTRUCT AND OPERATIONALIZATION

Directory of Open Access Journals (Sweden)

Yelena V. Sabelnikova

2016-01-01

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

Theoretical Studies of Small-System Thermodynamics in Energetic Materials

Science.gov (United States)

2016-01-06

SECURITY CLASSIFICATION OF: This is a comprehensive theoretical research program to investigate the fundamental principles of small-system thermodynamics ...a.k.a. nanothermodynamics). The proposed work is motivated by our desire to better understand the fundamental dynamics and thermodynamics of...for Public Release; Distribution Unlimited Final Report: Theoretical Studies of Small-System Thermodynamics in Energetic Materials The views, opinions

Theoretical Semi-Empirical AM1 studies of Schiff Bases

International Nuclear Information System (INIS)

Arora, K.; Burman, K.

2005-01-01

The present communication reports the theoretical semi-empirical studies of schiff bases of 2-amino pyridine along with their comparison with their parent compounds. Theoretical studies reveal that it is the azomethine group, in the schiff bases under study, that acts as site for coordination to metals as it is reported by many coordination chemists. (author)

Theoretical proposal for a magnetic resonance study of charge transport in organic semiconductors

Science.gov (United States)

Mkhitaryan, Vagharsh

Charge transport in disordered organic semiconductors occurs via carrier incoherent hops in a band of localized states. In the framework of continuous-time random walk the carrier on-site waiting time distribution (WTD) is one of the basic characteristics of diffusion. Besides, WTD is fundamentally related to the density of states (DOS) of localized states, which is a key feature of a material determining the optoelectric properties. However, reliable first-principle calculations of DOS in organic materials are not yet available and experimental characterization of DOS and WTD is desirable. We theoretically study the spin dynamics of hopping carriers and propose measurement schemes directly probing WTD, based on the zero-field spin relaxation and the primary (Hahn) spin echo. The proposed schemes are possible because, as we demonstrate, the long-time behavior of the zero-field relaxation and the primary echo is determined by WTD, both for the hyperfine coupling dominated and the spin-orbit coupling dominated spin dynamics. We also examine the dispersive charge transport, which is a non-Markovian sub-diffusive process characterized by non-stationarity. We show that the proposed schemes unambiguously capture the effects of non-stationarity, e.g., the aging behavior of random walks. This work was supported by the Department of Energy-Basic Energy Sciences under Contract No. DE-AC02-07CH11358.

Continuous glycerolysis in an immobilized enzyme packed reactor for industrial monoacylglycerol production

DEFF Research Database (Denmark)

. In spite of optimal reaction conditions a complex heterogeneous reactant mixture with a glycerol in oil emulsion occurs. Hence, the movement of material from phase to phase as well as through the catalyst pores becomes important since it can influence the performance of the immobilized enzyme reactor...... and sunflower oil dissolved in a binary tert-butanol:tert-pentanol medium. Practical design-related issues such as required reaction time, enzyme capacity, expansion of the enzyme during wetting, and the effect of different column length-to-diameter ratios, fluid velocities and particle sizes of the enzymes...

Silicene: Recent theoretical advances

KAUST Repository

Lew Yan Voon, L. C.

2016-04-14

Silicene is a two-dimensional allotrope of silicon with a puckered hexagonal structure closely related to the structure of graphene and that has been predicted to be stable. To date, it has been successfully grown in solution (functionalized) and on substrates. The goal of this review is to provide a summary of recent theoretical advances in the properties of both free-standing silicene as well as in interaction with molecules and substrates, and of proposed device applications.

Silicene: Recent theoretical advances

KAUST Repository

Lew Yan Voon, L. C.; Zhu, Jiajie; Schwingenschlö gl, Udo

2016-01-01

Silicene is a two-dimensional allotrope of silicon with a puckered hexagonal structure closely related to the structure of graphene and that has been predicted to be stable. To date, it has been successfully grown in solution (functionalized) and on substrates. The goal of this review is to provide a summary of recent theoretical advances in the properties of both free-standing silicene as well as in interaction with molecules and substrates, and of proposed device applications.

Overview of the Brooklyn traffic real-time ambient pollutant penetration and environmental dispersion (B-TRAPPED) study: theoretical background and model for design of field experiments.

Science.gov (United States)

Hahn, Intaek; Wiener, Russell W; Richmond-Bryant, Jennifer; Brixey, Laurie A; Henkle, Stacy W

2009-12-01

The Brooklyn traffic real-time ambient pollutant penetration and environmental dispersion (B-TRAPPED) study was a multidisciplinary field research project that investigated the transport, dispersion, and infiltration processes of traffic emission particulate matter (PM) pollutants in a near-highway urban residential area. The urban PM transport, dispersion, and infiltration processes were described mathematically in a theoretical model that was constructed to develop the experimental objectives of the B-TRAPPED study. In the study, simultaneous and continuous time-series PM concentration and meteorological data collected at multiple outdoor and indoor monitoring locations were used to characterize both temporal and spatial patterns of the PM concentration movements within microscale distances (street canyon; (2) investigating the effects of urban structures such as a tall building or an intersection on the transport and dispersion of PM; (3) studying the influence of meteorological variables on the transport, dispersion, and infiltration processes; (4) characterizing the relationships between the building parameters and the infiltration mechanisms; (5) establishing a cause-and-effect relationship between outdoor-released PM and indoor PM concentrations and identifying the dominant mechanisms involved in the infiltration process; (6) evaluating the effectiveness of a shelter-in-place area for protection against outdoor-released PM pollutants; and (7) understanding the predominant airflow and pollutant dispersion patterns within the neighborhood using wind tunnel and CFD simulations. The 10 papers in this first set of papers presenting the results from the B-TRAPPED study address these objectives. This paper describes the theoretical background and models representing the interrelated processes of transport, dispersion, and infiltration. The theoretical solution for the relationship between the time-dependent indoor PM concentration and the initial PM concentration

Theoretical perspectives on strange physics

International Nuclear Information System (INIS)

Ellis, J.

1983-04-01

Kaons are heavy enough to have an interesting range of decay modes available to them, and light enough to be produced in sufficient numbers to explore rare modes with satisfying statistics. Kaons and their decays have provided at least two major breakthroughs in our knowledge of fundamental physics. They have revealed to us CP violation, and their lack of flavor-changing neutral interactions warned us to expect charm. In addition, K 0 -anti K 0 mixing has provided us with one of our most elegant and sensitive laboratories for testing quantum mechanics. There is every reason to expect that future generations of kaon experiments with intense sources would add further to our knowledge of fundamental physics. This talk attempts to set future kaon experiments in a general theoretical context, and indicate how they may bear upon fundamental theoretical issues. A survey of different experiments which would be done with an Intense Medium Energy Source of Strangeness, including rare K decays, probes of the nature of CP isolation, μ decays, hyperon decays and neutrino physics is given

On the Users’ Acceptance of IoT Systems: A Theoretical Approach

Directory of Open Access Journals (Sweden)

Rino Falcone

2018-03-01

Full Text Available In the next future the IoT system will introduce extraordinary changes in our daily life. We will communicate with our domestic appliances to inform them about our preferences and goals and they will develop initiative and autonomy to be put at our service. But are we sure that we can afford all the automation they could offer? Are we able to manage it? Is it compatible with our cognitive attitudes and our actual and real goals? In this paper, we face the question of the IoT from the point of view of the user. We start analyzing which reasons undermine the acceptance of IoT systems and then we propose a possible solution. The first contribution of this work is the level characterization of the autonomy a user can grant to an IoT device. The second contribution is a theoretical model to deal with users and to stimulate users’ acceptance. By the means of simulation, we show how the model works and we prove that it leads the system to an optimal solution.

Accelerator simulation and theoretical modelling of radiation effects (SMoRE)

CERN Document Server

2018-01-01

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

Theoretical concepts of X-ray nanoscale analysis theory and applications

CERN Document Server

Benediktovitch, Andrei; Ulyanenkov, Alexander

2013-01-01

This book provides a concise survey of modern theoretical concepts of X-ray materials analysis. The principle features of the book are: basics of X-ray scattering, interaction between X-rays and matter and new theoretical concepts of X-ray scattering. The various X-ray techniques are considered in detail: high-resolution X-ray diffraction, X-ray reflectivity, grazing-incidence small-angle X-ray scattering and X-ray residual stress analysis. All the theoretical methods presented use the unified physical approach. This makes the book especially useful for readers learning and performing data ana

Characterization of a photovoltaic-thermal module for Fresnel linear concentrator

International Nuclear Information System (INIS)

Chemisana, D.; Ibanez, M.; Rosell, J.I.

2011-01-01

Highlights: → A combined domed Fresnel lens - CPC PVT system is designed and characterized. → Electrical and thermal experiments have been performed. → CFD analysis has been used to determine thermal characteristic dimensionless numbers. - Abstract: An advanced solar unit is designed to match the needs of building integration and concentrating photovoltaic/thermal generation. The unit proposed accurately combines three elements: a domed linear Fresnel lens as primary concentrator, a compound parabolic reflector as secondary concentrator and a photovoltaic-thermal module. In this work the photovoltaic-thermal generator is built, analysed and characterized. Models for the electrical and thermal behaviour of the module are developed and validated experimentally. Applying a thermal resistances approach the results from both models are combined. Finally, efficiency electrical and thermal curves are derived from theoretical analysis showing good agreement with experimental measurements.

Theoretical ecology as etiological from the start.

Science.gov (United States)

Donhauser, Justin

2016-12-01

The world's leading environmental advisory institutions look to ecological theory and research as an objective guide for policy and resource management decision-making. In addition to the theoretical and broadly philosophical merits of doing so, it is therefore practically significant to clear up confusions about ecology's conceptual foundations and to clarify the basic workings of inferential methods used in the science. Through discussion of key moments in the genesis of the theoretical branch of ecology, this essay elucidates a general heuristic role of teleological metaphors in ecological research and defuses certain enduring confusions about work in ecology. Copyright © 2016. Published by Elsevier Ltd.

Japanese management in sport organizations: Reality or theoretical fiction

Directory of Open Access Journals (Sweden)

Nešić Milan

2017-01-01

Full Text Available Modern management is characterized by specific generic context that represents the main developing potential of every organization, as well as the sporting one. Because of that, basic functions of management (planning, organising, leading and control are under constant scrutiny of modern theories of management. Regardless of the historical order of their occurrence, no unique and generally accepted theory exists today. Especially in the context of the problematics that sport management deals with. They evolve, complement one another, and, sometimes, merge. The most commonly used approach is an eclectic one, as a combination of principles from different theories, which is characteristic of new theoretical approaches to management. Although two dominant sport-organizing models have surfaced in the field of sport - the European and American one, one still cannot explicitly speak about the authentic European or American model of sport management. Because of that, consideration and study of different modern management theories, as well as identification of possible 'points' of applicability, become a necessary process that contributes to the development and promotion of sport management theory (and practice. Two theories that this paper treats are Japanese management and 'Z' theory, as orientations for models potentially applicable in sport organizations.

Information theoretic learning Renyi's entropy and Kernel perspectives

CERN Document Server

Principe, Jose C

2010-01-01

This book presents the first cohesive treatment of Information Theoretic Learning (ITL) algorithms to adapt linear or nonlinear learning machines both in supervised or unsupervised paradigms. ITL is a framework where the conventional concepts of second order statistics (covariance, L2 distances, correlation functions) are substituted by scalars and functions with information theoretic underpinnings, respectively entropy, mutual information and correntropy. ITL quantifies the stochastic structure of the data beyond second order statistics for improved performance without using full-blown Bayesi

Information Theoretic-Learning Auto-Encoder

OpenAIRE

Santana, Eder; Emigh, Matthew; Principe, Jose C

2016-01-01

We propose Information Theoretic-Learning (ITL) divergence measures for variational regularization of neural networks. We also explore ITL-regularized autoencoders as an alternative to variational autoencoding bayes, adversarial autoencoders and generative adversarial networks for randomly generating sample data without explicitly defining a partition function. This paper also formalizes, generative moment matching networks under the ITL framework.

High strain-rate soft material characterization via inertial cavitation

Science.gov (United States)

Estrada, Jonathan B.; Barajas, Carlos; Henann, David L.; Johnsen, Eric; Franck, Christian

2018-03-01

Mechanical characterization of soft materials at high strain-rates is challenging due to their high compliance, slow wave speeds, and non-linear viscoelasticity. Yet, knowledge of their material behavior is paramount across a spectrum of biological and engineering applications from minimizing tissue damage in ultrasound and laser surgeries to diagnosing and mitigating impact injuries. To address this significant experimental hurdle and the need to accurately measure the viscoelastic properties of soft materials at high strain-rates (103-108 s-1), we present a minimally invasive, local 3D microrheology technique based on inertial microcavitation. By combining high-speed time-lapse imaging with an appropriate theoretical cavitation framework, we demonstrate that this technique has the capability to accurately determine the general viscoelastic material properties of soft matter as compliant as a few kilopascals. Similar to commercial characterization algorithms, we provide the user with significant flexibility in evaluating several constitutive laws to determine the most appropriate physical model for the material under investigation. Given its straightforward implementation into most current microscopy setups, we anticipate that this technique can be easily adopted by anyone interested in characterizing soft material properties at high loading rates including hydrogels, tissues and various polymeric specimens.

Characterization of nanoporous shales with gas sorption

Science.gov (United States)

Joewondo, N.; Prasad, M.

2017-12-01

The understanding of the fluid flow in porous media requires the knowledge of the pore system involved. Fluid flow in fine grained shales falls under different regime than transport regime in conventional reservoir due to the different average pore sizes in the two materials; the average pore diameter of conventional sandstones is on the micrometer scale, while of shales can be as small as several nanometers. Mercury intrusion porosimetry is normally used to characterize the pores of conventional reservoir, however with increasingly small pores, the injection pressure required to imbibe the pores becomes infinitely large due to surface tension. Characterization of pores can be expressed by a pore size distribution (PSD) plot, which reflects distribution of pore volume or surface area with respect to pore size. For the case of nanoporous materials, the surface area, which serves as the interface between the rock matrix and fluid, becomes increasingly large and important. Physisorption of gas has been extensively studied as a method of nanoporous solid characterization (particularly for the application of catalysis, metal organic frameworks, etc). The PSD is obtained by matching the experimental result to the calculated theoretical result (using Density Functional Theory (DFT), a quantum mechanics based modelling method for molecular scale interactions). We present the challenges and experimental result of Nitrogen and CO2 gas sorption on shales with various mineralogy and the interpreted PSD obtained by DFT method. Our result shows significant surface area contributed by the nanopores of shales, hence the importance of surface area measurements for the characterization of shales.

Theoretical study for solar air pretreatment collector/regenerator

Energy Technology Data Exchange (ETDEWEB)

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

2008-07-01

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

The beautiful invisible creativity, imagination, and theoretical physics

CERN Document Server

Vignale, Giovanni

2011-01-01

Challenging the image of theoretical physics as a dry discipline, The Beautiful Invisible shows that this highly abstract science is in fact teeming with beautiful concepts, and the task of imagining them demands profound creativity, just as creative as the work of poets or magical realist novelists such as Borges and Musil. "A good scientific theory is like a symbolic tale, an allegory of reality," writes Giovanni Vignale, as he uncovers the unexpected links between theoretical physics and artistic creativity. In engaging and at times poetic prose, and with ample quotations from many of the writers he admires, Vignale presents his own unorthodox accounts of fundamental theoretical concepts such as Newtonian mechanics, superconductivity, and Einstein's theory of relativity, illuminating their profound implications. Throughout, the author treats readers to glimpses of physics as "exercised in the still night, when only the moon rages." Indeed, as we delve behind now-familiar concepts such as "electron spin" an...

Theoretical interpretation of data from high-energy nuclear collisions

International Nuclear Information System (INIS)

Fai, G.

1988-09-01

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

3rd Joint Dutch-Brazil School on Theoretical Physics

CERN Document Server

2015-01-01

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

Game Theoretic Problems in Network Economics and Mechanism Design Solutions

CERN Document Server

Narahari, Y; Narayanam, Ramasuri; Prakash, Hastagiri

2009-01-01

Explores game theoretic modeling and mechanism design for problem solving in Internet and network economics. This monograph contains an exposition of representative game theoretic problems in three different network economics situations and a systematic exploration of mechanism design solutions to these problems.

MARKETING MIX THEORETICAL ASPECTS

OpenAIRE

Margarita Išoraitė

2016-01-01

Aim of article is to analyze marketing mix theoretical aspects. The article discusses that marketing mix is one of the main objectives of the marketing mix elements for setting objectives and marketing budget measures. The importance of each element depends not only on the company and its activities, but also on the competition and time. All marketing elements are interrelated and should be seen in the whole of their actions. Some items may have greater importance than others; it depends main...

Numerical Characterization of Piezoceramics Using Resonance Curves

Science.gov (United States)

Pérez, Nicolás; Buiochi, Flávio; Brizzotti Andrade, Marco Aurélio; Adamowski, Julio Cezar

2016-01-01

Piezoelectric materials characterization is a challenging problem involving physical concepts, electrical and mechanical measurements and numerical optimization techniques. Piezoelectric ceramics such as Lead Zirconate Titanate (PZT) belong to the 6 mm symmetry class, which requires five elastic, three piezoelectric and two dielectric constants to fully represent the material properties. If losses are considered, the material properties can be represented by complex numbers. In this case, 20 independent material constants are required to obtain the full model. Several numerical methods have been used to adjust the theoretical models to the experimental results. The continuous improvement of the computer processing ability has allowed the use of a specific numerical method, the Finite Element Method (FEM), to iteratively solve the problem of finding the piezoelectric constants. This review presents the recent advances in the numerical characterization of 6 mm piezoelectric materials from experimental electrical impedance curves. The basic strategy consists in measuring the electrical impedance curve of a piezoelectric disk, and then combining the Finite Element Method with an iterative algorithm to find a set of material properties that minimizes the difference between the numerical impedance curve and the experimental one. Different methods to validate the results are also discussed. Examples of characterization of some common piezoelectric ceramics are presented to show the practical application of the described methods. PMID:28787875

Numerical Characterization of Piezoceramics Using Resonance Curves

Directory of Open Access Journals (Sweden)

Nicolás Pérez

2016-01-01

Full Text Available Piezoelectric materials characterization is a challenging problem involving physical concepts, electrical and mechanical measurements and numerical optimization techniques. Piezoelectric ceramics such as Lead Zirconate Titanate (PZT belong to the 6 mm symmetry class, which requires five elastic, three piezoelectric and two dielectric constants to fully represent the material properties. If losses are considered, the material properties can be represented by complex numbers. In this case, 20 independent material constants are required to obtain the full model. Several numerical methods have been used to adjust the theoretical models to the experimental results. The continuous improvement of the computer processing ability has allowed the use of a specific numerical method, the Finite Element Method (FEM, to iteratively solve the problem of finding the piezoelectric constants. This review presents the recent advances in the numerical characterization of 6 mm piezoelectric materials from experimental electrical impedance curves. The basic strategy consists in measuring the electrical impedance curve of a piezoelectric disk, and then combining the Finite Element Method with an iterative algorithm to find a set of material properties that minimizes the difference between the numerical impedance curve and the experimental one. Different methods to validate the results are also discussed. Examples of characterization of some common piezoelectric ceramics are presented to show the practical application of the described methods.

Infrared spectroscopic and theoretical study of the HC2n+1O+ (n = 2-5) cations

Science.gov (United States)

Jin, Jiaye; Li, Wei; Liu, Yuhong; Wang, Guanjun; Zhou, Mingfei

2017-06-01

The carbon chain cations, HC2n+1O+ (n = 2-5), are produced via pulsed laser vaporization of a graphite target in supersonic expansions containing carbon monoxide and hydrogen. The infrared spectra are measured via mass-selected infrared photodissociation spectroscopy of the CO "tagged" [HC2n+1O.CO]+ cation complexes in the 1600-3500 cm-1 region. The geometries and electronic ground states of these cation complexes are determined by their infrared spectra compared to the predications of theoretical calculations. All of the HC2n+1O+ (n = 2-5) core cations are characterized to be linear carbon chain derivatives terminated by hydrogen and oxygen, which have the closed-shell singlet ground states with polyyne-like carbon chain structures.

Status of gamma-ray heating characterization in LMFBR

International Nuclear Information System (INIS)

Gold, R.

1975-11-01

Efforts to define gamma-ray heating in Liquid Metal Fast Breeder Reactor (LMFBR) environments have been surveyed. Emphasis is placed on both current practice for the Experimental Breeder Reactor-II (EBR-II) and future needs of the Fast Flux Test Facility (FFTF). Experimental and theoretical work are included in this preliminary survey for both high and low power environments. Current ''state-of-the-art'' accuracies and limitations are assessed. On this basis, it is concluded that a broad and sustained effort be initiated to meet requested FFTF goal accuracies. To this end, recommendations are advanced for improving the current status of gamma heating characterization and temperature measurements in LMFBR

Thermal Characterization of Edible Oils by Using Photopyroelectric Technique

Science.gov (United States)

Lara-Hernández, G.; Suaste-Gómez, E.; Cruz-Orea, A.; Mendoza-Alvarez, J. G.; Sánchez-Sinéncio, F.; Valcárcel, J. P.; García-Quiroz, A.

2013-05-01

Thermal properties of several edible oils such as olive, sesame, and grape seed oils were obtained by using the photopyroelectric technique. The inverse photopyroelectric configuration was used in order to obtain the thermal effusivity of the oil samples. The theoretical equation for the photopyroelectric signal in this configuration, as a function of the incident light modulation frequency, was fitted to the experimental data in order to obtain the thermal effusivity of these samples. Also, the back photopyroelectric configuration was used to obtain the thermal diffusivity of these oils; this thermal parameter was obtained by fitting the theoretical equation for this configuration, as a function of the sample thickness (called the thermal wave resonator cavity), to the experimental data. All measurements were done at room temperature. A complete thermal characterization of these edible oils was achieved by the relationship between the obtained thermal diffusivities and thermal effusivities with their thermal conductivities and volumetric heat capacities. The obtained results are in agreement with the thermal properties reported for the case of the olive oil.

THEORETICAL AND EXPERIMENTAL ASPECTS OF PLASTIC DEFORMATION AND DESTRUCTION OF ROCKS

Directory of Open Access Journals (Sweden)

A. V. Zhabko

2018-03-01

physical interpretation of the proposed dependences to determine the fundamental parameter of the hierarchy of mountain ranges is given. The scale factor of the phenomenon of zonal disintegration of rocks around the workings in the strongly stressed mountain ranges is represented as well. The relation between these parameters and constants characterizing the orbital distances of the solar system planets is indicated. Summary. This paper presents an experimental confirmation of the previously proposed theory of plastic deformation and fracture of rocks; some theoretical aspects are given in the continuation of the mentioned theory.

Diffusion in liquids a theoretical and experimental study

CERN Document Server

Tyrrell, H J V

1984-01-01

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

Bioactivity of Isoflavones: Assessment through a Theoretical Model as a Way to Obtain a “Theoretical Efficacy Related to Estradiol (TERE)”

Science.gov (United States)

Campos, Maria da Graça R.; Matos, Miguel Pires

2010-01-01

The increase of human life span will have profound implications in Public Health in decades to come. By 2030, there will be an estimated 1.2 billion women in post-menopause. Hormone Replacement Therapy with synthetic hormones is still full of risks and according to the latest developments, should be used for the shortest time possible. Searching for alternative drugs is inevitable in this scenario and science must provide physicians with other substances that can be used to treat the same symptoms with less side effects. Systematic research carried out on this field of study is focusing now on isoflavones but the randomised controlled trials and reviews of meta-analysis concerning post-menopause therapy, that could have an important impact on human health, are very controversial. The aim of the present work was to establish a theoretical calculation suitable for use as a way to estimate the “Theoretical Efficacy (TE)” of a mixture with different bioactive compounds as a way to obtain a “Theoretical Efficacy Related to Estradiol (TERE)”. The theoretical calculation that we propose in this paper integrates different knowledge about this subject and sets methodological boundaries that can be used to analyse already published data. The outcome should set some consensus for new clinical trials using isoflavones (isolated or included in mixtures) that will be evaluated to assess their therapeutically activity. This theoretical method for evaluation of a possible efficacy could probably also be applied to other herbal drug extracts when a synergistic or contradictory bio-effect is not verified. In this way, it we may contribute to enlighten and to the development of new therapeutic approaches. PMID:20386649

Tube Bulge Process : Theoretical Analysis and Finite Element Simulations

International Nuclear Information System (INIS)

Velasco, Raphael; Boudeau, Nathalie

2007-01-01

This paper is focused on the determination of mechanics characteristics for tubular materials, using tube bulge process. A comparative study is made between two different models: theoretical model and finite element analysis. The theoretical model is completely developed, based first on a geometrical analysis of the tube profile during bulging, which is assumed to strain in arc of circles. Strain and stress analysis complete the theoretical model, which allows to evaluate tube thickness and state of stress, at any point of the free bulge region. Free bulging of a 304L stainless steel is simulated using Ls-Dyna 970. To validate FE simulations approach, a comparison between theoretical and finite elements models is led on several parameters such as: thickness variation at the free bulge region pole with bulge height, tube thickness variation with z axial coordinate, and von Mises stress variation with plastic strain. Finally, the influence of geometrical parameters deviations on flow stress curve is observed using analytical model: deviations of the tube outer diameter, its initial thickness and the bulge height measurement are taken into account to obtain a resulting error on plastic strain and von Mises stress

Theoretical integration and the psychology of sport injury prevention.

Science.gov (United States)

Chan, Derwin King-Chung; Hagger, Martin S

2012-09-01

Integrating different theories of motivation to facilitate or predict behaviour change has received an increasing amount of attention within the health, sport and exercise science literature. A recent review article in Sports Medicine, by Keats, Emery and Finch presented an integrated model using two prominent theories in social psychology, self-determination theory (SDT) and the theory of planned behaviour (TPB), aimed at explaining and enhancing athletes' adherence to sport injury prevention. While echoing their optimistic views about the utility of these two theories to explain adherence in this area and the virtues of theoretical integration, we would like to seize this opportunity to clarify several conceptual principles arising from the authors' integration of the theories. Clarifying the theoretical assumptions and explaining precisely how theoretical integration works is crucial not only for improving the comprehensiveness of the integrated framework for predicting injury prevention behaviour, but also to aid the design of effective intervention strategies targeting behavioural adherence. In this article, we use the integration of SDT and TPB as an example to demonstrate how theoretical integration can advance the understanding of injury prevention behaviour in sport.

Theoretical and experimental study of actinide complexes with monoamides and organophosphorus ligands in solution

International Nuclear Information System (INIS)

Ribokaite, Kristina

2013-01-01

Monoamides and organophosphate are of great interest for the nuclear fuel cycle. Such ligands can selectively extract actinides in liquid-liquid extraction processes. The structure of the extractant (its functional group and its alkyl substituents) has a predominant role in the selective separation of actinides. This thesis concerns the theoretical and experimental studies of model systems in the aim of better understanding of the effect on molecular structures of the complexes. Structures of actinides complexes formed with model ligands in simple media (water or methanol in the presence of nitrate ions) have been characterized. At first, the complexation of uranyl by monoamide and phosphine oxide was studied in water and methanol. Molecular Dynamics simulations and DFT calculations were used to quantify the stability of uranyl complexes with those ligands, and to determine their structural properties. The theoretical results were then compared with experimental results obtained by UV-visible, infrared, Raman and EXAFS on the same chemical systems. The results were used to highlight the greater stability of uranyl complexes with phosphine oxide and monoamides. Further spectroscopic measurements combined with molecular modeling were used to gain a better understanding of the coordination mode of nitrate ion around the uranyl in both water and methanol. Finally, DFT calculations were used to study the influence of the structure of the monoamide or organophosphorus ligand and their interaction with the actinides (IV, VI) including steric effects in the first coordination sphere. (author) [fr

Non-suicidal self-injury and life stress: A systematic meta-analysis and theoretical elaboration

Science.gov (United States)

Liu, Richard T.; Cheek, Shayna M.; Nestor, Bridget A.

2016-01-01

Recent years have seen a considerable growth of interest in the study of life stress and non-suicidal self-injury (NSSI). The current article presents a systematic review of the empirical literature on this association. In addition to providing a comprehensive meta-analysis, the current article includes a qualitative review of the findings for which there were too few cases (i.e., life stress and NSSI was found (pooled OR = 1.81 [95% CI = 1.49–2.21]). After an adjustment was made for publication bias, the estimated effect size was smaller but still significant (pooled OR = 1.33 [95% CI = 1.08–1.63]). This relation was moderated by sample type, NSSI measure type, and length of period covered by the NSSI measure. The empirical literature is characterized by several methodological limitations, particularly the frequent use of cross-sectional analyses involving temporal overlap between assessments of life stress and NSSI, leaving unclear the precise nature of the relation between these two phenomena (e.g., whether life stress may be a cause, concomitant, or consequence of NSSI). Theoretically informed research utilizing multi-wave designs, assessing life stress and NSSI over relatively brief intervals, and featuring interview-based assessments of these constructs holds promise for advancing our understanding of their relation. The current review concludes with a theoretical elaboration of the association between NSSI and life stress, with the aim of providing a conceptual framework to guide future study in this area. PMID:27267345

Photophysical properties of chirality: Experimental and theoretical studies of (R)- and (S)-binaphthol derivatives as a prototype case

International Nuclear Information System (INIS)

Tsuboi, Taiju; An, Zhong-fu; Nakai, Yosuke; Yin, Jun; Chen, Run-feng; Shi, Hui-fang; Huang, Wei

2013-01-01

Highlights: ► The effect of chirality on photophysical properties was investigated. ► The same photophysics of enantiomers was observed in solutions. ► But different photoluminescent efficiency and lifetime were found in neat film. ► The different symmetry and formation probability of dimmers may be the main reason. ► The joint experimental and theoretical study explains these differences well. - Abstract: The key monomers of binaphthol-based chiral materials, (R)- and (S)- 6,6′-dibromo-2,2′-bis(octyloxy)- 1,1′-binaphthyl (R–M and S–M, respectively), were synthesized and characterized by UV–vis absorption spectra, circular dichroism (CD) spectra, photoluminescence (PL) lifetime, PL quantum efficiency at room temperature, together with PL spectra at various temperatures between 12 K and 296 K in both film and solution. The photophysical properties of R–M and S–M were investigated in detail with a joint experimental and theoretical study, in order to reveal the effects of chirality on the π-conjugated chiral systems. Higher photoluminescent quantum efficiency and better PL spectra purity in solid film of R–M were observed and discussed

Radionuclide release from spent fuel under geologic disposal conditions: An overview of experimental and theoretical work through 1985

Energy Technology Data Exchange (ETDEWEB)

Reimus, P.W.; Simonson, S.A.

1988-04-01

This report presents an overview of experimental and theoretical work on radionuclide release from spent fuel and uranium dioxide (UO/sub 2/) under geologic disposal conditions. The purpose of the report is to provide a source book of information that can be used to develop models that describe radionuclide release from spent fuel waste packages. Modeling activities of this nature will be conducted within the Waste Package Program (WPP) of the Department of Energy's Salt Repository Project (SRP). The topics discussed include experimental methods for investigating radionuclide release, how results have been reported from radionuclide release experiments, theoretical studies of UO/sub 2/ and actinide solubility, results of experimental studies of radionuclide release from spent fuel and UO/sub 2/ (i.e., the effects of different variables on radionuclide release), characteristics of spent fuel pertinent to radionuclide release, and status of modeling of radionuclide release from spent fuel. Appendix A presents tables of data from spent fuel radionuclide release experiments. These data have been digitized from graphs that appear in the literature. An annotated bibliography of literature on spent fuel characterization is provided in Appendix B.

Theoretical Limits of Lunar Vision Aided Navigation with Inertial Navigation System

Science.gov (United States)

2015-03-26

THEORETICAL LIMITS OF LUNAR VISION AIDED NAVIGATION WITH INERTIAL NAVIGATION SYSTEM THESIS David W. Jones, Capt, USAF AFIT-ENG-MS-15-M-020 DEPARTMENT...Government and is not subject to copyright protection in the United States. AFIT-ENG-MS-15-M-020 THEORETICAL LIMITS OF LUNAR VISION AIDED NAVIGATION WITH...DISTRIBUTION UNLIMITED. AFIT-ENG-MS-15-M-020 THEORETICAL LIMITS OF LUNAR VISION AIDED NAVIGATION WITH INERTIAL NAVIGATION SYSTEM THESIS David W. Jones

Harmless survey of the theoretical situation in the high temperature superconductivity

International Nuclear Information System (INIS)

Gorkov, L.P.

1989-01-01

The theoretical understanding of the new superconductors progresses slowly despite the large amount of publications. The intention of this paper is to show that partially this is so because a number of key problems remain unresolved experimentally. Meanwhile, some of the recent findings point out in the direction which, if correct, may drastically change theoretical views. Before the authors discuss these new experimental results, a brief overview of the different theoretical approaches is given below

EVOLUTION OF THEORETICAL AND METHODOLOGICAL FOUNDATIONS OF COMPARATIVE ECONOMICS

OpenAIRE

N. Grazhevska

2014-01-01

The article reveals the evolution stages of theoretical and methodological foundations of comparative economics. The author highlights algorithms of comparative analysis as well as theoretical and methodological limitations of four research programs of the new comparative economics. The article justifies the necessity of a comprehensive comparative study of the major trends and contradictions in the development of national economies in the era of globalization.

EVOLUTION OF THEORETICAL AND METHODOLOGICAL FOUNDATIONS OF COMPARATIVE ECONOMICS

Directory of Open Access Journals (Sweden)

N. Grazhevska

2014-12-01

Full Text Available The article reveals the evolution stages of theoretical and methodological foundations of comparative economics. The author highlights algorithms of comparative analysis as well as theoretical and methodological limitations of four research programs of the new comparative economics. The article justifies the necessity of a comprehensive comparative study of the major trends and contradictions in the development of national economies in the era of globalization.

Information-theoretic characterization of dynamic energy systems

Science.gov (United States)

Bevis, Troy Lawson

The latter half of the 20th century saw tremendous growth in nearly every aspect of civilization. From the internet to transportation, the various infrastructures relied upon by society has become exponentially more complex. Energy systems are no exception, and today the power grid is one of the largest infrastructures in the history of the world. The growing infrastructure has led to an increase in not only the amount of energy produced, but also an increase in the expectations of the energy systems themselves. The need for a power grid that is reliable, secure, and efficient is apparent, and there have been several initiatives to provide such a system. These increases in expectations have led to a growth in the renewable energy sources that are being integrated into the grid, a change that increases efficiency and disperses the generation throughout the system. Although this change in the grid infrastructure is beneficial, it leads to grand challenges in system level control and operation. As the number of sources increases and becomes geographically distributed, the control systems are no longer local to the system. This means that communication networks must be enhanced to support multiple devices that must communicate reliably. A common solution to these new systems is to use wide area networks for the communication network, as opposed to point-to-point communication. Although the wide area network will support a large number of devices, it generally comes with a compromise in the form of latency in the communication system. Now the device controller has latency injected into the feedback loop of the system. Also, renewable energy sources are largely non-dispatchable generation. That is, they are never guaranteed to be online and supplying the demanded energy. As renewable generation is typically modeled as stochastic process, it would useful to include this behavior in the control system algorithms. The combination of communication latency and stochastic sources are compounded by the dynamics of the grid itself. Loads are constantly changing, as well as the sources; this can sometimes lead to a quick change in system states. There is a need for a metric to be able to take into consideration all of the factors detailed above; it needs to be able to take into consideration the amount of information that is available in the system and the rate that the information is losing its value. In a dynamic system, the information is only valid for a length of time, and the controller must be able to take into account the decay of currently held information. This thesis will present the information theory metrics in a way that is useful for application to dynamic energy systems. A test case involving synchronization of several generators is presented for analysis and application of the theory. The objective is to synchronize all the generators and connect them to a common bus. As the phase shift of each generator is a random process, the effects of latency and information decay can be directly observed. The results of the experiments clearly show that the expected outcomes are observed and that entropy and information theory is a valid metric for timing requirement extraction.

Game-theoretic characterization of the Gurarii space

Czech Academy of Sciences Publication Activity Database

Kubiś, Wieslaw

2018-01-01

Roč. 110, č. 1 (2018), s. 53-59 ISSN 0003-889X R&D Projects: GA ČR(CZ) GA17-27844S Institutional support: RVO:67985840 Keywords : normed space * Banach–Mazur game * Gurarii space Subject RIV: BA - General Mathematics OBOR OECD: Pure mathematics Impact factor: 0.591, year: 2016 https://link.springer.com/article/10.1007%2Fs00013-017-1088-2

Game-theoretic characterization of the Gurarii space

Czech Academy of Sciences Publication Activity Database

Kubiś, Wieslaw

2018-01-01

Roč. 110, č. 1 (2018), s. 53-59 ISSN 0003-889X R&D Projects: GA ČR(CZ) GA17-27844S Institutional support: RVO:67985840 Keywords : normed space * Banach–Mazur game * Gurarii space Subject RIV: BA - General Mathematics OBOR OECD: Pure mathematics Impact factor: 0.591, year: 2016 https://link.springer.com/ article /10.1007%2Fs00013-017-1088-2

Theoretical Foundations of Active Learning

Science.gov (United States)

2009-05-01

I study the informational complexity of active learning in a statistical learning theory framework. Specifically, I derive bounds on the rates of...convergence achievable by active learning , under various noise models and under general conditions on the hypothesis class. I also study the theoretical...advantages of active learning over passive learning, and develop procedures for transforming passive learning algorithms into active learning algorithms

Theoretical analysis of rolled joints

International Nuclear Information System (INIS)

Sinha, R.K.

1975-01-01

A procedure for theoretically analysing the case of an externally restrained sandwich joint formed by a hypothetical uniform hydrostatic expansion process is outlined. Reference is made to a computer program based on this theory. Results illustrating the effect of major joint variables on residual contact pressure are presented and analysed. The applicability and limitations of this theory are discussed. (author)

Supercomputer requirements for theoretical chemistry

International Nuclear Information System (INIS)

Walker, R.B.; Hay, P.J.; Galbraith, H.W.

1980-01-01

Many problems important to the theoretical chemist would, if implemented in their full complexity, strain the capabilities of today's most powerful computers. Several such problems are now being implemented on the CRAY-1 computer at Los Alamos. Examples of these problems are taken from the fields of molecular electronic structure calculations, quantum reactive scattering calculations, and quantum optics. 12 figures

A combined experimental and theoretical study

Indian Academy of Sciences (India)

A combined theoretical and experimental study was also performed, which demonstrated that the clus- ters 1–3 with ... silica gel TLC plates (MERCK TLC Plates). The NMR .... tronic μ3-Se and maintains the same number of clus- ter valance ...

Theoretical Status of the RHIC Program

International Nuclear Information System (INIS)

Jalilian-Marian, Jamal

2006-01-01

Since the beginning of its operation, the Relativistic Heavy Ion Collider (RHIC) at the Brookhaven National Lab has produced a wealth of exciting and interesting results. I give a brief overview of the theoretical aspects of the main results from the RHIC program

Theoretical origin of quark mass matrices

International Nuclear Information System (INIS)

Mohapatra, R.N.

1987-01-01

This paper presents the theoretical origin of specific quark mass matrices in the grand unified theories. The author discusses the first natural derivation of the Stech-type mass matrix in unified gauge theories. A solution to the strong CP-problem is provided

Optimality-theoretic pragmatics meets experimental pragmatics

NARCIS (Netherlands)

Blutner, R.; Benz, A.; Blutner, R.

2009-01-01

The main concern of this article is to discuss some recent findings concerning the psychological reality of optimality-theoretic pragmatics and its central part - bidirectional optimization. A present challenge is to close the gap between experimental pragmatics and neo-Gricean theories of

Methodology, theoretical framework and scholarly significance: An ...

African Journals Online (AJOL)

Methodology, theoretical framework and scholarly significance: An overview ... AFRICAN JOURNALS ONLINE (AJOL) · Journals · Advanced Search ... Keywords: Legal Research, Methodology, Theory, Pedagogy, Legal Training, Scholarship ...

Theoretical framework of community education improvement

Directory of Open Access Journals (Sweden)

Zaúl Brizuela Castillo

2015-05-01

Full Text Available The paper explains the connection between the approach selected for the analysis and development of community education and the contradictions manifested in its theoretical and practical comprehension. As a result, a comprehensive model for community education, describing the theoretical and methodological framework to improve community education, is devised. This framework is based on a conscious organizing of educative influences applied to the regular task of the community under the coordinate action of social institutions and organization that promote the transformational action of the neighborhood assuming a protagonist role in the improvement of the quality of live and morals related to the socialism updating process. The comprehensive model was proved experimentally at District 59 of San Miguel town; the transformation of the community was scientifically registered together with the information gather by means of observation and interviewing. The findings proved the pertinence and feasibility of the proposed model.

Hybrid rocket engine, theoretical model and experiment

Science.gov (United States)

Chelaru, Teodor-Viorel; Mingireanu, Florin

2011-06-01

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

Theoretical astrophysics an introduction

CERN Document Server

Bartelmann, Matthias

2013-01-01

A concise yet comprehensive introduction to the central theoretical concepts of modern astrophysics, presenting hydrodynamics, radiation, and stellar dynamics all in one textbook. Adopting a modular structure, the author illustrates a small number of fundamental physical methods and principles, which are sufficient to describe and understand a wide range of seemingly very diverse astrophysical phenomena and processes. For example, the formulae that define the macroscopic behavior of stellar systems are all derived in the same way from the microscopic distribution function. This function it

X ray reflection masks: Manufacturing, characterization and first tests

Science.gov (United States)

Rahn, Stephen

1992-09-01

SXPL (Soft X-ray Projection Lithography) multilayer mirrors are characterized, laterally structured and then used as reflection masks in a projecting lithography procedure. Mo/Si-multilayer mirrors with a 2d in the region of 14 nm were characterized by Cu-k(alpha) grazing incidence as well as soft X-ray normal incidence reflectivity measurements. The multilayer mirrors were patterned by reactive ion etching with CF4 using a photoresist as etch mask, thus producing X-ray reflection masks. The masks were tested at the synchrotron radiation laboratory of the electron accelerator ELSA. A double crystal X-ray monochromator was modified so as to allow about 0.5 sq cm of the reflection mask to be illuminated by white synchrotron radiation. The reflected patterns were projected (with an energy of 100 eV) onto a resist and structure sizes down to 8 micrometers were nicely reproduced. Smaller structures were distorted by Fresnel-diffraction. The theoretically calculated diffraction images agree very well with the observed images.

Towards a theoretical framework for analysing organisational processes

DEFF Research Database (Denmark)

Rocha, Robson Silva

2003-01-01

In this paper, I discuss how a theoretical framework can be build to analyse socialprocesses of transformation, making the link between macro and micro processes, inwhich this dichotomy can be overcome. The aim of this theoretical framework is toaccount for the transformation in societal...... characteristics and changes in actors' strategiesat micro level, in a way that links macro changes and micro processes - the cognitivestructures of the individual and social structures of the society. In order to build this framework, I draw from the figuration sociology of Norbert Elias, the praxeologia of...

[The contribution of L.G. Ramensky theoretical legacy to modern vegetation science (to the 130 anniversary of the scientist's birth)].

Science.gov (United States)

Mirkin, B M; Naumova, L G

2015-01-01

L.G. Ramensky (1884-1953) was an outstanding Soviet geobotanist of the first part of XX century. Considered is his theoretical legacy and its contribution to modern vegetation science. L.G. Ramensky formulated the principle of vegetation continuum based on which the modern paradigm of vegetation science has been put into shape. The scientist made a contribution to the development of such important theoretical conceptions as types of plant strategy, coenosis and coenobiosis (coexistence of species), patterns of interannual variability in plant communities, ecological successions. The unique ecological scales were established by L.G. Ramensky that characterize the distribution of 1400 species over the gradients of soil moistening, richness, and salinization as well as moistening variability, pastoral digression, and alluvial intensity. He came out against mechanistic notions by V.N. Sukachev on a biogeocoenosis structure. The scientist did not offer his own method of plant communities classification but his well-reasoned criticism of dominant classification played a great role in adoption of floristical classification principles (Braun-Blanquet approach) by phytocenology in our country.

On the road to metallic nanoparticles by rational design: bridging the gap between atomic-level theoretical modeling and reality by total scattering experiments

Science.gov (United States)

Prasai, Binay; Wilson, A. R.; Wiley, B. J.; Ren, Y.; Petkov, Valeri

2015-10-01

The extent to which current theoretical modeling alone can reveal real-world metallic nanoparticles (NPs) at the atomic level was scrutinized and demonstrated to be insufficient and how it can be improved by using a pragmatic approach involving straightforward experiments is shown. In particular, 4 to 6 nm in size silica supported Au100-xPdx (x = 30, 46 and 58) explored for catalytic applications is characterized structurally by total scattering experiments including high-energy synchrotron X-ray diffraction (XRD) coupled to atomic pair distribution function (PDF) analysis. Atomic-level models for the NPs are built by molecular dynamics simulations based on the archetypal for current theoretical modeling Sutton-Chen (SC) method. Models are matched against independent experimental data and are demonstrated to be inaccurate unless their theoretical foundation, i.e. the SC method, is supplemented with basic yet crucial information on the length and strength of metal-to-metal bonds and, when necessary, structural disorder in the actual NPs studied. An atomic PDF-based approach for accessing such information and implementing it in theoretical modeling is put forward. For completeness, the approach is concisely demonstrated on 15 nm in size water-dispersed Au particles explored for bio-medical applications and 16 nm in size hexane-dispersed Fe48Pd52 particles explored for magnetic applications as well. It is argued that when ``tuned up'' against experiments relevant to metals and alloys confined to nanoscale dimensions, such as total scattering coupled to atomic PDF analysis, rather than by mere intuition and/or against data for the respective solids, atomic-level theoretical modeling can provide a sound understanding of the synthesis-structure-property relationships in real-world metallic NPs. Ultimately this can help advance nanoscience and technology a step closer to producing metallic NPs by rational design.The extent to which current theoretical modeling alone can

THEORETICAL ASPECTS OF FORMATION OF SOCIO-PROFESSIONAL SELF-DETERMINATION OF LEARNERS AT EDUCATION ESTABLISHMENTS

Directory of Open Access Journals (Sweden)

Alla Ya. Zhurkina

2016-03-01

Full Text Available Introduction: the article reveals the theoretical aspects in formation of socio-professional self-determination of learners in education institutions. The emphasis is on interdisciplinary links, integration approaches in the study of problems of self-determination. Materials and Methods: the article was written using a number of methods of theoretical pedagogical study, allowing mental penetration into the essence of the phenomenon under study teacher: analysis, synthesis, comparison, generalization method of investigating causal relationships. Results: the authors reveal the essence of the socio-professional self-determination and present grounds for separation of this concept out from the pyramid of the terms that characterise the description of the career choice process. The article substantiates the social orientation of the act of choosing a profession. It argues that career choice affects the future social position. Knowledge of theoretical bases of process of socioprofessional self-determination is very important for preparation of children for conscious career choices. Special attention is paid to the regularities, principles and f actors of this process. Discussion and Conclusions: giving a thorough account of internal and external factors of socio-professional self-determination, the authors propose to consider them solely in the system, with its inherent dynamics and the inextricable connection with the environment, suggest that changes in the social environment always entail changes in the system of factors. The article is concerned with the problem of contradictions of the process of formation of socio-professional self-determination. The authors highlight the leading role of pedagogical support in the process of socio-professional self-determination of a student’s personality, analyse modern approaches to the concept of pedagogical support. The authors characterize the educational support system as a professional educator focused

Theoretical resources for a globalised bioethics.

Science.gov (United States)

Verkerk, Marian A; Lindemann, Hilde

2011-02-01

In an age of global capitalism, pandemics, far-flung biobanks, multinational drug trials and telemedicine it is impossible for bioethicists to ignore the global dimensions of their field. However, if they are to do good work on the issues that globalisation requires of them, they need theoretical resources that are up to the task. This paper identifies four distinct understandings of 'globalised' in the bioethics literature: (1) a focus on global issues; (2) an attempt to develop a universal ethical theory that can transcend cultural differences; (3) an awareness of how bioethics itself has expanded, with new centres and journals emerging in nearly every corner of the globe; (4) a concern to avoid cultural imperialism in encounters with other societies. Each of these approaches to globalisation has some merit, as will be shown. The difficulty with them is that the standard theoretical tools on which they rely are not designed for cross-cultural ethical reflection. As a result, they leave important considerations hidden. A set of theoretical resources is proposed to deal with the moral puzzles of globalisation. Abandoning idealised moral theory, a normative framework is developed that is sensitive enough to account for differences without losing the broader context in which ethical issues arise. An empirically nourished, self-reflexive, socially inquisitive, politically critical and inclusive ethics allows bioethicists the flexibility they need to pick up on the morally relevant particulars of this situation here without losing sight of the broader cultural contexts in which it all takes place.

Theoretical-methodical Fundamentals of industrial marketing research

OpenAIRE

Butenko, N.

2009-01-01

The article proves the necessity to research theoretical and methodical fundamentals of industrial marketing and defines main key aspects of relationship management with the customers on industrial market.

Introduction: theoretical framework and research agenda

NARCIS (Netherlands)

Zeitlin, J.; Zeitlin, J.

2015-01-01

This chapter introduces the theoretical framework and research agenda of the book. It provides an overview of the three contemporaneous trends from which the book departs: the development of experimentalist governance within the EU; the EU’s efforts to extend its rules, norms, standards, and

A theoretical framework of organizational change

NARCIS (Netherlands)

Jacobs, G.; Polos, L.; van Witteloostuijn, A.; Christe-Zyse, J.

2013-01-01

Purpose – Organizational change is a risky endeavour. Most change initiatives fall short on their goals and produce high opportunity and process costs, which at times outweigh the content benefits of organizational change. This paper seeks to develop a framework, offering a theoretical toolbox to

System identification with information theoretic criteria

NARCIS (Netherlands)

A.A. Stoorvogel; J.H. van Schuppen (Jan)

1995-01-01

textabstractAttention is focused in this paper on the approximation problem of system identification with information theoretic criteria. For a class of problems it is shown that the criterion of mutual information rate is identical to the criterion of exponential-of-quadratic cost and to

5. Brazilian Symposium on theoretical physics

International Nuclear Information System (INIS)

Ferreira, E.

1975-01-01

Some aspects of several fields of theoretical physics are discussed, such as atomic nucleus, solid state, nuclear theory, elementary particles and others, some of the theories presented are treated quantum mechanically, and other classically. Most of the papers are of a didatic character [pt

Theoretical Studies of Nanoclusters (Briefing Charts)

Science.gov (United States)

2015-07-23

nanoclusters. However, scanning transmission electron microscopy ( STEM ) measures show cluster inversion occurred to produce MgyCux(!) a) copper atoms b...methane (née CLL -1) as a potential explosive ingredient: a theoretical study”, Propellants, Explosives, Pyrotechnics 38, 9-13 (2013). Jesus Paulo L

Theoretical determination of the neutron detection efficiency of plastic track detectors. Pt. 1

International Nuclear Information System (INIS)

Pretzsch, G.

1982-01-01

A theoretical model to determine the neutron detection efficiency of organic solid state nuclear track detectors without external radiator is described. The model involves the following calculation steps: production of heavy charged particles within the detector volume, characterization of the charged particles by appropriate physical quantities, application of suitable registration criteria, formation of etch pits. The etch pits formed are described by means of a distribution function which is doubly differential in both diameter and depth of the etch pits. The distribution function serves as the input value for the calculation of the detection efficiency. The detection efficiency is defined as the measured effect per neutron fluence. Hence it depends on the evaluation technique considered. The calculation of the distribution function is carried out for cellulose triacetate. The determination of the concrete detection efficiency using the light microscope and light transmission measurements as the evaluation technique will be described in further publications. (orig.)

Actual and theoretical gas consumption in Dutch dwellings: What causes the differences?

International Nuclear Information System (INIS)

Majcen, Daša; Itard, Laure; Visscher, Henk

2013-01-01

Energy labels in buildings are awarded based on theoretical gas and electricity consumption based on dwelling's physical characteristics. Prior to this research, a large-scale study was conducted in The Netherlands comparing theoretical energy use with data on actual energy use revealing substantial discrepancies (Majcen et al., 2013). This study uses identical energy label data, supplemented with additional data sources in order to reveal how different parameters influence theoretical and actual consumptions gas and electricity. Analysis is conducted through descriptive statistics and regression analysis. Regression analysis explained far less of the variation in the actual consumption than in the theoretical and has shown that variables such as floor area, ownership type, salary and the value of the house, which predicted a high degree of change in actual gas consumption, were insignificant (ownership, salary, value) or had a minor impact on theoretical consumption (floor area). Since some possibly fundamental variables were unavailable for regression analysis, we also conducted a sensitivity study of theoretical gas consumption. It showed that average indoor temperature, ventilation rate and accuracy of U-value have a large influence on the theoretical gas consumption; whereas the number of occupants and internal heat load have a rather limited impact. - Highlights: • Floor area, ownership, salary and value predict the change in actual gas use well. • Mentioned variables are insignificant or have small impact on theoretical use. • Energy consumption of less energy efficient systems is overestimated. • Accurate model assumptions and inspections would reduce the discrepancies. • Big discrepancies stem from misassumption of temperature, heated floor area, U values

Topics in Theoretical Physics

International Nuclear Information System (INIS)

Cohen, Andrew; Schmaltz, Martin; Katz, Emmanuel; Rebbi, Claudio; Glashow, Sheldon; Brower, Richard; Pi, So-Young

2016-01-01

This award supported a broadly based research effort in theoretical particle physics, including research aimed at uncovering the laws of nature at short (subatomic) and long (cosmological) distances. These theoretical developments apply to experiments in laboratories such as CERN, the facility that operates the Large Hadron Collider outside Geneva, as well as to cosmological investigations done using telescopes and satellites. The results reported here apply to physics beyond the so-called Standard Model of particle physics; physics of high energy collisions such as those observed at the Large Hadron Collider; theoretical and mathematical tools and frameworks for describing the laws of nature at short distances; cosmology and astrophysics; and analytic and computational methods to solve theories of short distance physics. Some specific research accomplishments include + Theories of the electroweak interactions, the forces that give rise to many forms of radioactive decay; + Physics of the recently discovered Higgs boson. + Models and phenomenology of dark matter, the mysterious component of the universe, that has so far been detected only by its gravitational effects. + High energy particles in astrophysics and cosmology. + Algorithmic research and Computational methods for physics of and beyond the Standard Model. + Theory and applications of relativity and its possible limitations. + Topological effects in field theory and cosmology. + Conformally invariant systems and AdS/CFT. This award also supported significant training of students and postdoctoral fellows to lead the research effort in particle theory for the coming decades. These students and fellows worked closely with other members of the group as well as theoretical and experimental colleagues throughout the physics community. Many of the research projects funded by this grant arose in response to recently obtained experimental results in the areas of particle physics and cosmology. We describe a few of

Topics in Theoretical Physics

Energy Technology Data Exchange (ETDEWEB)

Cohen, Andrew [Boston Univ., MA (United States); Schmaltz, Martin [Boston Univ., MA (United States); Katz, Emmanuel [Boston Univ., MA (United States); Rebbi, Claudio [Boston Univ., MA (United States); Glashow, Sheldon [Boston Univ., MA (United States); Brower, Richard [Boston Univ., MA (United States); Pi, So-Young [Boston Univ., MA (United States)

2016-09-30

This award supported a broadly based research effort in theoretical particle physics, including research aimed at uncovering the laws of nature at short (subatomic) and long (cosmological) distances. These theoretical developments apply to experiments in laboratories such as CERN, the facility that operates the Large Hadron Collider outside Geneva, as well as to cosmological investigations done using telescopes and satellites. The results reported here apply to physics beyond the so-called Standard Model of particle physics; physics of high energy collisions such as those observed at the Large Hadron Collider; theoretical and mathematical tools and frameworks for describing the laws of nature at short distances; cosmology and astrophysics; and analytic and computational methods to solve theories of short distance physics. Some specific research accomplishments include + Theories of the electroweak interactions, the forces that give rise to many forms of radioactive decay; + Physics of the recently discovered Higgs boson. + Models and phenomenology of dark matter, the mysterious component of the universe, that has so far been detected only by its gravitational effects. + High energy particles in astrophysics and cosmology. + Algorithmic research and Computational methods for physics of and beyond the Standard Model. + Theory and applications of relativity and its possible limitations. + Topological effects in field theory and cosmology. + Conformally invariant systems and AdS/CFT. This award also supported significant training of students and postdoctoral fellows to lead the research effort in particle theory for the coming decades. These students and fellows worked closely with other members of the group as well as theoretical and experimental colleagues throughout the physics community. Many of the research projects funded by this grant arose in response to recently obtained experimental results in the areas of particle physics and cosmology. We describe a few of

Theoretical value of psychological testing.

Science.gov (United States)

Shapiro, David

2012-01-01

Apart from their diagnostic value, psychological tests, especially the Rorschach test, have an important theoretical value for understanding psychopathology. They present a picture of a living person, in contrast to a picture of forces and agencies within the person. This rests on 2 advantages of tests over the usual psychiatric and psychoanalytic interviews: Tests are ahistorical and they present information primarily of a formal kind.

Theoretical studies on core-level spectra of solids

International Nuclear Information System (INIS)

Kotani, Akio

1995-01-01

I present a review on theoretical studies of core-level spectra (CLS) in solids. In CLS, the dynamical response of outer electrons to a core hole is reflected through the screening of core hole potential. Impurity Anderson model (IAM) or cluster model is successfully applied to the analysis of X-ray photoemission spectra (XPS) and X-ray absorption spectra (XAS) in f and d electron systems, where the f and d electron states are hybridized with the other valence or conduction electron states. The effect of the core-hole potential in the final state of XPS and XAS plays an important role, as well as the solid state hybridization and intra-atomic multiplet coupling effects. As typical examples, the calculated results for XPS of rare-earth compounds and transition metal compounds are shown, and some discussions are given. As a subject of remarkable progress with high brightness synchrotron radiation sources, I discuss some theoretical aspects of X-ray emission spectra (XES) and their resonant enhancement at the X-ray absorption threshold. Some experimental data and their theoretical analysis are also given. (author)

Quantification of the electrical anisotropy in the pro­cess of numerical modelling for hydrogeological characterization

Science.gov (United States)

Gernez, S.; Bouchedda, A.; Gloaguen, E.; Paradis, D.

2017-12-01

In order to understand groundwater flow and contaminant transport in the subsurface, it is important to characterize accurately its permeability. Hydrogeophysics, which involves the use of geophysical data to infer the hydraulic properties of the subsurface, is a relatively new geoscience field that is promising to improve hydrogeological characterization. Amongst existing geophysical methods, Electrical Resistivity Tomography (ERT), that can cover a large continuous underground surface or volume, has been widely applied. The inversed electrical resistivities obtained are related to the permeabilities by different means and the resistivity anisotropy should theoretically be a proxy to the permeability anisotropy. However, the existing hydrogeophysical inversion tools usually do not take into account anisotropy. In this paper, we present an anisotropic forward- and inverse-problem 2.5D finite-differences electrical study, which allows to produce improved anisotropic permeability characterization models. We first detail the theoretical basis of the anisotropic ERT, which introduces a resistivity tensor in place of a scalar, and its numerical implementation. After that, we build a synthetic case presenting a simple but representative geological structure in two horizontal homogeneous and anisotropic beds: the numerical forward modelling shows a difference of less than 1% with the analytical solution; the inverse modelling is able to reproduce the initial structure well, with resistivity values close to the initial synthetic model (see attached figure). We show that by using both surface and single-borehole arrays, we overcome the equivalence principle making sure that a unique solution arises. The latter cannot be obtained when considering the media isotropic as typically assumed with existing inversion tools. Finally, we discuss the consequences of the integration of anisotropy in the data-integrated characterization of the permeability. We show that it has a

Review of theoretical results

International Nuclear Information System (INIS)

Barrett, R.C.

1979-01-01

Nowadays the 'experimental' charge densities are produced with convincing error estimates due to new methods and techniques. In addition the accuracy of those experiments means that r.m.s. radii are known within a few hundredths of a fermi. Because of that accuracy the theorists are left far behind. In order to show which theoretical possiblities exist at the moment we will discuss the single particle shell model and the Hartree-Fock or mean field approximation. Corrections to the mean field approximation are described. Finally, some examples and conclusions are presented. (KBE)

Information theoretic preattentive saliency

DEFF Research Database (Denmark)

Loog, Marco

2011-01-01

Employing an information theoretic operational definition of bottom-up attention from the field of computational visual perception a very general expression for saliency is provided. As opposed to many of the current approaches to determining a saliency map there is no need for an explicit data...... of which features, image information is described. We illustrate our result by determining a few specific saliency maps based on particular choices of features. One of them makes the link with the mapping underlying well-known Harris interest points, which is a result recently obtained in isolation...

Theoretical high energy physics

International Nuclear Information System (INIS)

Lee, T.D.

1991-01-01

This report discusses theoretical research in high energy physics at Columbia University. Some of the research topics discussed are: quantum chromodynamics with dynamical fermions; lattice gauge theory; scattering of neutrinos by photons; atomic physics constraints on the properties of ultralight-ultraweak gauge bosons; black holes; Chern- Simons physics; S-channel theory of superconductivity; charged boson system; gluon-gluon interactions; high energy scattering in the presence of instantons; anyon physics; causality constraints on primordial magnetic manopoles; charged black holes with scalar hair; properties of Chern-Aimona-Higgs solitons; and extended inflationary universe

Theoretical solid state physics

CERN Document Server

Haug, Albert

2013-01-01

Theoretical Solid State Physics, Volume 1 focuses on the study of solid state physics. The volume first takes a look at the basic concepts and structures of solid state physics, including potential energies of solids, concept and classification of solids, and crystal structure. The book then explains single-electron approximation wherein the methods for calculating energy bands; electron in the field of crystal atoms; laws of motion of the electrons in solids; and electron statistics are discussed. The text describes general forms of solutions and relationships, including collective electron i

Theoretical Optics An Introduction

CERN Document Server

Römer, Hartmann

2004-01-01

Starting from basic electrodynamics, this volume provides a solid, yet concise introduction to theoretical optics, containing topics such as nonlinear optics, light-matter interaction, and modern topics in quantum optics, including entanglement, cryptography, and quantum computation. The author, with many years of experience in teaching and research, goes way beyond the scope of traditional lectures, enabling readers to keep up with the current state of knowledge. Both content and presentation make it essential reading for graduate and phD students as well as a valuable reference for researche

A theoretical framework to support research of health service innovation.

Science.gov (United States)

Fox, Amanda; Gardner, Glenn; Osborne, Sonya

2015-02-01

Health service managers and policy makers are increasingly concerned about the sustainability of innovations implemented in health care settings. The increasing demand on health services requires that innovations are both effective and sustainable; however, research in this field is limited, with multiple disciplines, approaches and paradigms influencing the field. These variations prevent a cohesive approach, and therefore the accumulation of research findings, in the development of a body of knowledge. The purpose of this paper is to provide a thorough examination of the research findings and provide an appropriate theoretical framework to examine sustainability of health service innovation. This paper presents an integrative review of the literature available in relation to sustainability of health service innovation and provides the development of a theoretical framework based on integration and synthesis of the literature. A theoretical framework serves to guide research, determine variables, influence data analysis and is central to the quest for ongoing knowledge development. This research outlines the sustainability of innovation framework; a theoretical framework suitable for examining the sustainability of health service innovation. If left unaddressed, health services research will continue in an ad hoc manner, preventing full utilisation of outcomes, recommendations and knowledge for effective provision of health services. The sustainability of innovation theoretical framework provides an operational basis upon which reliable future research can be conducted.

improving utilization of conceptual and theoretical framework

African Journals Online (AJOL)

DR. MRS. AKPABIO

KEYWORDS: Conceptual, Framework, Nursing, Research, Theoretical. INTRODUCTION ... frameworks, define the concepts in the framework and apply them .... abstraction; clinical utility and perspective on the issues of interest. Thus, before ...

Comments on 'An information-theoretic basis for uncertainty analysis: application to the QUASAR severe accident study' by S.D. Unwin, E.G. Cazzoli, R.E. Davis and others, and 'Uncertainty characterization of data for probabilistic risk assessment' by R.A. Bari and C.K. Park

International Nuclear Information System (INIS)

Cooke, R.M.

1989-01-01

Comments on papers by Bari and Park (Uncertainty Characterization of Data for probabilistic risk assessment) and Unwin et al (An information-theoretic Basis for Uncertainty Analysis) are made. These raise issues on the work expounded. The main one is that entropy is not a proper measure of uncertainty, especially for a continuous variable, mainly because the entropy for a continuous distribution is not invariant and can be negative. The use of expert opinion and the method proposed for evaluating uncertainty are discussed. One comment makes three points, first good elicitation practice is more useful than a few constraints on probability distributions, second the maximum entropy approach can be a useful addition to good elicitation practice, third that the maximum entropy approach is misused. (UK)

Child Language Acquisition: Contrasting Theoretical Approaches

Science.gov (United States)

Ambridge, Ben; Lieven, Elena V. M.

2011-01-01

Is children's language acquisition based on innate linguistic structures or built from cognitive and communicative skills? This book summarises the major theoretical debates in all of the core domains of child language acquisition research (phonology, word-learning, inflectional morphology, syntax and binding) and includes a complete introduction…

Theoretical resources for a globalised bioethics

NARCIS (Netherlands)

Verkerk, Marian A.; Lindemann, Hilde

In an age of global capitalism, pandemics, far-flung biobanks, multinational drug trials and telemedicine it is impossible for bioethicists to ignore the global dimensions of their field. However, if they are to do good work on the issues that globalisation requires of them, they need theoretical

THEORETICAL ASPECTS OF INTERNAL FINANCIAL CONTROL

Directory of Open Access Journals (Sweden)

Dzhamilya F. Ismailova

2013-01-01

Full Text Available The article considers the theoretical aspects of internal financial control, summarizes the definition formulated by scientists and experts, analyzed for differences between incompany and intrafarm control. The article discusses the collapse of Enron, notes the general provisions of various types of financial control.

Electromagnetic nuclear life time - theoretical context

International Nuclear Information System (INIS)

Niez, J.J.

2000-01-01

One describes here the theoretical tools which are needed for evaluating the nuclear lifetime of a nucleus dipped into electromagnetic surroundings which are composed of electrons and photons. The case where this environment is a material or a cavity will be treated in a following report. (Author)

A theoretical model of semi-elliptic surface crack growth

Directory of Open Access Journals (Sweden)

Shi Kaikai

2014-06-01

Full Text Available A theoretical model of semi-elliptic surface crack growth based on the low cycle strain damage accumulation near the crack tip along the cracking direction and the Newman–Raju formula is developed. The crack is regarded as a sharp notch with a small curvature radius and the process zone is assumed to be the size of cyclic plastic zone. The modified Hutchinson, Rice and Rosengren (HRR formulations are used in the presented study. Assuming that the shape of surface crack front is controlled by two critical points: the deepest point and the surface point. The theoretical model is applied to semi-elliptic surface cracked Al 7075-T6 alloy plate under cyclic loading, and five different initial crack shapes are discussed in present study. Good agreement between experimental and theoretical results is obtained.

Foreign direct investment and economic growth: A theoretical framework

Directory of Open Access Journals (Sweden)

Edmore Mahembe

2014-05-01

Full Text Available The relationship between FDI and economic growth has attracted considerable attention over the years. Despite the important role played by FDI in economic growth, a number of policy-makers have not fully understood the theoretical linkage between FDI and economic growth. The aim of this paper, therefore, is to review the theoretical literature on the relationship between FDI and economic growth in a stylized fashion. The theoretical literature reviewed in this study show that FDI is a key contributor to the economic growth of the host country. FDI affects economic growth through two broad channels: (i FDI can encourage the adoption of new technologies in the production process through technological spillovers; and (ii FDI may stimulate knowledge transfers, both in terms of labour training and skill acquisition, and also by introducing alternative management practices and better organisational arrangements.

Evolution of Theoretical Perspectives in My Research

Science.gov (United States)

Otero, Valerie K.

2009-11-01

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

Game Theoretic Resolution of Water Conflicts

Science.gov (United States)

Tyagi, H.; Gosain, A. K.; Khosa, R.

2017-12-01

Water disputes are of multi-disciplinary nature and involve an array of natural, hydrological,social, political and economic issues. Operations Research based decision making methodshave been found to facilitate mathematical analysis of such multifaceted problems thatconsist of multiple stakeholders and their conflicting objectives. Game Theoretic techniqueslike Metagame and Hypergame Analysis can provide a framework for conceptualizing waterconflicts and envisaging their potential solutions. In the present research, firstly a Metagamemodel has been developed to identify range of plausible equilibrium outcomes for resolvingconflicts pertaining to water apportionments in a transboundary watercourse. Further, it hasbeen observed that the contenders often hide their strategies from other players to getfavorable water allocations. Consequently, there are widespread misinterpretations about thetactics of the competitors and contenders have to formulate their strategies entirely based ontheir perception about others. Accordingly, a Hypergame study has also been conducted tomodel the probable misperceptions that may exist amongst the river riparians. Thus, thecurrent study assesses the efficacy of Game Theoretic techniques as possible redressalmechanism for water conflicts.

Theoretical aspects of the equivalence principle

International Nuclear Information System (INIS)

Damour, Thibault

2012-01-01

We review several theoretical aspects of the equivalence principle (EP). We emphasize the unsatisfactory fact that the EP maintains the absolute character of the coupling constants of physics, while general relativity and its generalizations (Kaluza–Klein, …, string theory) suggest that all absolute structures should be replaced by dynamical entities. We discuss the EP-violation phenomenology of dilaton-like models, which is likely to be dominated by the linear superposition of two effects: a signal proportional to the nuclear Coulomb energy, related to the variation of the fine-structure constant, and a signal proportional to the surface nuclear binding energy, related to the variation of the light quark masses. We recall various theoretical arguments (including a recently proposed anthropic argument) suggesting that the EP be violated at a small, but not unmeasurably small level. This motivates the need for improved tests of the EP. These tests are probing new territories in physics that are related to deep, and mysterious, issues in fundamental physics. (paper)

Theoretical optical spectroscopy of complex systems

Energy Technology Data Exchange (ETDEWEB)

Conte, A. Mosca, E-mail: adriano.mosca.conte@roma2.infn.it [MIFP, NAST, ETSF,CNR INFM-SMC, Universitá di Roma Tor Vergata, Via della Ricerca Scientifica 1, Roma (Italy); Violante, C., E-mail: claudia.violante@roma2.infn.it [MIFP, NAST, ETSF,CNR INFM-SMC, Universitá di Roma Tor Vergata, Via della Ricerca Scientifica 1, Roma (Italy); Missori, M., E-mail: mauro.missori@isc.cnr.it [Istituto dei Sistemi Complessi, Consiglio Nazionale delle Ricerche, Via Salaria Km 29.300, 00016 Monterotondo Scalo (Rome) (Italy); Bechstedt, F., E-mail: bech@ifto.physik.uni-jena.de [Institut fur Festkorpertheorie und -optik, Friedrich-Schiller-Universitat, Max-Wien-Platz 1, 07743 Jena (Germany); Teodonio, L. [MIFP, NAST, ETSF,CNR INFM-SMC, Universitá di Roma Tor Vergata, Via della Ricerca Scientifica 1, Roma (Italy); Istituto centrale per il restauro e la conservazione del patrimonio archivistico e librario (IC-RCPAL), Italian Minister for Cultural Heritage, Via Milano 76, 00184 Rome (Italy); Ippoliti, E.; Carloni, P. [German Research School for Simulation Sciences, Julich (Germany); Guidoni, L., E-mail: leonardo.guidoni@univaq.it [Università degli Studi di L’Aquila, Dipartimento di Chimica e Materiali, Via Campo di Pile, 67100 L’Aquila (Italy); Pulci, O., E-mail: olivia.pulci@roma2.infn.it [MIFP, NAST, ETSF,CNR INFM-SMC, Universitá di Roma Tor Vergata, Via della Ricerca Scientifica 1, Roma (Italy)

2013-08-15

Highlights: ► We review some theoretical condensed matter ab initio spectroscopic computational techniques. ► We show several applications ranging from 0 to 3 dimensional systems. ► For each system studied, we show which kind of information it is possible to obtain by performing these calculations. -- Abstract: We review here some of the most reliable and efficient computational theoretical ab initio techniques for the prediction of optical and electronic spectroscopic properties and show some important applications to molecules, surfaces, and solids. We investigate the role of the solvent in the optical absorption spectrum of indole molecule. We study the excited-state properties of a photo-active minimal model molecule for the retinal of rhodopsin, responsible for vision mechanism in animals. We then show a study about spectroscopic properties of Si(1 1 1) surface. Finally we simulate a bulk system: paper, that is mainly made of cellulose, a pseudo-crystalline material representing 40% of annual biomass production in the Earth.

Information-theoretic lengths of Jacobi polynomials

Energy Technology Data Exchange (ETDEWEB)

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

2010-07-30

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

Theoretical optical spectroscopy of complex systems

International Nuclear Information System (INIS)

Conte, A. Mosca; Violante, C.; Missori, M.; Bechstedt, F.; Teodonio, L.; Ippoliti, E.; Carloni, P.; Guidoni, L.; Pulci, O.

2013-01-01

Highlights: ► We review some theoretical condensed matter ab initio spectroscopic computational techniques. ► We show several applications ranging from 0 to 3 dimensional systems. ► For each system studied, we show which kind of information it is possible to obtain by performing these calculations. -- Abstract: We review here some of the most reliable and efficient computational theoretical ab initio techniques for the prediction of optical and electronic spectroscopic properties and show some important applications to molecules, surfaces, and solids. We investigate the role of the solvent in the optical absorption spectrum of indole molecule. We study the excited-state properties of a photo-active minimal model molecule for the retinal of rhodopsin, responsible for vision mechanism in animals. We then show a study about spectroscopic properties of Si(1 1 1) surface. Finally we simulate a bulk system: paper, that is mainly made of cellulose, a pseudo-crystalline material representing 40% of annual biomass production in the Earth

Theoretical Division annual report, FY 1975

International Nuclear Information System (INIS)

Carruthers, P.A.

1976-02-01

This report presents an overview of the activities in the Theoretical Division and a summary of research highlights during FY 1975. It is intended to inform a wide audience about the theoretical work of the LASL and, therefore, contains introductory material which places recent advances in a broader context. The report is organized into two special interest reports: reactor safety research and the Advanced Research Committee, and 11 reports from the T-Division group leaders on the work of their respective groups. Main interests and responsibilities are outlined including the relationship of the group's work to the work of other T-Division groups and other divisions at the Laboratory. The description of research highlights for FY 1975 explains in a fairly simple, straightforward manner the major recent advances and their significance. Each group report is followed by a publication list for FY 1975 (330 references) and a list of talks given outside the Laboratory (140 references). 29 figures

Theoretical aspects of spatial-temporal modeling

CERN Document Server

Matsui, Tomoko

2015-01-01

This book provides a modern introductory tutorial on specialized theoretical aspects of spatial and temporal modeling. The areas covered involve a range of topics which reflect the diversity of this domain of research across a number of quantitative disciplines. For instance, the first chapter provides up-to-date coverage of particle association measures that underpin the theoretical properties of recently developed random set methods in space and time otherwise known as the class of probability hypothesis density framework (PHD filters). The second chapter gives an overview of recent advances in Monte Carlo methods for Bayesian filtering in high-dimensional spaces. In particular, the chapter explains how one may extend classical sequential Monte Carlo methods for filtering and static inference problems to high dimensions and big-data applications. The third chapter presents an overview of generalized families of processes that extend the class of Gaussian process models to heavy-tailed families known as alph...

Antimicrobial activity of TiO{sub 2}:Ag nanocrystalline heterostructures: Experimental and theoretical insights

Energy Technology Data Exchange (ETDEWEB)

André, Rafaela S. [UFSCar – Universidade Federal de São Carlos, Department of Chemistry, 13565-905 São Carlos, SP (Brazil); Zamperini, Camila A. [UNESP – Universidade Estadual Paulista, Instituto de Química, 14801-907 Araraquara, SP (Brazil); Mima, Ewerton G. [UNESP – Universidade Estadual Paulista, Escola de Odontologia de Araraquara, Departamento de Materias Odontológicos e Próteses Dentárias, 14801-903 Araraquara, SP (Brazil); Longo, Valéria M., E-mail: valeria.longo@liec.ufscar.br [USP – Universidade de São Paulo, Instituto de Física de São Carlos, 13560-970 São Carlos, SP (Brazil); Albuquerque, Anderson R. [UNESP – Universidade Estadual Paulista, Grupo de Modelagem e Simulação Molecular, P.O. Box 477, CEP 17033-360 Bauru, SP (Brazil); Instituto Federal de Educação, Ciência e Tecnologia do Sertão Pernambucano, IFSetão-PE, 56400-000 Floresta, PE (Brazil); Sambrano, Júlio R. [UNESP – Universidade Estadual Paulista, Grupo de Modelagem e Simulação Molecular, P.O. Box 477, CEP 17033-360 Bauru, SP (Brazil); and others

2015-09-28

Highlights: • Greener hydrothermal process to obtain nanocrystalline TiO{sub 2} anatase with Ag nanoparticles. • Antifungal effect against planktonic cells of C. albicans and Staphylococcus aureus. • DFT calculations of anatase TiO{sub 2} and metallic Ag. • Mechanism for the formation of reactive species at surface. - Abstract: We report the synthesis and characterization of silver-decorated titanium dioxide (TiO{sub 2}:Ag) nanoparticles, as well as a discussion of their antimicrobial activity. This material was synthesized by microwave-assisted hydrothermal treatment and characterized by complementary techniques. The minimum inhibitory concentration and minimum bactericidal/fungicidal concentration of TiO{sub 2}:Ag nanoparticles against planktonic and biofilm-forming strains of methicillin-resistant Staphylococcus aureus, Candida species (spp.) and the total biofilm mass were determined. The basis of the biological activity of TiO{sub 2}:Ag was investigated by electronic analysis of the material using theoretical quantum chemical calculations. In the proposed mechanism of action, the impregnated semiconductor donates electrons to the forbidden band gaps in the metal, generating point defects, with partially located electrons and holes at the surface, initiating a radical process involving the solvent and biological target. Our results suggest that this TiO{sub 2}:Ag nanomaterial has potential for use in the development of new therapeutic agents.

A Social-Cognitive Theoretical Framework for Examining Music Teacher Identity

Science.gov (United States)

McClellan, Edward

2017-01-01

The purpose of the study was to examine a diverse range of research literature to provide a social-cognitive theoretical framework as a foundation for definition of identity construction in the music teacher education program. The review of literature may reveal a theoretical framework based around tenets of commonly studied constructs in the…

Molecular characterization of a proteolysis-resistant lipase from Bacillus pumilus SG2

Directory of Open Access Journals (Sweden)

R. Sangeetha

2014-06-01

Full Text Available Proteolysis-resistant lipases can be well exploited by industrial processes which employ both lipase and protease as biocatalysts. A proteolysis resistant lipase from Bacillus pumilus SG2 was isolated, purified and characterized earlier. The lipase was resistant to native and commercial proteases. In the present work, we have characterized the lip gene which encodes the proteolysis-resistant lipase from Bacillus pumilus SG2. The parameters and structural details of lipase were analysed. The lip gene consisted of 650 bp. The experimental molecular weight of SG2 lipase was nearly double that of its theoretical molecular weight, thus suggesting the existence of the functional lipase as a covalent dimer. The proteolytic cleavage sites of the lipase would have been made inaccessible by dimerisation, thus rendering the lipase resistant to protease.

Theoretical development of atomic structure: Past, present and future

International Nuclear Information System (INIS)

Tiwary, S.N.

1994-11-01

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

Theoretical Molecular Biophysics

CERN Document Server

Scherer, Philipp

2010-01-01

"Theoretical Molecular Biophysics" is an advanced study book for students, shortly before or after completing undergraduate studies, in physics, chemistry or biology. It provides the tools for an understanding of elementary processes in biology, such as photosynthesis on a molecular level. A basic knowledge in mechanics, electrostatics, quantum theory and statistical physics is desirable. The reader will be exposed to basic concepts in modern biophysics such as entropic forces, phase separation, potentials of mean force, proton and electron transfer, heterogeneous reactions coherent and incoherent energy transfer as well as molecular motors. Basic concepts such as phase transitions of biopolymers, electrostatics, protonation equilibria, ion transport, radiationless transitions as well as energy- and electron transfer are discussed within the frame of simple models.

A queer-theoretical approach to community health psychology.

Science.gov (United States)

Easpaig, Bróna R Nic Giolla; Fryer, David M; Linn, Seònaid E; Humphrey, Rhianna H

2014-01-01

Queer-theoretical resources offer ways of productively rethinking how central concepts such as 'person-context', 'identity' and 'difference' may be understood for community health psychologists. This would require going beyond consideration of the problems with which queer theory is popularly associated to cautiously engage with the aspects of this work relevant to the promotion of collective practice and engaging with processes of marginalisation. In this article, we will draw upon and illustrate the queer-theoretical concepts of 'performativity' and 'cultural intelligibility' before moving towards a preliminary mapping of what a queer-informed approach to community health psychology might involve.

Sampling from a system-theoretic viewpoint

NARCIS (Netherlands)

Meinsma, Gjerrit; Mirkin, Leonid

2009-01-01

This paper studies a system-theoretic approach to the problem of reconstructing an analog signal from its samples. The idea, borrowed from earlier treatments in the control literature, is to address the problem as a hybrid model-matching problem in which performance is measured by system norms. The