Thermophysical Properties of Selected II-VI Semiconducting Melts

Science.gov (United States)

Li, C.; Su, Ching-Hua; Lehoczky, S. L.; Scripa, R. N.; Ban, H.; Lin, B.

2004-01-01

Thermophysical properties are essential for the accurate predication of the crystal growth process by computational modeling. Currently, the temperature dependent thermophysical property data for the II-VI semiconductor melts are scarce. This paper reports the results of the temperature dependence of melt density, viscosity and electrical conductivity of selected II-VI compounds, including HgTe, HgCdTe and HgZnTe. The melt density was measured using a pycnometric method, and the viscosity and electrical conductivity were measured by a transient torque method. The results were compared with and showed good agreement with the existing data in the literature.

Experimental and theoretical assessment of flexural properties of hybrid natural fibre composites

DEFF Research Database (Denmark)

Raghavalu Thirumalai, Durai Prabhakaran; Toftegaard, Helmuth Langmaack; Markussen, Christen Malte

2014-01-01

The concept of hybridization of natural fibre composites with synthetic fibres is attracting increasing scientific attention. The present study addresses the flexural properties of hybrid flax/glass/epoxy composites to demonstrate the potential benefits of hybridization. The study covers both...... experimental and theoretical assessments. Composite laminates with different hybrid fibre mixing ratios and different layer configurations were manufactured, and their volumetric composition and flexural properties were measured. The relationship between volume fractions in the composites is shown to be well...... predicted as a function of the hybrid fibre mixing ratio. The flexural modulus of the composites is theoretically assessed by using micromechanical models and laminate theory. The model predictions are compared with the experimentally determined flexural properties. Both approaches show that the flexural...

Ferromagnetic dinuclear mixed-valence Mn(II)/Mn(III) complexes: building blocks for the higher nuclearity complexes. structure, magnetic properties, and density functional theory calculations.

Science.gov (United States)

Hänninen, Mikko M; Välivaara, Juha; Mota, Antonio J; Colacio, Enrique; Lloret, Francesc; Sillanpää, Reijo

2013-02-18

A series of six mixed-valence Mn(II)/Mn(III) dinuclear complexes were synthesized and characterized by X-ray diffraction. The reactivity of the complexes was surveyed, and structures of three additional trinuclear mixed-valence Mn(III)/Mn(II)/Mn(III) species were resolved. The magnetic properties of the complexes were studied in detail both experimentally and theoretically. All dinuclear complexes show ferromagnetic intramolecular interactions, which were justified on the basis of the electronic structures of the Mn(II) and Mn(III) ions. The large Mn(II)-O-Mn(III) bond angle and small distortion of the Mn(II) cation from the ideal square pyramidal geometry were shown to enhance the ferromagnetic interactions since these geometrical conditions seem to favor the orthogonal arrangement of the magnetic orbitals.

Shedding light on the photophysical properties of newly designed platinum(II) complexes by adding substituents on functionalized ligands as highly efficient OLED emitters from a theoretical viewpoint

Energy Technology Data Exchange (ETDEWEB)

Li, Jieqiong [Institute of Environmental and Analytical Sciences, College of Chemistry and Chemical Engineering, Henan University, Kaifeng, Henan 475004 (China); Wang, Li, E-mail: chemwangl@henu.edu.cn [Institute of Environmental and Analytical Sciences, College of Chemistry and Chemical Engineering, Henan University, Kaifeng, Henan 475004 (China); Wang, Xin [Institute of Environmental and Analytical Sciences, College of Chemistry and Chemical Engineering, Henan University, Kaifeng, Henan 475004 (China); He, Chaozheng, E-mail: hecz2013@nynu.edu.cn [College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061 (China); Zhang, Jinglai, E-mail: zhangjinglai@henu.edu.cn [Institute of Environmental and Analytical Sciences, College of Chemistry and Chemical Engineering, Henan University, Kaifeng, Henan 475004 (China)

2015-08-01

The phosphorescent properties of three synthesized and three new designed platinum(II) complexes are focused on in this work. To reveal their structure–property relationships, a density functional theory/time-dependent density functional theory (DFT/TDDFT) investigation is performed on the geometric and electronic structures, absorption and emission spectra. The electroluminescent (EL) properties are evaluated by the ionization potential (IP), electron affinity (EA), and reorganization energy (λ). Furthermore, the radiative rate constant (k{sub r}) is qualitatively elucidated by various factors including the strength of the SOC interaction between the higher-lying singlet excited states (S{sub n}) and the T{sub 1} state, the oscillator strength (f) of the S{sub n} states that can couple with the T{sub 1} state, and the energy separation between the coupled states. A combined analysis of various elements that could affect the phosphorescent efficiency is beneficial to exploring efficient triplet phosphors in OLEDs. Consequently, complexes Pt-1 and 1 would be more suitable blue-emitting phosphorescent materials with balance of EL properties and acceptable quantum yields. - Graphical abstract: Display Omitted - Highlights: • The absorption and phosphorescence spectra of Pt(II) complexes are investigated. • Their Φ{sub em}, IP, EA, and reorganization energy are compared. • Three new Pt(II) complexes are designed.

Quantum field theoretic properties of nonabelian phase factors

International Nuclear Information System (INIS)

Wieczorek, E.

1984-01-01

The paper is concerned with quantum field theoretical properies of nonabelian phase factors. The phase factors defining parallel transport in fiber bundle space are the necessary tool for the construction of gauge invariant nonlocal operators describing bound states in QCD. General structures of such operators are discussed and renormalization properties as well as relations between meson and baryon operators are obtained from a study of the underlying phase factors

Mechanical properties of jennite: A theoretical and experimental study

Energy Technology Data Exchange (ETDEWEB)

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

2015-05-15

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

Ab-initio theoretical predictions of structural properties of semiconductors

International Nuclear Information System (INIS)

Rodriguez, C.O.; Peltzer y Blanca, E.L.; Cappannini, O.M.

1983-01-01

Calculations of the total energies of Si, GaP and C together with related structural properties are presented. The results show good agreement with experimental values (differences of less than 6%). They also agree with other recent theoretical results. Calculations for Si and GaP have already been reported and are given here as a reference. (L.C.) [pt

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

Science.gov (United States)

Moral, Mónica; García, Gregorio; Peñas, Antonio; Garzón, Andrés; Granadino-Roldán, José M.; Melguizo, Manuel; Fernández-Gómez, Manuel

2012-10-01

This work presents a theoretical and spectroscopic study on the electronic and structural properties of the diphenyl-s-tetrazine molecule (Ph2Tz) and some oligomeric derivatives. Ph2Tz was synthesized through a variation of Pinner-type reaction which uses N-acetylcysteine as catalyst. Insight into the structure and electronic properties of the title compound was obtained through IR, Raman, UV-Vis spectra in different solvents, and theoretical calculations. Theoretical studies have been extended to different n-mers derivatives up to an ideal molecular wire through the oligomeric approximation, predicting this way electronic properties such as LUMO energy levels, electron affinity and reorganization energy in order to assess their possible applications in molecular electronics.

Luminescence properties of copper(I), zinc(II) and cadmium(II) coordination compounds with picoline ligands

Energy Technology Data Exchange (ETDEWEB)

Małecki, Jan Grzegorz, E-mail: gmalecki@us.edu.pl; Maroń, Anna

2017-06-15

Mononuclear coordination compounds of copper(I) – [Cu(PPh{sub 3}){sub 2}(picoline)(NO{sub 3})], zinc(II) – [ZnCl{sub 2}(picoline){sub 2}] (picoline=3– and 4–methylpyridine) and polymeric cadmium(II) – [CdCl{sub 2}(β-picoline){sub 2}]{sub n} were prepared and their luminescence properties in solid state and acetonitrile solutions were determined. Single crystal X-ray crystallography revealed distorted tetrahedral geometry around the central ions of the compounds. The compounds exhibit green photoluminescence in solid state and in acetonitrile solutions. The emission of copper(I) compounds originated from metal-to-ligand charge transfer state combined with nitrato-to-picoline charge transfer state i.e. ({sup 1}(M+X)LCT). The presence of nitrato ligand in the coordination sphere of copper(I) compounds quenches the emission. Luminescence of zinc(II) and cadmium(II) compounds results from chloride-to-picoline charge transfer state and the quantum efficiency in the case of the polymeric Cd(II) compound reaches 39%. The photoluminescence quantum yields of the mononuclear zinc(II) compounds vary from 10 to 16% depending on the conditions (solid state, solution). - Graphical abstract: Coordination compounds of copper(I), zinc(II) and polymeric cadmium(II) with picoline ligands were prepared and their luminescence properties in solid state and acetonitrile solutions were determined. The compounds exhibit green photoluminescence in solid state and in acetonitrile solutions. Emission of copper(I) compounds originated from {sup 1}(M+X)LCT state. Luminescence of zinc(II) and cadmium(II) compounds results from chloride-to-picoline charge transfer state and the quantum efficiency in the case of the polymeric Cd(II) compound reaches 39%. The photoluminescence quantum yields of the mononuclear zinc(II) compounds vary from 10 to 16% depending on the conditions (solid state, solution).

Theoretical study of diaquamalonatozinc(II) single crystal for applications in non-linear optical devices

Science.gov (United States)

Chakraborty, Mitesh; Rai, Vineet Kumar

2017-12-01

The aim of the present paper is to employ theoretical methods to investigate the zero field splitting (ZFS) parameter and to investigate the position of the dopant in the host. These theoretical calculations have been compared with the empirical results. The superposition model (SPM) with the microscopic spin-Hamiltonian (MSH) theory and the coefficient of fractional parentage have been employed to investigate the dopant manganese(II) ion substitution in the diaquamalonatozinc(II) (DAMZ) single crystal. The magnetic parameters, viz. g-tensor and D-tensor, has been determined by using the ORCA program package developed by F Neese et al. The unrestricted Kohn-Sham orbitals-based Pederson-Khanna (PK) as the unperturbed wave function is observed to be the most suitable for the computational calculation of spin-orbit tensor (D^{SO}) of the axial ZFS parameter D. The effects of spin-spin dipolar couplings are taken into account. The unrestricted natural orbital (UNO) is used for the calculation of spin-spin dipolar contributions to the ZFS tensor. A comparative study of the quantum mechanical treatment of Pederson-Khanna (PK) with coupled perturbation (CP) is reported in the present study. The unrestricted Kohn-Sham-based natural orbital with Pederson-Khanna-type of perturbation approach validates the experimental results in the evaluation of ZFS parameters. The theoretical results are appropriate with the experimental ones and indicate the interstitial occupancy of Mn^{2+} ion in the host matrix.

Synthesis, spectral and theoretical studies of Ni(II), Pd(II) and Pt(II) complexes of 5-mercapto-1,2,4-triazole-3-imine-2'-hydroxynaphthaline.

Science.gov (United States)

Gaber, Mohamed; El-Ghamry, Hoda; Atlam, Faten; Fathalla, Shaimaa

2015-02-25

Ni(II), Pd(II) and Pt(II) complexes of 5-mercapto-1,2,4-triazole-3-imine-2'-hydroxynaphthaline have been isolated and characterized by elemental analysis, IR, (1)H NMR, EI-mass, UV-vis, molar conductance, magnetic moment measurements and thermogravimetric analysis. The molar conductance values indicated that the complexes are non-electrolytes. The magnetic moment values of the complexes displayed diamagnetic behavior for Pd(II) and Pt(II) complexes and tetrahedral geometrical structure for Ni(II) complex. From the bioinorganic applications point of view, the interaction of the ligand and its metal complexes with CT-DNA was investigated using absorption and viscosity titration techniques. The Schiff-base ligand and its metal complexes have also been screened for their antimicrobial and antitumor activities. Also, theoretical investigation of molecular and electronic structures of the studied ligand and its metal complexes has been carried out. Molecular orbital calculations were performed using DFT (density functional theory) at B3LYP level with standard 6-31G(d,p) and LANL2DZ basis sets to access reliable results to the experimental values. The calculations were performed to obtain the optimized molecular geometry, charge density distribution, extent of distortion from regular geometry, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), Mulliken atomic charges, reactivity index (ΔE), dipole moment (D), global hardness (η), softness (σ), electrophilicity index (ω), chemical potential and Mulliken electronegativity (χ). Copyright © 2014 Elsevier B.V. All rights reserved.

Electronic properties of Fe charge transfer complexes – A combined experimental and theoretical approach

International Nuclear Information System (INIS)

Ferreira, Hendrik; Eschwege, Karel G. von; Conradie, Jeanet

2016-01-01

Highlights: • Experimental and computational study of Fe II -phen, -bpy & -tpy compleesx. • Close correlations between experimental redox and spectral, and computational data. • Computational methods fast-track DSSC research. - Abstract: Dye-sensitized solar cell technology holds huge potential in renewable electricity generation of the future. Due to demand urgency, ways need to be explored to reduce research time and cost. Against this background, quantum computational chemistry is illustrated to be a reliable tool at the onset of studies in this field, simulating charge transfer, spectral (solar energy absorbed) and electrochemical (ease by which electrons may be liberated) tuning of related photo-responsive dyes. Comparative experimental and theoretical DFT studies were done under similar conditions, involving an extended series of electrochemically altered phenanthrolines, bipyridyl and terpyridyl complexes of Fe II . Fe II/III oxidation waves vary from 0.363 V for tris(3,6-dimethoxybipyridyl)Fe II to 0.894 V (versus Fc/Fc + ) for the 5-nitrophenanthroline complex. Theoretical DFT computed ionization potentials in the bipyridyl sub-series achieved an almost 100% linear correlation with experimental electrochemical oxidation potentials, while the phenanthroline sub-series gave R 2 = 0.95. Apart from the terpyridyl complex which accorded an almost perfect match, in general, TDDFT oscillators were computed at slightly lower energies than what was observed experimentally, while molecular HOMO and LUMO renderings reveal desired complexes with directional charge transfer propensities.

Information-Theoretic Properties of Auditory Sequences Dynamically Influence Expectation and Memory.

Science.gov (United States)

Agres, Kat; Abdallah, Samer; Pearce, Marcus

2018-01-01

A basic function of cognition is to detect regularities in sensory input to facilitate the prediction and recognition of future events. It has been proposed that these implicit expectations arise from an internal predictive coding model, based on knowledge acquired through processes such as statistical learning, but it is unclear how different types of statistical information affect listeners' memory for auditory stimuli. We used a combination of behavioral and computational methods to investigate memory for non-linguistic auditory sequences. Participants repeatedly heard tone sequences varying systematically in their information-theoretic properties. Expectedness ratings of tones were collected during three listening sessions, and a recognition memory test was given after each session. Information-theoretic measures of sequential predictability significantly influenced listeners' expectedness ratings, and variations in these properties had a significant impact on memory performance. Predictable sequences yielded increasingly better memory performance with increasing exposure. Computational simulations using a probabilistic model of auditory expectation suggest that listeners dynamically formed a new, and increasingly accurate, implicit cognitive model of the information-theoretic structure of the sequences throughout the experimental session. Copyright © 2017 Cognitive Science Society, Inc.

Crystal Structure, Fluorescence Property and Theoretical Calculation of the Zn(II) Complex with o-Aminobenzoic Acid and 1,10-Phenanthroline

International Nuclear Information System (INIS)

Zhang, Zhongyu; Bi, Caifeng; Fan, Yuhua; Zhang, Xia; Zhang, Nan; Yan, Xingchen; Zuo, Jian

2014-01-01

A novel complex [Zn(phen)(o-AB) 2 ] [phen: 1,10-phenanthroline o-AB: o-aminobenzoic acid] was synthesized and characterized by elemental analysis and X-ray diffraction single-crystal analysis. The crystal crystallizes in monoclinic, space group P2(1)/c with a = 7.6397(6) A, b = 16.8761(18) A, c = 17.7713(19) A, α = 90 .deg., β = 98.9570(10) .deg., γ = 90 .deg., V = 2.2633(4) nm 3 , Z = 4, F(000) = 1064, S = 1.058, Dc = 1.520 g·cm -3 , R 1 = 0.0412, wR 2 = 0.0948, μ = 1.128 mm -1 . The Zn(II) is six coordinated by two nitrogen and four oxygen atoms from the 1,10-phenanthroline and o-aminobenzoic acid to furnish a distorted octahedron geometry. The complex exhibits intense fluorescence at room temperature. Theoretical studies of the title complex were carried out by density functional theory (DFT) B3LYP method. CCDC: 898291

Towards a comprehensive theory for He II: A temperature-dependent field-theoretic approach

International Nuclear Information System (INIS)

Ghassib, H.B.; Chela-Flores, J.

1983-07-01

New experimental aspects of He II, as well as recent developments in particle physics, are invoked to construct the rudiments of a comprehensive theory in which temperature-dependent U(1) and SU(2) gauge fields are incorporated into a hierarchy of effective Lagrangians. It is conjectured that an SU(n) gauge-theoretic description of superfluidity may be obtained in the limit n→infinity. However, it is outlined how experiments can be understood in the zeroth, first and second order of the hierarchy. (author)

Effect of Phosphorylation and Copper(II or Iron(II Ions Enrichment on Some Physicochemical Properties of Spelt Starch

Directory of Open Access Journals (Sweden)

Jacek Rożnowski

Full Text Available ABSTRACT: This paper provides an assessment of the effect of saturation of spelt starch and monostarch phosphate with copper or iron ions on selected physicochemical properties of the resulting modified starches. Native and modified spelt starch samples were analyzed for selected mineral element content using Atomic Absorption Spectroscopy (AAS. Thermodynamic properties were measured using DSC, and pasting properties by RVA. Flow curves of 5% pastes were plotted and described using the Herschel-Bulkley model. The structure recovery ratio was measured. AAS analysis established the presence of iron(II and copper(II ions in the samples of modified starches and that potassium and magnesium ions had leached from them. In comparison to unfortified samples, enriching native starch with copper(II ions decreases value of all temperatures of phase transformation about 1.3-2.7 °C, but in case of monostarch phosphates bigger changes (2.8-3.7 °C were observed. Fortified native spelt starch with copper(II ions caused increasing the final viscosity of paste from 362 to 429 mPa·s. However, presence iron(II ions in samples caused reduced its final viscosity by 170 (spelt starch and 103 mPa·s (monostarch phosphate. Furthermore, enriching monostarch phosphate contributed to reduce degree of structure recovery of pastes from 70.9% to 66.6% in case of copper(II ions and to 59.9% in case of iron(II ions.

Copper(II) Binding Sites in N-Terminally Acetylated α-Synuclein: A Theoretical Rationalization.

Science.gov (United States)

Ramis, Rafael; Ortega-Castro, Joaquín; Vilanova, Bartolomé; Adrover, Miquel; Frau, Juan

2017-08-03

The interactions between N-terminally acetylated α-synuclein and Cu(II) at several binding sites have been studied with DFT calculations, specifically with the M06 hybrid functional and the ωB97X-D DFT-D functional. In previous experimental studies, Cu(II) was shown to bind several α-synuclein residues, including Met1-Asp2 and His50, forming square planar coordination complexes. Also, it was determined that a low-affinity binding site exists in the C-terminal domain, centered on Asp121. However, in the N-terminally acetylated protein, present in vivo, the Met1 site is blocked. In this work, we simplify the representation of the protein by modeling each experimentally found binding site as a complex between an N-terminally acetylated α-synuclein dipeptide (or several independent residues) and a Cu(II) cation, and compare the results with a number of additional, structurally analogous sites not experimentally found. This way of representing the binding sites, although extremely simple, allows us to reproduce experimental results and to provide a theoretical rationale to explain the preference of Cu(II) for certain sites, as well as explicit geometrical structures for the complexes formed. These results are important to understand the interactions between α-synuclein and Cu(II), one of the factors inducing structural changes in the protein and leading to aggregated forms of it which may play a role in neurodegeneration.

Synthesis, spectral and theoretical studies of Ni(II), Pd(II) and Pt(II) complexes of 5-mercapto-1,2,4-triazole-3-imine-2‧-hydroxynaphyhaline

Science.gov (United States)

Gaber, Mohamed; El-Ghamry, Hoda; Atlam, Faten; Fathalla, Shaimaa

2015-02-01

Ni(II), Pd(II) and Pt(II) complexes of 5-mercapto-1,2,4-triazole-3-imine-2‧-hydroxynaphthaline have been isolated and characterized by elemental analysis, IR, 1H NMR, EI-mass, UV-vis, molar conductance, magnetic moment measurements and thermogravimetric analysis. The molar conductance values indicated that the complexes are non-electrolytes. The magnetic moment values of the complexes displayed diamagnetic behavior for Pd(II) and Pt(II) complexes and tetrahedral geometrical structure for Ni(II) complex. From the bioinorganic applications point of view, the interaction of the ligand and its metal complexes with CT-DNA was investigated using absorption and viscosity titration techniques. The Schiff-base ligand and its metal complexes have also been screened for their antimicrobial and antitumor activities. Also, theoretical investigation of molecular and electronic structures of the studied ligand and its metal complexes has been carried out. Molecular orbital calculations were performed using DFT (density functional theory) at B3LYP level with standard 6-31G(d,p) and LANL2DZ basis sets to access reliable results to the experimental values. The calculations were performed to obtain the optimized molecular geometry, charge density distribution, extent of distortion from regular geometry, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), Mulliken atomic charges, reactivity index (ΔE), dipole moment (D), global hardness (η), softness (σ), electrophilicity index (ω), chemical potential and Mulliken electronegativity (χ).

Structural properties of MHC class II ligands, implications for the prediction of MHC class II epitopes.

Directory of Open Access Journals (Sweden)

Kasper Winther Jørgensen

2010-12-01

Full Text Available Major Histocompatibility class II (MHC-II molecules sample peptides from the extracellular space allowing the immune system to detect the presence of foreign microbes from this compartment. Prediction of MHC class II ligands is complicated by the open binding cleft of the MHC class II molecule, allowing binding of peptides extending out of the binding groove. Furthermore, only a few HLA-DR alleles have been characterized with a sufficient number of peptides (100-200 peptides per allele to derive accurate description of their binding motif. Little work has been performed characterizing structural properties of MHC class II ligands. Here, we perform one such large-scale analysis. A large set of SYFPEITHI MHC class II ligands covering more than 20 different HLA-DR molecules was analyzed in terms of their secondary structure and surface exposure characteristics in the context of the native structure of the corresponding source protein. We demonstrated that MHC class II ligands are significantly more exposed and have significantly more coil content than other peptides in the same protein with similar predicted binding affinity. We next exploited this observation to derive an improved prediction method for MHC class II ligands by integrating prediction of MHC- peptide binding with prediction of surface exposure and protein secondary structure. This combined prediction method was shown to significantly outperform the state-of-the-art MHC class II peptide binding prediction method when used to identify MHC class II ligands. We also tried to integrate N- and O-glycosylation in our prediction methods but this additional information was found not to improve prediction performance. In summary, these findings strongly suggest that local structural properties influence antigen processing and/or the accessibility of peptides to the MHC class II molecule.

Rational assembly of Pb(II)/Cd(II)/Mn(II) coordination polymers based on flexible V-shaped dicarboxylate ligand: Syntheses, helical structures and properties

Energy Technology Data Exchange (ETDEWEB)

Yang, Gao-Shan [School of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang 330063 (China); Liu, Chong-Bo, E-mail: cbliu@nchu.edu.cn [School of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang 330063 (China); School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA 30332 (United States); Liu, Hong [School of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang 330063 (China); Robbins, Julianne; Zhang, Z. John [School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA 30332 (United States); Yin, Hong-Shan [School of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang 330063 (China); Wen, Hui-Liang [State Key Laboratory of Food Science and Technology, Nanchang University, Nanchang 330047 (China); Wang, Yu-Hua [School of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang 330063 (China)

2015-05-15

Six new coordination polymers, namely, [Pb(L)(H{sub 2}O)] (1), [Pb(L)(phen)] (2), [Pb{sub 2}(L){sub 2}(4,4′-bipy){sub 0.5}] (3), [Cd(L)(phen)] (4), [Cd(L)(4,4′-bipy)]·H{sub 2}O (5) and [Mn(L)(4,4′-bipy)]·H{sub 2}O (6) have been synthesized by the hydrothermal reaction of 2,2′-[hexafluoroisopropylidenebis(p-phenyleneoxy)]diacetic acid (H{sub 2}L) with Pb(II)/Cd(II)/Mn(II) in the presence of ancillary ligands 4,4′-bipyridine (4,4′-bipy) or 1,10-phenanthroline (phen). Complexes 1 and 4–6 exhibit 2-D structures, and complexes 2–3 display 3-D frameworks, of which L{sup 2−} ligands join metal ions to single-stranded helical chains of 1, 3–6 and double-stranded helical chains of 2. Complexes 2 and 3 also contain double-stranded Metal–O helices. Topology analysis reveals that complexes 1 and 4 both represent 4-connected sql net, 2 represents 6-connected pcu net, 3 exhibits a novel (3,12)-connected net, while 5 and 6 display (3,5)-connected gek1 net. The six complexes exhibit two kinds of inorganic–organic connectivities: I{sup 0}O{sup 2} for 1, 4–6, and I{sup 1}O{sup 2} for 2–3. The photoluminescent properties of 4–5 and the magnetic properties of 6 have been investigated. - Graphical abstract: Six new Pb(II)/Cd(II)/Mn(II) coordination polymers with helical structures based on flexible V-shaped dicarboxylate ligand have been synthesized and structurally characterized. Photoluminescent and magnetic properties have been investigated. - Highlights: • Six novel M(II) coordination polymers with 2,2′-[hexafluoroisopropylidenebis(p-phenyleneoxy)]diacetic acid and N-donor ligands. • Complexes 1–6 show diverse intriguing helical characters. • The luminescent properties of complexes 1–5 were investigated. • Complex 6 shows antiferromagnetic coupling.

Emergent properties resulting from type-II band alignment in semiconductor nanoheterostructures.

Science.gov (United States)

Lo, Shun S; Mirkovic, Tihana; Chuang, Chi-Hung; Burda, Clemens; Scholes, Gregory D

2011-01-11

The development of elegant synthetic methodologies for the preparation of monocomponent nanocrystalline particles has opened many possibilities for the preparation of heterostructured semiconductor nanostructures. Each of the integrated nanodomains is characterized by its individual physical properties, surface chemistry, and morphology, yet, these multicomponent hybrid particles present ideal systems for the investigation of the synergetic properties that arise from the material combination in a non-additive fashion. Of particular interest are type-II heterostructures, where the relative band alignment of their constituent semiconductor materials promotes a spatial separation of the electron and hole following photoexcitation, a highly desirable property for photovoltaic applications. This article highlights recent progress in both synthetic strategies, which allow for material and architectural modulation of novel nanoheterostructures, as well as the experimental work that provides insight into the photophysical properties of type-II heterostructures. The effects of external factors, such as electric fields, temperature, and solvent are explored in conjunction with exciton and multiexciton dynamics and charge transfer processes typical for type-II semiconductor heterostructures.

Theoretical study of defect properties in metals

International Nuclear Information System (INIS)

Sindzingre, P.

1987-01-01

Several characteristic properties (formation and migration enthalpies and volumes, dipole tensors, effects on shear elastic constants) of several point defects (vacancy, divacancy, interstitial, di-interstitial) in different metals: f.c.c. metals (Al, Cu, Ag, Au), h.c.p. metals (Be, Mg, Zn, Cd, Na, Co, Ti, Zr), b.c.c. metals (Li, Na, K, Rb, Cs) have been calculated. The calculated properties are evaluated from static computations performed with pair potentials derived from pseudo-potential theory (for simple or noble metals) or deduced empirically. Results are compared with available experimental data with previous theoretical works. The first part of this work where we have studied point defects properties in f.c.c. metals lead us to suggest a more convincing interpretation of X-ray scattering and elastic relation measurements concerning interstitials in Al and Cu, and a new interpretation for X-ray scattering measurements concerning di-interstitials in Al. In the second part, devoted to h.c.p. metals we are brought to propose for each studied metal the interstitial configurations which yield the best agreement with experimental results. The third part, devoted to the study of point defects in alkalin b.c.c. metals lead us to interpret self-diffusion in these metals with the assumption of a simultaneous contribution of monovacancies, divacancies and interstitials [fr

Improved theoretical model of InN optical properties

International Nuclear Information System (INIS)

Ferreira da Silva, A.; Chubaci, J.F.D.; Matsuoka, M.; Freitas, J.A. Jr.; Tischler, J.G.; Baldissera, G.; Persson, C.

2014-01-01

The optical properties of InN are investigated theoretically by employing the projector augmented wave (PAW) method within Green's function and the screened Coulomb interaction approximation (GW o ). The calculated results are compared to previously reported calculations which use local density approximation combined with the scissors-operator approximation. The results of the present calculation are compared with reported values of the InN bandgap and with low temperature near infrared luminescence measurements of InN films deposited by a modified Ion Beam Assisted Deposition technique. (copyright 2014 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Theoretical approach to the magnetic properties of Mn(II), Cr(III), and ...

Indian Academy of Sciences (India)

Srimath

used for magnetic properties of some metal ions, which have orbital singlet ground term in these ... such as photosynthesis and transport of oxygen in mammalian and other respira- ... energy separation of the ground and excited energy levels.

Experimental and theoretical investigations of structural and optical properties of CIGS thin films

Energy Technology Data Exchange (ETDEWEB)

Chandramohan, M., E-mail: chandramohan59@yahoo.co.in [Department of Physics, Park college of Engineering and Tecknology, Coimbatore-641 659 (India); Velumani, S., E-mail: vels64@yahoo.com [Centro de Investigacion y de Estudios Avanzados del I.P.N.(CINVESTAV), Av. Instituto Politecnico Nacional 2508 Col. San Pedro Zacatenco 07360, Mexico D.F (Mexico); Venkatachalam, T., E-mail: atvenkatachalam@yahoo.com [Department of Physics, Coimbatore Institute of Technology, Coimbatore-14. India (India)

2010-10-25

Experimental and theoretical studies of the structural and optical properties of Copper Indium Gallium diSelenide thin films have been performed. Thin films of CIGS were deposited on glass substrates by chemical bath deposition. From the XRD results of the films, it is found that the films are of chalcopyrite type structure. The lattice parameter were determined as a = 5.72 A and c = 11.462 A. The optical properties of the thin films were carried out with the help of spectrophotometer. First principles density functional theory calculations of the band structure, density of states and effective masses of electrons and holes of the CIGS crystals have been done by computer simulations. The experimental data and theoretically calculated data have demonstrated good agreement.

Synthesis, Crystal Structures, Magnetic Properties, and Theoretical Investigation of a New Series of NiII-LnIII-WV Heterotrimetallics: Understanding the SMM Behavior of Mixed Polynuclear Complexes.

Science.gov (United States)

Vieru, Veacheslav; Pasatoiu, Traian D; Ungur, Liviu; Suturina, Elizaveta; Madalan, Augustin M; Duhayon, Carine; Sutter, Jean-Pascal; Andruh, Marius; Chibotaru, Liviu F

2016-12-05

The polynuclear compounds containing anisotropic metal ions often exhibit efficient barriers for blocking of magnetization at fairly arbitrary geometries. However, at variance with mononuclear complexes, which usually become single-molecule magnets (SMM) under the sole requirement of a highly axial crystal field at the metal ion, the factors influencing the SMM behavior in polynuclear complexes, especially, with weakly axial magnetic ions, still remain largely unrevealed. As an attempt to clarify these conditions, we present here the synthesis, crystal structures, magnetic behavior, and ab initio calculations for a new series of Ni II -Ln III -W V trimetallics, [(CN) 7 W(CN)Ni(H 2 O)(valpn)Ln(H 2 O) 4 ]·H 2 O (Ln = Y 1, Eu 2, Gd 3, Tb 4, Dy 5, Lu 6). The surprising finding is the absence of the magnetic blockage even for compounds involving strongly anisotropic Dy III and Tb III metal ions. This is well explained by ab initio calculations showing relatively large transversal components of the g-tensor in the ground exchange Kramers doublets of 1 and 4 and large intrinsic tunneling gaps in the ground exchange doublets of 3 and 5. In order to get more insight into this behavior, another series of earlier reported compounds with the same trinuclear [W V Ni II Ln III ] core structure, [(CN) 7 W(CN)Ni(dmf)(valdmpn)Ln(dmf) 4 ]·H 2 O (Ln = Gd III 7, Tb III 8a, Dy III 9, Ho III 10), [(CN) 7 W(CN)Ni(H 2 O)(valdmpn)Tb(dmf) 2.5 (H 2 O) 1.5 ]·H 2 O·0.5dmf 8b, and [(CN) 7 W(CN)Ni(H 2 O)(valdmpn)Er(dmf) 3 (H 2 O) 1 ]·H 2 O·0.5dmf 11, has been also investigated theoretically. In this series, only 8b exhibits SMM behavior which is confirmed by the present ab initio calculations. An important feature for the entire series is the strong ferromagnetic coupling between Ni(II) and W(V), which is due to an almost perfect trigonal dodecahedron geometry of the octacyano wolframate fragment. The reason why only 8b is an SMM is explained by positive zero-field splitting on the nickel

Theoretical modeling of the electronic structure and exchange interactions in a Cu(II)Pc one-dimensional chain

Science.gov (United States)

Wu, Wei; Fisher, A. J.; Harrison, N. M.

2011-07-01

We calculate the electronic structure and exchange interactions in a copper(II)phthalocyanine [Cu(II)Pc] crystal as a one-dimensional molecular chain using hybrid exchange density functional theory (DFT). In addition, the intermolecular exchange interactions are also calculated in a molecular dimer using Green’s function perturbation theory (GFPT) to illustrate the underlying physics. We find that the exchange interactions depend strongly on the stacking angle, but weakly on the sliding angle (defined in the text). The hybrid DFT calculations also provide an insight into the electronic structure of the Cu(II)Pc molecular chain and demonstrate that on-site electron correlations have a significant effect on the nature of the ground state, the band gap, and magnetic excitations. The exchange interactions predicted by our DFT calculations and GFPT calculations agree qualitatively with the recent experimental results on newly found η-Cu(II)Pc and the previous results for the α and β phases. This work provides a reliable theoretical basis for the further application of Cu(II)Pc to molecular spintronics and organic-based quantum information processing.

Synthesis, spectral and third-order nonlinear optical properties of terpyridine Zn(II) complexes based on carbazole derivative with polyether group

Science.gov (United States)

Kong, Ming; Liu, Yanqiu; Wang, Hui; Luo, Junshan; Li, Dandan; Zhang, Shengyi; Li, Shengli; Wu, Jieying; Tian, Yupeng

2015-01-01

Four novel Zn(II) terpyridine complexes (ZnLCl2, ZnLBr2, ZnLI2, ZnL(SCN)2) based on carbazole derivative group were designed, synthesized and fully characterized. Their photophysical properties including absorption and one-photon excited fluorescence, two-photon absorption (TPA) and optical power limiting (OPL) were further investigated systematically and interpreted on the basis of theoretical calculations (TD-DFT). The influences of different solvents on the absorption and One-Photon Excited Fluorescence (OPEF) spectral behavior, quantum yields and the lifetime of the chromophores have been investigated in detail. The third-order nonlinear optical (NLO) properties were investigated by open/closed aperture Z-scan measurements using femtosecond pulse laser in the range from 680 to 1080 nm. These results revealed that ZnLCl2 and ZnLBr2 exhibited strong two-photon absorption and ZnLCl2 showed superior optical power limiting property.

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

International Nuclear Information System (INIS)

Moral, Mónica; García, Gregorio; Peñas, Antonio; Garzón, Andrés; Granadino-Roldán, José M.; Melguizo, Manuel; Fernández-Gómez, Manuel

2012-01-01

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

Electrochemical, spectroscopic, and photophysical properties of structurally diverse polyazine-bridged Ru(II),Pt(II) and Os(II),Ru(II),Pt(II) supramolecular motifs.

Science.gov (United States)

Knoll, Jessica D; Arachchige, Shamindri M; Wang, Guangbin; Rangan, Krishnan; Miao, Ran; Higgins, Samantha L H; Okyere, Benjamin; Zhao, Meihua; Croasdale, Paul; Magruder, Katherine; Sinclair, Brian; Wall, Candace; Brewer, Karen J

2011-09-19

Five new tetrametallic supramolecules of the motif [{(TL)(2)M(dpp)}(2)Ru(BL)PtCl(2)](6+) and three new trimetallic light absorbers [{(TL)(2)M(dpp)}(2)Ru(BL)](6+) (TL = bpy = 2,2'-bipyridine or phen = 1,10-phenanthroline; M = Ru(II) or Os(II); BL = dpp = 2,3-bis(2-pyridyl)pyrazine, dpq = 2,3-bis(2-pyridyl)quinoxaline, or bpm = 2,2'-bipyrimidine) were synthesized and their redox, spectroscopic, and photophysical properties investigated. The tetrametallic complexes couple a Pt(II)-based reactive metal center to Ru and/or Os light absorbers through two different polyazine BL to provide structural diversity and interesting resultant properties. The redox potential of the M(II/III) couple is modulated by M variation, with the terminal Ru(II/III) occurring at 1.58-1.61 V and terminal Os(II/III) couples at 1.07-1.18 V versus Ag/AgCl. [{(TL)(2)M(dpp)}(2)Ru(BL)](PF(6))(6) display terminal M(dπ)-based highest occupied molecular orbitals (HOMOs) with the dpp(π*)-based lowest unoccupied molecular orbital (LUMO) energy relatively unaffected by the nature of BL. The coupling of Pt to the BL results in orbital inversion with localization of the LUMO on the remote BL in the tetrametallic complexes, providing a lowest energy charge separated (CS) state with an oxidized terminal Ru or Os and spatially separated reduced BL. The complexes [{(TL)(2)M(dpp)}(2)Ru(BL)](6+) and [{(TL)(2)M(dpp)}(2)Ru(BL)PtCl(2)](6+) efficiently absorb light throughout the UV and visible regions with intense metal-to-ligand charge transfer (MLCT) transitions in the visible at about 540 nm (M = Ru) and 560 nm (M = Os) (ε ≈ 33,000-42,000 M(-1) cm(-1)) and direct excitation to the spin-forbidden (3)MLCT excited state in the Os complexes about 720 nm. All the trimetallic and tetrametallic Ru-based supramolecular systems emit from the terminal Ru(dπ)→dpp(π*) (3)MLCT state, λ(max)(em) ≈ 750 nm. The tetrametallic systems display complex excited state dynamics with quenching of the (3)MLCT emission at

Theoretical methods and models for mechanical properties of soft biomaterials

Directory of Open Access Journals (Sweden)

Zhonggang Feng

2017-06-01

Full Text Available We review the most commonly used theoretical methods and models for the mechanical properties of soft biomaterials, which include phenomenological hyperelastic and viscoelastic models, structural biphasic and network models, and the structural alteration theory. We emphasize basic concepts and recent developments. In consideration of the current progress and needs of mechanobiology, we introduce methods and models for tackling micromechanical problems and their applications to cell biology. Finally, the challenges and perspectives in this field are discussed.

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

Energy Technology Data Exchange (ETDEWEB)

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

2012-10-26

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

The electric and thermoelectric properties of Cu(II)-Schiff base nano-complexes

Science.gov (United States)

Ibrahim, E. M. M.; Abdel-Rahman, Laila H.; Abu-Dief, Ahmed M.; Elshafaie, A.; Hamdan, Samar Kamel; Ahmed, A. M.

2018-05-01

The physical properties, such as electric and optical properties, of metal-Schiff base complexes have been widely investigated. However, their thermoelectric (TE) properties remain unreported. This work presents Cu(II)-Schiff base complexes as promising materials for TE power generation. Therefore, three Cu(II)-Schiff base complexes (namely, [Cu(C32H22N4O2)].3/2H2O, [Cu(C23H17N4O7Br)], and [Cu(C27H22N4O8)].H2O) have been synthesized in nanosized scale. The electric and TE properties have been studied and comprehensive discussions have been presented to promote the nano-complexes (NCs) practical applications in the field of TE power generation. The electrical measurements confirm that the NCs are semiconductors and the electrical conduction process is governed by intermolecular and intramolecular transfer of the charge carriers. The TE measurements reveal that the Cu(II)-Schiff base NCs are nondegenerate P-type semiconductors. The measured Seebeck coefficient values were higher compared to the values reported in previous works for other organic materials indicating that the complexes under study are promising candidates for theremoelectric applications if the electrical conductivity could be enhanced.

Thermodynamic properties and equilibrium constant of chemical reaction in nanosystem: An theoretical and experimental study

International Nuclear Information System (INIS)

Du, Jianping; Zhao, Ruihua; Xue, Yongqiang

2012-01-01

Highlights: ► There is an obvious influence of the size on thermodynamic properties for the reaction referring nano-reactants. ► Gibbs function, enthalpy, entropy and equilibrium constant are dependent on the reactant size. ► There is an approximate linear relation between them. - Abstract: The theoretical relations of thermodynamic properties, the equilibrium constant and reactant size in nanosystem are described. The effects of size on thermodynamic properties and the equilibrium constant were studied using nanosize zinc oxide and sodium bisulfate solution as a reaction system. The experimental results indicated that the molar Gibbs free energy, the molar enthalpy and the molar entropy of the reaction decrease, but the equilibrium constant increases with decreasing reactant size. Linear trends were observed between the reciprocal of size for nano-reactant and thermodynamic variable, which are consistent with the theoretical relations.

Theoretical (in B3LYP/6-3111++G** level), spectroscopic (FT-IR, FT-Raman) and thermogravimetric studies of gentisic acid and sodium, copper(II) and cadmium(II) gentisates.

Science.gov (United States)

Regulska, E; Kalinowska, M; Wojtulewski, S; Korczak, A; Sienkiewicz-Gromiuk, J; Rzączyńska, Z; Swisłocka, R; Lewandowski, W

2014-11-11

The DFT calculations (B3LYP method with 6-311++G(d,p) mixed with LanL2DZ for transition metals basis sets) for different conformers of 2,5-dihydroxybenzoic acid (gentisic acid), sodium 2,5-dihydroxybenzoate (gentisate) and copper(II) and cadmium(II) gentisates were done. The proposed hydrated structures of transition metal complexes were based on the results of experimental findings. The theoretical geometrical parameters and atomic charge distribution were discussed. Moreover Na, Cu(II) and Cd(II) gentisates were synthesized and the composition of obtained compounds was revealed by means of elemental and thermogravimetric analyses. The FT-IR and FT-Raman spectra of gentisic acid and gentisates were registered and the effect of metals on the electronic charge distribution of ligand was discussed. Copyright © 2014 Elsevier B.V. All rights reserved.

Theoretical Insight of Physical Adsorption for a Single Component Adsorbent + Adsorbate System: II. The Henry Region

KAUST Repository

Chakraborty, Anutosh

2009-07-07

The Henry coefficients of a single component adsorbent + adsorbate system are calculated from experimentally measured adsorption isotherm data, from which the heat of adsorption at zero coverage is evaluated. The first part of the papers relates to the development of thermodynamic property surfaces for a single-component adsorbent + adsorbate system1 (Chakraborty, A.; Saha, B. B.; Ng, K. C.; Koyama, S.; Srinivasan, K. Langmuir 2009, 25, 2204). A thermodynamic framework is presented to capture the relationship between the specific surface area (Ai) and the energy factor, and the surface structural and the surface energy heterogeneity distribution factors are analyzed. Using the outlined approach, the maximum possible amount of adsorbate uptake has been evaluated and compared with experimental data. It is found that the adsorbents with higher specific surface areas tend to possess lower heat of adsorption (ΔH°) at the Henry regime. In this paper, we have established the definitive relation between Ai and ΔH° for (i) carbonaceous materials, metal organic frameworks (MOFs), carbon nanotubes, zeolites + hydrogen, and (ii) activated carbons + methane systems. The proposed theoretical framework of At and AH0 provides valuable guides for researchers in developing advanced porous adsorbents for methane and hydrogen uptake. © 2009 American Chemical Society.

Theoretical study of the properties of X-ray diffraction moiré fringes. I

International Nuclear Information System (INIS)

Yoshimura, Jun-ichi

2015-01-01

A detailed and comprehensive theoretical description of X-ray diffraction moiré fringes for a bicrystal specimen is given on the basis of a calculation by plane-wave dynamical diffraction theory, where the effect of the Pendellösung intensity oscillation on the moiré pattern is explained in detail. A detailed and comprehensive theoretical description of X-ray diffraction moiré fringes for a bicrystal specimen is given on the basis of a calculation by plane-wave dynamical diffraction theory. Firstly, prior to discussing the main subject of the paper, a previous article [Yoshimura (1997 ▸). Acta Cryst. A53, 810–812] on the two-dimensionality of diffraction moiré patterns is restated on a thorough calculation of the moiré interference phase. Then, the properties of moiré fringes derived from the above theory are explained for the case of a plane-wave diffraction image, where the significant effect of Pendellösung intensity oscillation on the moiré pattern when the crystal is strained is described in detail with theoretically simulated moiré images. Although such plane-wave moiré images are not widely observed in a nearly pure form, knowledge of their properties is essential for the understanding of diffraction moiré fringes in general

Fluorescence spectral properties of outer antenna LHC II

CERN Document Server

He Jun Fang; Zhang, Shu; He Fang Tao; Ren Zhao You; Li Liang Bi; Kuang Ting Yun

2002-01-01

Outer antenna LHC II acts to absorb and transfer energy for photosynthesis. The authors studied the fluorescence properties of LHC II of spinach with scanning imaging fluorescence spectroscopy. After it had been excited by 514.5 nm laser, the integral fluorescence spectrum of LHC II was detected. It was shown that energy transfer existed between carotenoid and chlorophyll. Seven bands of LHC II fluorescence emission were resolved by Gauss combination, viz. 656.7, 664.6, 671.5, 677.2, 683.5, 689.6, 695.3 nm, and the percentages of them were 3.0%, 13.1%,13.3%, 21.1%, 13.2%, 33.3%, 3.0% respectively. The emission of 658.7 nm was attributed to chlorophyll b, the other emission bands were produced by chlorophyll a molecules with the maximum absorption 662, 670/671, 676, 680 nm and over 690 nm. The band 656.7 nm, whose percentage was 3.0%, shows that the most energy was absorbed by chlorophyll a. The percentage of band 689.6 nm was the most, which was possibly correlated with one type of self protective mechanism o...

Combined experimental and theoretical approach to understand the reactivity of a mononuclear Cu(II)-hydroperoxo complex in oxygenation reactions.

Science.gov (United States)

Kamachi, Takashi; Lee, Yong-Min; Nishimi, Tomonori; Cho, Jaeheung; Yoshizawa, Kazunari; Nam, Wonwoo

2008-12-18

A copper(II) complex bearing a pentadentate ligand, [Cu(II)(N4Py)(CF(3)SO(3))(2)] (1) (N4Py = N,N-bis(2-pyridylmethyl)bis(2-pyridyl)methylamine), was synthesized and characterized with various spectroscopic techniques and X-ray crystallography. A mononuclear Cu(II)-hydroperoxo complex, [Cu(II)(N4Py)(OOH)](+) (2), was then generated in the reaction of 1 and H(2)O(2) in the presence of base, and the reactivity of the intermediate was investigated in the oxidation of various substrates at -40 degrees C. In the reactivity studies, 2 showed a low oxidizing power such that 2 reacted only with triethylphosphine but not with other substrates such as thioanisole, benzyl alcohol, 1,4-cyclohexadiene, cyclohexene, and cyclohexane. In theoretical work, we have conducted density functional theory (DFT) calculations on the epoxidation of ethylene by 2 and a [Cu(III)(N4Py)(O)](+) intermediate (3) at the B3LYP level. The activation barrier is calculated to be 39.7 and 26.3 kcal/mol for distal and proximal oxygen attacks by 2, respectively. This result indicates that the direct ethylene epoxidation by 2 is not a plausible pathway, as we have observed in the experimental work. In contrast, the ethylene epoxidation by 3 is a downhill and low-barrier process. We also found that 2 cannot be a precursor to 3, since the homolytic cleavage of the O-O bond of 2 is very endothermic (i.e., 42 kcal/mol). On the basis of the experimental and theoretical results, we conclude that a mononuclear Cu(II)-hydroperoxo species bearing a pentadentate N5 ligand is a sluggish oxidant in oxygenation reactions.

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.

Theoretical Background for Predicting the Properties of Petroleum Fluids via Group Contribution Methods

Czech Academy of Sciences Publication Activity Database

Bogdanić, Grozdana; Pavlíček, Jan; Wichterle, Ivan

2012-01-01

Roč. 42, SI (2012), s. 1873-1878 E-ISSN 1877-7058. [International Congress of Chemical and Process Engineering CHISA 2012 and 15th Conference PRES 2012 /20./. Prague, 25.08.2012-29.08.2012] Institutional support: RVO:67985858 Keywords : petroleum fluids * prediction * physico-chemical properties Subject RIV: CF - Physical ; Theoretical Chemistry

New Cu (II), Co(II) and Ni(II) complexes of chalcone derivatives: Synthesis, X-ray crystal structure, electrochemical properties and DFT computational studies

Science.gov (United States)

Tabti, Salima; Djedouani, Amel; Aggoun, Djouhra; Warad, Ismail; Rahmouni, Samra; Romdhane, Samir; Fouzi, Hosni

2018-03-01

The reaction of nickel(II), copper(II) and cobalt(II) with 4-hydroxy-3-[(2E)-3-(1H-indol-3-yl)prop-2-enoyl]-6-methyl-2H-pyran-2-one (HL) leads to a series of new complexes: Ni(L)2(NH3), Cu(L)2(DMF)2 and Co(L)2(H2O). The crystal structure of the Cu(L)2(DMF)2 complex have been determined by X-ray diffraction methods. The Cu(II) lying on an inversion centre is coordinated to six oxygen atoms forming an octahedral elongated. Additionally, the electrochemical behavior of the metal complexes were investigated by cyclic voltammetry at a glassy carbon electrode (GC) in CH3CN solutions, showing the quasi-reversible redox process ascribed to the reduction of the MII/MI couples. The X-ray single crystal structure data of the complex was matched excellently with the optimized monomer structure of the desired compound; Hirschfeld surface analysis supported the packed crystal lattice 3D network intermolecular forces. HOMO/LUMO energy level and the global reactivity descriptors quantum parameters are also calculated. The electrophilic and nucleophilic potions in the complex surface are theoretically evaluated by molecular electrostatic potential and Mulliken atomic charges analysis.

Spectroscopic Evidence for Nonuniform Starspot Properties on II Pegasi

Science.gov (United States)

ONeal, Douglas; Saar, Steven H.; Neff, James E.

1998-01-01

We present spectroscopic evidence for Multiple Spot temperatures on the RS CVn star II Pegasi (HD 224085). We model the strengths of the 7055 and 8860 A TiO absorption bands in the spectrum of II Peg using weighted sums of inactive comparison spectra: a K star to represent the nonspotted photosphere and an M star to represent the spots. The best fit yields independent measurements of the starspot filling factor (f(sub s) and mean spot temperature (T(sub s)) averaged over the visible hemisphere of the star. During three-fourths of a rotation of II Peg in late 1996, we measure a constant f(sub s) approximately equals 55% +/- 5%. However, (T(sub s) varies from 3350 +/- 60 to 3550 +/- 70 K. We compute (T(sub s) for two simple models: (1) a star with two distinct spot temperatures, and (2) a star with different umbral/penumbral area ratios. The changing (T(sub s) correlates with emission strengths of H(alpha) and the Ca II infrared triplet in the sense that cooler (T(sub s) accompanies weaker emission. We explore possible implications of these results for the physical properties of the spots on II Peg and for stellar surface structure in general.

Theoretical spectral properties of PAHs: towards a detailed model of their photophysics in the ISM

International Nuclear Information System (INIS)

Malloci, Giuliano; Mulas, Giacomo; Porceddu, Ignazio

2005-01-01

In the framework of density functional theory (DFT) we computed the spectral properties of a total of about 20 polycyclic aromatic hydrocarbons (PAHs) in different charge states. From our complete atlas of PAHs, ranging in size from naphthalene (C 10 H 8 ) to dicoronylene (C 48 H 20 ), we present here a sample of results concerning both ground-state and excited-state properties. Our theoretical results are in reasonable agreement with the available experimental data. This makes them particularly precious when the latter are not easily obtainable, as is often the case for the highly reactive radicals and ions of such species. In another paper (Mulas et al., same volume) we show that our theoretical results can be reliably used to model the behaviour of these molecules in astrophysical environments

Theoretical description and predictions of the properties of superheavy nuclei

Energy Technology Data Exchange (ETDEWEB)

Sobiczewski, A [Department of Theoretical Physics, Andrzej Soltan Institute for Nuclear Studies (Poland)

2009-12-31

Theoretical descriptions of superheavy atomic nuclei are shortly reviewed and illustrated by their results. Such properties of these nuclei as their shapes, masses, fission barriers, decay modes, decay energies, half-lives, are discussed. Special attention is given to the shell structure of the nuclei, due to which they exist. The role of the physical studies of the superheavy nuclei for the chemical research on the superheavy elements and, more generally, the relationship between these two kinds of investigation is underlined. This stresses the importance of close cooperation between physicists and chemists, experimentalists and theoreticians, in these studies.

Synthesis, characterization, spectroscopic and theoretical studies of new zinc(II), copper(II) and nickel(II) complexes based on imine ligand containing 2-aminothiophenol moiety

Science.gov (United States)

Shafaatian, Bita; Mousavi, S. Sedighe; Afshari, Sadegh

2016-11-01

New dimer complexes of zinc(II), copper(II) and nickel(II) were synthesized using the Schiff base ligand which was formed by the condensation of 2-aminothiophenol and 2-hydroxy-5-methyl benzaldehyde. This tridentate Schiff base ligand was coordinated to the metal ions through the NSO donor atoms. In order to prevent the oxidation of the thiole group during the formation of Schiff base and its complexes, all of the reactions were carried out under an inert atmosphere of argon. The X-ray structure of the Schiff base ligand showed that in the crystalline form the SH groups were oxidized to produce a disulfide Schiff base as a new double Schiff base ligand. The molar conductivity values of the complexes in dichloromethane implied the presence of non-electrolyte species. The fluorescence properties of the Schiff base ligand and its complexes were also studied in dichloromethane. The products were characterized by FT-IR, 1H NMR, UV/Vis spectroscopies, elemental analysis, and conductometry. The crystal structure of the double Schiff base was determined by single crystal X-ray diffraction. Furthermore, the density functional theory (DFT) calculations were performed at the B3LYP/6-31G(d,p) level of theory for the determination of the optimized structures of Schiff base complexes.

Origin of electronic properties of PbGa2Se4 crystal: Experimental and theoretical investigations

International Nuclear Information System (INIS)

Babuka, T.; Kityk, I.V.; Parasyuk, O.V.; Myronchuk, G.; Khyzhun, O.Y.; Fedorchuk, A.O.; Makowska-Janusik, M.

2015-01-01

Graphical abstract: In the presented work the structural and electronic properties of the PbGa 2 Se 4 single crystal were investigated experimentally as well as theoretically. The XPS spectra, Urbach’s rule and steepness parameters of PbGa 2 Se 4 single crystal have been investigated for the first time. The quantum chemical calculations were also never performed before for the studied structure. The theoretically obtained data help to explain the properties of material. - Highlights: • Urbach’s rule and steepness parameters for PbGa 2 Se 4 crystals explored for the first time. • Non-reactivity of the PbGa 2 Se 4 surface was established by XPS. • DFT approach shows its efficiency to describe electronic properties of PbGa 2 Se 4 . • Electronic parameters are affected by existence of electron–phonon interaction. - Abstract: The PbGa 2 Se 4 crystal is a promising material for optoelectronic applications. It is caused by coexistence of the large polarized Pb cations and a huge contribution of anharmonic phonon subsystem caused by chalcogenide anions. In the present work the electronic and optical properties of the mentioned material were studied theoretically as well as experimentally by optical and X-ray photoelectron spectroscopy methods. The DFT approach has been used for the quantum chemical electronic properties calculations. Urbach rule and steepness parameters of the PbGa 2 Se 4 crystal have been evaluated for the first time. These parameters and Urbach energies increase with increasing temperature of the samples that is typical for the semiconducting materials. The XPS measurements of the investigated crystal reveal that all the spectral features are originated from core-level states of the constituent elements. Simultaneously these results also confirm non-reactivity of the PbGa 2 Se 4 surface. However, the titled single crystal possesses a number of intrinsic structural defects and vacancies thereby affecting its electronic properties. The

Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives.

Science.gov (United States)

Rokob, Tibor András; Srnec, Martin; Rulíšek, Lubomír

2012-05-21

In the last decade, we have witnessed substantial progress in the development of quantum chemical methodologies. Simultaneously, robust solvation models and various combined quantum and molecular mechanical (QM/MM) approaches have become an integral part of quantum chemical programs. Along with the steady growth of computer power and, more importantly, the dramatic increase of the computer performance to price ratio, this has led to a situation where computational chemistry, when exercised with the proper amount of diligence and expertise, reproduces, predicts, and complements the experimental data. In this perspective, we review some of the latest achievements in the field of theoretical (quantum) bioinorganic chemistry, concentrating mostly on accurate calculations of the spectroscopic and physico-chemical properties of open-shell bioinorganic systems by wave-function (ab initio) and DFT methods. In our opinion, the one-to-one mapping between the calculated properties and individual molecular structures represents a major advantage of quantum chemical modelling since this type of information is very difficult to obtain experimentally. Once (and only once) the physico-chemical, thermodynamic and spectroscopic properties of complex bioinorganic systems are quantitatively reproduced by theoretical calculations may we consider the outcome of theoretical modelling, such as reaction profiles and the various decompositions of the calculated parameters into individual spatial or physical contributions, to be reliable. In an ideal situation, agreement between theory and experiment may imply that the practical problem at hand, such as the reaction mechanism of the studied metalloprotein, can be considered as essentially solved.

Exploring 3D non-interpenetrated metal-organic framework with malonate-bridged Co(II) coordination polymer: structural elucidation and theoretical study

Science.gov (United States)

Hossain, Anowar; Mandal, Tripti; Mitra, Monojit; Manna, Prankrishna; Bauzá, Antonio; Frontera, Antonio; Seth, Saikat Kumar; Mukhopadhyay, Subrata

2017-12-01

A Co(II)-based coordination polymer with tetranuclear cobalt(II)-malonate cluster has been easily generated by aqueous medium self-assembly from Cobalt(II) chloride hexahydrate and malonic acid. The structure exhibits a non-interpenetrating, highly undulating two-dimensional (2D) bi-layer network with (4,4) topology. The crystal structure is composed of infinite interdigitated 2D metal-organic bi-layers which extended to an intricate 3D framework through the interbilayer hydrogen bonds. We have studied energetically by means of Density Functional Theory (DFT) calculations the H-bonding interactions that connect the 2D metal-organic bi-layers. The finite theoretical models have been used to compute conventional O‒H•••O and unconventional C‒H•••O interactions which plays a key role to build 3D architecture.

Synthesis, crystal structures and properties of new homoleptic Ni(II)/Pd(II) β-oxodithioester chelates

Science.gov (United States)

Yadav, Chote L.; Manar, Krishna K.; Yadav, Manoj K.; Tiwari, Neeraj; Singh, Rakesh K.; Drew, Michael G. B.; Singh, Nanhai

2018-05-01

Six new cis-chelate complexes, [M(L)2] (L = methyl-3-hydroxy-3-(furyl)-2-propenedithioate L1, M = Ni(II) 1, Pd(II) 4; methyl-3-hydroxy-3-(thiophenyl)-2-propenedithioate L2, M = Ni(II) 2, Pd(II) 5 and methyl-3-hydroxy-3-(phenyl)-2-propenedithioate L3, M = Ni(II) 3, Pd(II) 6 have been prepared and characterized by elemental analyses, spectroscopy (IR, UV-Vis., 1H and 13C{1H} NMR). The structures of 2-6 have been revealed by X-ray crystallography. In all the crystal structures, the metal has four-coordinate slightly distorted square planar geometry with a cis-configuration of the ligands. Anti-leishmanial properties of the complexes have been studied; 2, 3 and 6 showed potential anti-promastigote and anti-amastigote activities with IC50 values of 1.70 ± 0.50, 1.62 ± 0.19, 9.20 ± 2.16 μg/mL and IC50 2.50 ± 0.10, 2.05 ± 0.40, 12.84 ± 3.46 μg/mL respectively. Cytotoxicity assays on these complexes showed toxicity on the promastigotes but less toxicity against RAW 264.7 cell lines at different concentrations. Palladium complexes 4, 5 and 6 show luminescent characteristics in CH2Cl2 solution at room temperature. Complexes 1-6 are weakly conducting (σrt = 10-4-10-6 S cm-1, Ea = 0.19-1.13 eV) but show semiconducting behavior in the solid phase.

Fabrication, characterization and sensing properties of Cu(II) ion imprinted sol–gel thin film on QCM

International Nuclear Information System (INIS)

Su, Pi-Guey; Hung, Fang-Chieh; Lin, Po-Hung

2012-01-01

Cu(II)-molecularly imprinted sol–gel films (Cu(II)-MISGF), coated on a quartz crystal microbalance (QCM) chip, were fabricated using a sol–gel procedure. Co-hydrolysis and co-condensation of Cu(II) (templates), 3-aminopropyltrimethoxysilane (APTS, functional monomer) and tetraethoxysilane (TEOS, cross-linking agent) were performed with acid and base catalysis. The properties of the Cu(II)-MISGF were characterized by Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM) and the electrochemical methods of cyclic voltammetry (CV). Microstructural observations revealed that the acid-catalyzed system yielded more mechanically stable thin films. A combined Cu(II)-MISGF-QCM with flow injection analysis (FIA) method was utilized to investigate the sensing performance of the Cu(II)-MISGF, with special emphasis on the most important properties of sensitivity, selectivity and response time. The Cu(II)-MISGF-QCM sensor, at a TEOS/APTS molar ratio of 10, exhibited excellent selectivity and rapidly responded to Cu(II) ions. - Highlights: ► A Cu(II)-molecularly imprinted sol–gel thin film on chip was fabricated. ► The thin film had mechanical stability using acidic catalyst. ► The thin film had good selectivity and response time for Cu(II) ions.

Theoretical study of the chemical properties of cesium hydride; Teoreticke studium chemickych vlastnosti hydridu cezia

Energy Technology Data Exchange (ETDEWEB)

Skoviera, J [Univerzita Komenskeho v Bratislave, Prirodovedecka fakulta, Katedra fyzikalnej a teoretickej chemie, 84215 Bratislava (Slovakia)

2012-04-25

A theoretical study of radiofrequency source of hydrogen ions in the International Thermonuclear Experimental Reactor (ITER) used a cesium grid as a source of electrons for ionization of hydrogen. In the process of ionization of hydrogen, however, there is a weathering of cesium grid, resulting into a group of undesired products - cesium hydrides and materials derived from cesium hydride. We calculated the potential curves of cesium hydride and of its anion and cation, their spectroscopic properties and partly their electrical properties. To make electrical properties comparable with the experiment, we calculated for all also the vibration corrections. Lack of convergence in RASSCF step caused, that the electrical properties of excited states are still an open question of chemical properties of cesium hydride. (authors)

Materials science in microelectronics II the effects of structure on properties in thin films

CERN Document Server

Machlin, Eugene

2005-01-01

The subject matter of thin-films - which play a key role in microelectronics - divides naturally into two headings: the processing / structure relationship, and the structure / properties relationship. Part II of 'Materials Science in Microelectronics' focuses on the latter of these relationships, examining the effect of structure on the following: Electrical properties Magnetic properties Optical properties Mechanical properties Mass transport properties Interface and junction properties Defects and properties Captures the importance of thin films to microelectronic development Examines the cause / effect relationship of structure on thin film properties.

Molecular structure, spectroscopic studies, and coppersbnd oxygen bond strength of α-methyl and α-ethyl derivatives of copper (II) acetylacetonate; Experimental and theoretical approach

Science.gov (United States)

Seyedkatouli, Seyedabdollah; Vakili, Mohammad; Tayyari, Sayyed Faramarz; Afzali, Raheleh

2018-05-01

This paper presents a combined experimental and theoretical study on the Cusbnd O bond strength of copper (II) α-methylacetylacetonate, Cu(3-Meacac)2, and copper (II) α-ethylacetylacetonate, Cu(3-Etacac)2, complexes in comparison to that in copper (II) acetylacetonate, Cu(acac)2. For this purpose, the molecular structure, UV spectra, and complete vibrational assignment of target molecules were investigated by DFT, Natural Bond Orbital (NBO) theory, and Atoms-in-Molecules (AIM) analysis at the B3LYP/6-311G* level of theory. The mentioned results are compared with those in Cu(acac)2. Fourier transform-Raman, IR, and UV spectra of these complexes have been also recorded. A complete assignment of the observed band frequencies has been done. All theoretical and experimental spectroscopic results are consisting with a stronger metal-oxygen bond in Cu(3-Meacac)2 and Cu(3-Etacac)2 complexes compared with Cu(acac)2. In addition, these results confirm that there is no significant difference between the Cusbnd O bond strength of the Cu(3-Meacac)2 and Cu(3-Etacac)2 complexes.

Theoretical and Experimental Study on Electromechanical Coupling Properties of Multihammer Synchronous Vibration System

Directory of Open Access Journals (Sweden)

Xin Lai

2016-01-01

Full Text Available Industrial simulation of real external load using multiple exciting points or increasing exciting force by synchronizing multiple exciting forces requires multiple vibration hammers to be coordinated and work together. Multihammer vibration system which consists of several hammers is a complex electromechanical system with complex electromechanical coupling. In this paper, electromechanical coupling properties of such a multihammer vibration system were studied in detail using theoretical derivation, numerical simulation, and experiment. A kinetic model of multihammer synchronous vibration system was established, and approximate expressions for electromechanical coupling strength were solved using a small parameter periodic averaging method. Basic coupling rules and reasons were obtained. Self-synchronization and frequency hopping phenomenon were also analyzed. Subsequently, numerical simulations were carried out and electromechanical coupling process was obtained for different parameters. Simulation results verify correctness of the proposed model and results. Finally, experiments were carried out, self-synchronization and frequency hopping phenomenon were both observed, and results agree well with theoretical deduction and simulation results. These results provide theoretical foundations for multihammer synchronous vibration system and its synchronous control.

Physicochemical properties of 3,4,5-trimethoxybenzoates of Mn(II, Co(II, Ni(II and Zn(II

Directory of Open Access Journals (Sweden)

W. FERENC

2005-09-01

Full Text Available The complexes of Mn(II, Co(II, Ni(II, Cu(II and Zn(II with 3,4,5-trimethoxybenzoic acid anion of the formula: M(C10H11O52·nH2O, where n = 6 for Ni(II, n = 1 for Mn(II, Co(II, Cu(II, and n = 0 for Zn, have been synthesized and characterized by elemental analysis, IR spectroscopy, X–ray diffraction measurements, thermogravimetry and magnetic studies. They are crystalline compounds characterized by various symmetry. They decompose in various ways when heated in air to 1273 K. At first, they dehydrate in one step and form anhydrous salts. The final products of decomposition are oxides of the respective metals (Mn2O3, Co3O4, NiO, CuO, ZnO. The solubilities of the analysed complexes in water at 293 K are in the orders of 10-2 – 10-4 mol dm-3. The magnetic susceptibilities of the Mn(II, Co(II, Ni(II and Cu(II complexes were measured over the range of 76–303 K and the magnetic moments were calculated. The results show that the 3,4,5-trimethoxybenzoates of Mn(II, Co(II and Ni(II are high-spin complexes but that of Cu(II forms a dimer [Cu2(C10H11O54(H2O2]. The carboxylate groups bind as monodentate or bidentate chelating or bridging ligands.

Optical properties and quantum confinement of nanocrystalline II-IV semiconductor particles

NARCIS (Netherlands)

Dijken, Albert van

1999-01-01

In this thesis, experiments are described that were performed on suspensions of nanocrystalline II-IV semiconductor particles.The object of this research is to study quantum size effects in relation to the luminescence properties of these particles. A pre-requisite for performing studies of

Investigation of detergent effects on the solution structure of spinach Light Harvesting Complex II

Energy Technology Data Exchange (ETDEWEB)

Cardoso, Mateus B; Smolensky, Dmitriy; Heller, William T; O' Neill, Hugh, E-mail: hellerwt@ornl.gov, E-mail: oneillhm@ornl.gov [Center for Structural Molecular Biology, Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)

2010-11-01

The properties of spinach light harvesting complex II (LHC II), stabilized in the detergents Triton X-100 (TX100) and n-Octyl-{beta}-D-Glucoside (BOG), were investigated by small-angle neutron scattering (SANS). The LHC II-BOG scattering curve overlaid well with the theoretical scattering curve generated from the crystal structure of LHC II indicating that the protein preparation was in its native functional state. On the other hand, the simulated LHC II curve deviated significantly from the LHC II-TX100 experimental data. Analysis by circular dichroism spectroscopy supported the SANS analysis and showed that LHC II-TX100 is inactivated. This investigation has implications for extracting and stabilizing photosynthetic membrane proteins for the development of biohybrid photoconversion devices.

THEORETICAL AND EXPERIMENTAL RESEARCH OF STRENGTH PROPERTIES OF SPINE BEAM OF FREIGHT CARS

Directory of Open Access Journals (Sweden)

L. O. Neduzha

2018-02-01

Full Text Available Purpose. The purpose of this paper is to analyze the results of theoretical and experimental studies of the strength properties of rolling stock; search for design tools, modeling, selection, justification of the service life extension of freight cars and their elements. Methodology. The article is based on the finite element method (FEM. It makes possible to completely automate the calculation of mechanical systems, although, as a rule, it requires a much larger number of computational operations than the classical methods of mechanics. The modern level of development of computer technology opens wide opportunities for the introduction of FEM into engineering practice. FEM is implemented in many well-known and widely distributed software products that provide strength analysis of models of machines, mechanisms, structures, including the rolling stock of railways. Findings. The article presents an analysis of the theoretical and experimental studies of the strength properties of rolling stock elements on the example of the spine beam of freight cars; calculations were performed using a modern application program package. The presented example of use of the offered approach has shown its operation capacity and efficiency, as well as correctness of the research direction. The offered approach can be used when solving similar optimization tasks in research and developmental practice of transport mechanical engineering. Originality. The authors proposed me-thod of determining the reliability indicators and solving scientific and applied problem of calculating the elements of freight cars, taking into account the operation features and the loading mode impact. This allows determining their durability at the design stage. There were developed and investigated the models of the spine beam of a freight car, on the basis of which the dependences characterizing the stress-strain state of its elements were obtained. Scientifically substantiated results of

The water dimer II: Theoretical investigations

Energy Technology Data Exchange (ETDEWEB)

Mukhopadhyay, Anamika; Xantheas, Sotiris S.; Saykally, Richard J.

2018-03-29

As the archetype of hydrogen bonding between water molecules, the water dimer has been extensively studied by both theory and experiment for nearly seven decades. In this article, we present a detailed chronological review of the theoretical advances using electronic structure methods pertaining to the structure, hydrogen bonding and vibrational spectroscopy of the water dimer as well as the role of its potential energy surface in the development of classical force fields to describe intermolecular interaction in clusters and liquid water.

Syntheses and spectroscopic properties of mercury(II) and nickel(II ...

African Journals Online (AJOL)

Mercury(II) complex, [Hg2(BPTU-2H)Cl2] and nickel(II) complex, [Ni(BPTU-H)2] were prepared by reacting Bis(N-phenylthiourea), BPTU, with mercury(II) chloride and nickel(II) acetate respectively. The complexes were characterized by IR, diffuse reflectance, 1H NMR spectra and elemental analysis. BPTU acts as ...

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.

New strings for old Veneziano amplitudes. II. Group-theoretic treatment

Science.gov (United States)

Kholodenko, A. L.

2006-09-01

In this part of our four parts work we use theory of polynomial invariants of finite pseudo-reflection groups in order to reconstruct both the Veneziano and Veneziano-like (tachyon-free) amplitudes and the generating function reproducing these amplitudes. We demonstrate that such generating function and amplitudes associated with it can be recovered with help of finite dimensional exactly solvableN=2 supersymmetric quantum mechanical model known earlier from works of Witten, Stone and others. Using the Lefschetz isomorphism theorem we replace traditional supersymmetric calculations by the group-theoretic thus solving the Veneziano model exactly using standard methods of representation theory. Mathematical correctness of our arguments relies on important theorems by Shepard and Todd, Serre and Solomon proven respectively in the early 50s and 60s and documented in the monograph by Bourbaki. Based on these theorems, we explain why the developed formalism leaves all known results of conformal field theories unchanged. We also explain why these theorems impose stringent requirements connecting analytical properties of scattering amplitudes with symmetries of space-time in which such amplitudes act.

A theoretical case study of type I and type II beta-turns.

Science.gov (United States)

Czinki, Eszter; Császár, Attila G; Perczel, András

2003-03-03

NMR chemical shielding anisotropy tensors have been computed by employing a medium size basis set and the GIAO-DFT(B3LYP) formalism of electronic structure theory for all of the atoms of type I and type II beta-turn models. The models contain all possible combinations of the amino acid residues Gly, Ala, Val, and Ser, with all possible side-chain orientations where applicable in a dipeptide. The several hundred structures investigated contain either constrained or optimized phi, psi, and chi dihedral angles. A statistical analysis of the resulting large database was performed and multidimensional (2D and 3D) chemical-shift/chemical-shift plots were generated. The (1)H(alpha-13)C(alpha), (13)C(alpha-1)H(alpha-13)C(beta), and (13)C(alpha-1)H(alpha-13)C' 2D and 3D plots have the notable feature that the conformers clearly cluster in distinct regions. This allows straightforward identification of the backbone and side-chain conformations of the residues forming beta-turns. Chemical shift calculations on larger For-(L-Ala)(n)-NH(2) (n=4, 6, 8) models, containing a single type I or type II beta-turn, prove that the simple models employed are adequate. A limited number of chemical shift calculations performed at the highly correlated CCSD(T) level prove the adequacy of the computational method chosen. For all nuclei, statistically averaged theoretical and experimental shifts taken from the BioMagnetic Resonance Bank (BMRB) exhibit good correlation. These results confirm and extend our previous findings that chemical shift information from selected multiple-pulse NMR experiments could be employed directly to extract folding information for polypeptides and proteins.

Theoretical and Experimental: The Synthetic and Anion-Binding Properties of Tripodal Salicylaldehyde Derivatives

Directory of Open Access Journals (Sweden)

Zhong-Jie Xu

2016-05-01

Full Text Available A series of colorimetric anion probes 1–6 containing OH and NO2 groups were synthesized, and their recognition properties toward various anions were investigated by visual observation, ultraviolet–visible spectroscopy, fluorescence, 1H nuclear magnetic resonance titration spectra and theoretical investigation. Nanomaterials of three compounds 2–4 were prepared successfully. Four compounds 3–6 that contain electron-withdrawing substituents showed a high binding ability for AcO−. The host–guest complex formed through a 1:1 binding ratio, and color changes were detectable during the recognition process. Theoretical investigation analysis revealed that an intramolecular hydrogen bond existed in the structures of compounds and the roles of molecular frontier orbitals in molecular interplay. These studies suggested that this series of compounds could be used as colorimetric probes to detect of AcO−.

Theoretical and Numerical Properties of a Gyrokinetic Plasma: Issues Related to Transport Time Scale Simulation

International Nuclear Information System (INIS)

Lee, W.W.

2003-01-01

Particle simulation has played an important role for the recent investigations on turbulence in magnetically confined plasmas. In this paper, theoretical and numerical properties of a gyrokinetic plasma as well as its relationship with magnetohydrodynamics (MHD) are discussed with the ultimate aim of simulating microturbulence in transport time scale using massively parallel computers

Theoretical investigation on structural and electronic properties of PdO{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Viswanathan, E.; Sundareswari, M., E-mail: sund-uday@yahoo.co.in, E-mail: sundare65@gmail.com; Jayalakshmi, D. S.; Manjula, M. [Department of Physics, Sathyabama University, Jeppiaar Nagar, OMR, Chennai-600119 (India)

2015-06-24

Theoretical studies on rutile type Palladium Dioxide were carried out with the aim of analyzing structural and electronic properties at ambient condition using the first principle calculation based on density functional theory. Within the framework of density functional theory, we used full potential linearized augmented plane wave method(FP-LAPW) in Wien 2k code. The exchange and correlation effect is treated with generalized gradient approximation (GGA) using the Perdew, Burke and Eruzeroff form. The charge density plots, density of states and band structure are plotted and discussed.

Experimental Observation of Anisotropic Adler-Bell-Jackiw Anomaly in Type-II Weyl Semimetal WTe1.98 Crystals at the Quasiclassical Regime

Science.gov (United States)

Lv, Yang-Yang; Li, Xiao; Zhang, Bin-Bin; Deng, W. Y.; Yao, Shu-Hua; Chen, Y. B.; Zhou, Jian; Zhang, Shan-Tao; Lu, Ming-Hui; Zhang, Lei; Tian, Mingliang; Sheng, L.; Chen, Yan-Feng

2017-03-01

The asymmetric electron dispersion in type-II Weyl semimetal theoretically hosts anisotropic transport properties. Here, we observe the significant anisotropic Adler-Bell-Jackiw (ABJ) anomaly in the Fermi-level delicately adjusted WTe1.98 crystals. Quantitatively, CW , a coefficient representing the intensity of the ABJ anomaly along the a and b axis of WTe1.98 are 0.030 and 0.051 T-2 at 2 K, respectively. We found that the temperature-sensitive ABJ anomaly is attributed to a topological phase transition from a type-II Weyl semimetal to a trivial semimetal, which is verified by a first-principles calculation using experimentally determined lattice parameters at different temperatures. Theoretical electrical transport study reveals that the observation of an anisotropic ABJ along both the a and b axes in WTe1.98 is attributed to electrical transport in the quasiclassical regime. Our work may suggest that electron-doped WTe2 is an ideal playground to explore the novel properties in type-II Weyl semimetals.

Optical properties of infrared FELs from the FELI Facility II

Energy Technology Data Exchange (ETDEWEB)

Saeki, K.; Okuma, S.; Oshita, E. [Free Electron Laser Institute, Osaka (Japan)] [and others

1995-12-31

The FELI Facility II has succeeded in infrared FEL oscillation at 1.91 {mu} m using a 68-MeV, 40-A electron beam from the FELI S-band linac in February 27, 1995. The FELI Facility II is composed of a 3-m vertical type undulator ({lambda}u=3.8cm, N=78, Km a x=1.4, gap length {ge}20mm) and a 6.72-m optical cavity. It can cover the wavelength range of 1-5{mu}m. The FELs can be delivered from the optical cavity to the diagnostics room through a 40-m evacuated optical pipeline. Wavelength and cavity length dependences of optical properties such as peak power, average power, spectrum width, FEL macropulse, FEL transverse profile are reported.

Anisotropic mechanical properties and Stone-Wales defects in graphene monolayer: A theoretical study

International Nuclear Information System (INIS)

Fan, B.B.; Yang, X.B.; Zhang, R.

2010-01-01

We investigate the mechanical properties of graphene monolayer via the density functional theoretical (DFT) method. We find that the strain energies are anisotropic for the graphene under large strain. We attribute the anisotropic feature to the anisotropic sp 2 hybridization in the hexagonal lattice. We further identify that the formation energies of Stone-Wales (SW) defects in the graphene monolayer are determined by the defect concentration and also the direction of applied tensile strain, correlating with the anisotropic feature.

Physical chemistry II essentials

CERN Document Server

REA, The Editors of

1992-01-01

REA's Essentials provide quick and easy access to critical information in a variety of different fields, ranging from the most basic to the most advanced. As its name implies, these concise, comprehensive study guides summarize the essentials of the field covered. Essentials are helpful when preparing for exams, doing homework and will remain a lasting reference source for students, teachers, and professionals. Physical Chemistry II includes reaction mechanisms, theoretical approaches to chemical kinetics, gravitational work, electrical and magnetic work, surface work, kinetic theory, collisional and transport properties of gases, statistical mechanics, matter and waves, quantum mechanics, and rotations and vibrations of atoms and molecules.

Coligand-regulated assembly, fluorescence, and magnetic properties of Co(II) and Cd(II) complexes with a non-coplanar dicarboxylate

International Nuclear Information System (INIS)

Xin, Ling-Yun; Liu, Guang-Zhen; Ma, Lu-Fang; Wang, Li-Ya

2013-01-01

A non-coplanar dicarboxylate ndca (H 2 ndca=5-norbornene-2,3-dicarboxylic acid), combining with various dipyridyl-typed tectons, constructs six Cd(II)/Co(II) coordination polymers under hydrothermal conditions, namely [Co(ndca)(H 2 O)] n (1), ([Co(ndca)(bpe)(H 2 O)]·H 2 O) n (2), [Co(ndca)(bpa) 0.5 (H 2 O)] n (3), [Cd(ndca)(bpe)(H 2 O)] n (4), ([Cd(ndca)(bpa)(H 2 O)]·0.5H 2 O) n (5), and ([Cd(ndca)(bpp) (H 2 O)]·H 2 O) n (6) (bpe=1,2-di(4-pyridyl)ethylene, bpa=1,2-bi(4-pyridyl)ethane, and bpp=1,3-bis(4-pyridyl)propane). All these compounds contain various metal(II)–carboxylate motifs, including carboxylate binuclear (2, 4, 5), carboxylate chain (1, 6) and carboxylate layer (3), which are further extended by dipyridyl-typed coligands to afford a vast diversity of the structures with 2D pyknotic layers (1, 6), 2D open layer (5), 2D→3D interpenetrated networks (2,4), and 3D pillared-layer framework (3), respectively. In addition, fluorescent spectra of Cd(II) complexes and magnetic properties of Co(II) complexes are also given. - Graphical abstract: Six various cadmium(II)/cobalt(II)–organic frameworks were constructed by 5-norbornene-2,3-dicarboxylic acid and different bis(pyridine) rod-like tectons, and Cd (II) complexes exhibit blue–violet emissions, whereas Co (II) complexes show antiferromagnetic behaviours. Display Omitted

Calculation of the magnetic vector potential in the TJ-II; Calculo del Potencial Magnetico Vector en el TJ-II

Energy Technology Data Exchange (ETDEWEB)

Lopez Fraguas, A.; Lopez Bruna, D.; Romero, J. A.

2005-07-01

The properties of the vector magnetic potential and its usefulness to calculate magnetic fluxes in both stationary and time-dependent conditions are p revised in this report. We have adapted to the TJ-II Flexible Heliac efficient numerical expressions to calculate the vector potential, calculating in addition the magnetic flux with this formalism in circumstances whose complexity makes very convenient the use of the vector potential. The result on induced voltages offer theoretical support to the measurements of induced voltage due to the OH coils in the plasma, like the measurements provided by the loop voltage diagnostic installed in the TJ-II, as well as to the cylindrical approximation of the plasma often used to interpret experimental data. (Author) 11 refs.

Model of twelve properties of a set of organic solvents with graph-theoretical and/or experimental parameters.

Science.gov (United States)

Pogliani, Lionello

2010-01-30

Twelve properties of a highly heterogeneous class of organic solvents have been modeled with a graph-theoretical molecular connectivity modified (MC) method, which allows to encode the core electrons and the hydrogen atoms. The graph-theoretical method uses the concepts of simple, general, and complete graphs, where these last types of graphs are used to encode the core electrons. The hydrogen atoms have been encoded by the aid of a graph-theoretical perturbation parameter, which contributes to the definition of the valence delta, delta(v), a key parameter in molecular connectivity studies. The model of the twelve properties done with a stepwise search algorithm is always satisfactory, and it allows to check the influence of the hydrogen content of the solvent molecules on the choice of the type of descriptor. A similar argument holds for the influence of the halogen atoms on the type of core electron representation. In some cases the molar mass, and in a minor way, special "ad hoc" parameters have been used to improve the model. A very good model of the surface tension could be obtained by the aid of five experimental parameters. A mixed model method based on experimental parameters plus molecular connectivity indices achieved, instead, to consistently improve the model quality of five properties. To underline is the importance of the boiling point temperatures as descriptors in these last two model methodologies. Copyright 2009 Wiley Periodicals, Inc.

Physical Properties of the MER and Beagle II Landing Sites on Mars

Science.gov (United States)

Jakosky, B. M.; Pelkey, S. M.; Mellon, M. T.; Putzig, N.; Martinez-Alonso, S.; Murphy, N.; Hynek, B.

2003-12-01

The ESA Beagle II and the NASA Mars Exploration Rover spacecraft are scheduled to land on the martian surface in December 2003 and January 2004, respectively. Mission operations and success depends on the physical properties of the surfaces on which they land. Surface structural characteristics such as the abundances of loose, unconsolidated fine material, of fine material that has been cemented into a duricrust, and of rocks affect the ability to safely land and to successfully sample and traverse the surface. Also, physical properties affect surface and atmospheric temperatures, which affect lander and rover functionality. We are in the process of analyzing surface temperature information for these sites, derived from MGS TES and Odyssey THEMIS daytime and nighttime measurements. Our approach is to: (i) remap thermal inertia using TES data at ~3-km resolution, to obtain the most complete coverage possible; (ii) interpret physical properties from TES coverage in conjunction with other remote-sensing data sets; (iii) map infrared brightness using daytime and nighttime THEMIS data at 100-m resolution, and do qualitative analysis of physical properties and processes; and (iv) derive thermal inertia from THEMIS nighttime data in conjunction with daytime albedo measurements derived from TES, THEMIS, and MOC observations. In addition, we will use measured temperatures and derived thermal inertia to predict surface temperatures for the periods of the missions.

Theoretical predictions of anti-corrosive properties of THAM and its derivatives.

Science.gov (United States)

Malinowski, Szymon; Jaroszyńska-Wolińska, Justyna; Herbert, Tony

2017-12-04

We present quantum chemical theoretical estimations of the anti-corrosive properties of THAM (tris(hydroxymethyl)aminomethane) and three derivatives that differ in the number of benzene rings: THAM-1 (2-amino-3-hydroxy-2-(hydroxymethyl) propylobenzoate), THAM-2 (2-amino-2-(hydroxymetyl)prapan-1,3-diyldibenzoate) and THAM-3 (2-amino-propan-1,2,3-triyltribenzoate). Fourteen exchange-correlation functionals based on the density functional theory (DFT) were chosen for quantum chemical study of THAM derivatives. The objective was to examine the effect of benzene rings on potential anti-corrosive properties of THAM compounds. The results indicate that the addition of benzene rings in THAM derivatives is likely to significantly enhance electrostatic bonding of a THAM-based coating to a presented metal surface and, thus, its adhesion and long-term effect in corrosion inhibition. Whereas it is clear that all three derivatives appear to be superior in their bonding characteristics to pure THAM, the potential order of merit between the three is less clear, although THAM-3 presents as possibly superior.

Solar photocatalytic removal of Cu(II), Ni(II), Zn(II) and Pb(II): Speciation modeling of metal-citric acid complexes

International Nuclear Information System (INIS)

Kabra, Kavita; Chaudhary, Rubina; Sawhney, R.L.

2008-01-01

The present study is targeted on solar photocatalytic removal of metal ions from wastewater. Photoreductive deposition and dark adsorption of metal ions Cu(II), Ni(II), Pb(II) and Zn(II), using solar energy irradiated TiO 2 , has been investigated. Citric acid has been used as a hole scavenger. Modeling of metal species has been performed and speciation is used as a tool for discussing the photodeposition trends. Ninety-seven percent reductive deposition was obtained for copper. The deposition values of other metals were significantly low [nickel (36.4%), zinc (22.2%) and lead (41.4%)], indicating that the photocatalytic treatment process, using solar energy, was more suitable for wastewater containing Cu(II) ions. In absence of citric acid, the decreasing order deposition was Cu(II) > Ni(II) > Pb(II) > Zn(II), which proves the theoretical thermodynamic predictions about the metals

Macrocyclic receptor showing extremely high Sr(II)/Ca(II) and Pb(II)/Ca(II) selectivities with potential application in chelation treatment of metal intoxication.

Science.gov (United States)

Ferreirós-Martínez, Raquel; Esteban-Gómez, David; Tóth, Éva; de Blas, Andrés; Platas-Iglesias, Carlos; Rodríguez-Blas, Teresa

2011-04-18

Herein we report a detailed investigation of the complexation properties of the macrocyclic decadentate receptor N,N'-Bis[(6-carboxy-2-pyridil)methyl]-4,13-diaza-18-crown-6 (H(2)bp18c6) toward different divalent metal ions [Zn(II), Cd(II), Pb(II), Sr(II), and Ca(II)] in aqueous solution. We have found that this ligand is especially suited for the complexation of large metal ions such as Sr(II) and Pb(II), which results in very high Pb(II)/Ca(II) and Pb(II)/Zn(II) selectivities (in fact, higher than those found for ligands widely used for the treatment of lead poisoning such as ethylenediaminetetraacetic acid (edta)), as well as in the highest Sr(II)/Ca(II) selectivity reported so far. These results have been rationalized on the basis of the structure of the complexes. X-ray crystal diffraction, (1)H and (13)C NMR spectroscopy, as well as theoretical calculations at the density functional theory (B3LYP) level have been performed. Our results indicate that for large metal ions such as Pb(II) and Sr(II) the most stable conformation is Δ(δλδ)(δλδ), while for Ca(II) our calculations predict the Δ(λδλ)(λδλ) form being the most stable one. The selectivity that bp18c6(2-) shows for Sr(II) over Ca(II) can be attributed to a better fit between the large Sr(II) ions and the relatively large crown fragment of the ligand. The X-ray crystal structure of the Pb(II) complex shows that the Δ(δλδ)(δλδ) conformation observed in solution is also maintained in the solid state. The Pb(II) ion is endocyclically coordinated, being directly bound to the 10 donor atoms of the ligand. The bond distances to the donor atoms of the pendant arms (2.55-2.60 Å) are substantially shorter than those between the metal ion and the donor atoms of the crown moiety (2.92-3.04 Å). This is a typical situation observed for the so-called hemidirected compounds, in which the Pb(II) lone pair is stereochemically active. The X-ray structures of the Zn(II) and Cd(II) complexes show that

Synthesis, spectroscopic and antimicrobial properties of Co(II), Ni (II ...

African Journals Online (AJOL)

The objective of this study is to investigate the antimicrobial activity of novel Schiff base metal complexes. The resistance of micro-organisms to classical antimicrobial compounds poses a challenge to effective management and treatment of some diseases. In line with this, copper (II), nickel (II) and cobalt (II) complexes of ...

Theoretical analysis and real time implementation of a classical controller with intelligent properties

Directory of Open Access Journals (Sweden)

Essam Hendawi

2018-05-01

Full Text Available This paper presents theoretical analysis and experimental implementation of a classical controller with intelligent properties. The controller has constant parameters, but it performs as an intelligent controller. The controller design mimics the fuzzy logic controller in a classical form and combines the advantages of classical controllers and properties of intelligent controllers. The designed controller parameters force the controlled variable to behave such as a first order system with a desired time constant. DC motor practical system is used to demonstrate the effectiveness of the presented controller. Root locus and frequency response using Bode diagram are used to help the design of the controller parameters. Simulation and experimental results verify the high performance of the presented controller. Keywords: Classical controller, DC motor, Root locus, Frequency response, Arduino microcontroller

Theoretical radiative properties between states of the triplet manifold of NH radical

International Nuclear Information System (INIS)

Owono Owono, L.C.; Jaidane, N.; Ben Lakhdar, Z.

2007-12-01

Ab initio transition dipole moments between states of the triplet manifold of NH radical are presented. This enables the computation of various radiative characteristics such as Einstein coefficients, radiative lifetimes and oscillator strengths. These properties concern valence and Rydberg states as well for which spectroscopic parameters are rather scarce and sometimes inexistent. Our results show good agreement with available experimental data in comparison to other theoretical numbers reported in the literature. This helps to build confidence on the quantities for which data were not found for comparative purposes. It is expected that the present study may enhance further astrophysical and laboratory investigations. (author)

Coligand-regulated assembly, fluorescence, and magnetic properties of Co(II) and Cd(II) complexes with a non-coplanar dicarboxylate

Energy Technology Data Exchange (ETDEWEB)

Xin, Ling-Yun [College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang 471022 (China); Liu, Guang-Zhen, E-mail: gzliuly@126.com [College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang 471022 (China); Ma, Lu-Fang [College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang 471022 (China); Wang, Li-Ya [College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang 471022 (China); College of Chemistry and Pharmacy Engineering, Nanyang Normal University, Nanyang 473061 (China)

2013-10-15

A non-coplanar dicarboxylate ndca (H{sub 2}ndca=5-norbornene-2,3-dicarboxylic acid), combining with various dipyridyl-typed tectons, constructs six Cd(II)/Co(II) coordination polymers under hydrothermal conditions, namely [Co(ndca)(H{sub 2}O)]{sub n} (1), ([Co(ndca)(bpe)(H{sub 2}O)]·H{sub 2}O){sub n} (2), [Co(ndca)(bpa){sub 0.5}(H{sub 2}O)]{sub n} (3), [Cd(ndca)(bpe)(H{sub 2}O)]{sub n} (4), ([Cd(ndca)(bpa)(H{sub 2}O)]·0.5H{sub 2}O){sub n} (5), and ([Cd(ndca)(bpp) (H{sub 2}O)]·H{sub 2}O){sub n} (6) (bpe=1,2-di(4-pyridyl)ethylene, bpa=1,2-bi(4-pyridyl)ethane, and bpp=1,3-bis(4-pyridyl)propane). All these compounds contain various metal(II)–carboxylate motifs, including carboxylate binuclear (2, 4, 5), carboxylate chain (1, 6) and carboxylate layer (3), which are further extended by dipyridyl-typed coligands to afford a vast diversity of the structures with 2D pyknotic layers (1, 6), 2D open layer (5), 2D→3D interpenetrated networks (2,4), and 3D pillared-layer framework (3), respectively. In addition, fluorescent spectra of Cd(II) complexes and magnetic properties of Co(II) complexes are also given. - Graphical abstract: Six various cadmium(II)/cobalt(II)–organic frameworks were constructed by 5-norbornene-2,3-dicarboxylic acid and different bis(pyridine) rod-like tectons, and Cd (II) complexes exhibit blue–violet emissions, whereas Co (II) complexes show antiferromagnetic behaviours. Display Omitted.

Drastic Effect of the Peptide Sequence on the Copper-Binding Properties of Tripeptides and the Electrochemical Behaviour of Their Copper(II) Complexes.

Science.gov (United States)

Mena, Silvia; Mirats, Andrea; Caballero, Ana B; Guirado, Gonzalo; Barrios, Leoní A; Teat, Simon J; Rodriguez-Santiago, Luis; Sodupe, Mariona; Gamez, Patrick

2018-04-06

The binding and electrochemical properties of the complexes Cu II -HAH, Cu II -HWH, Cu II -Ac-HWH, Cu II -HHW, and Cu II -WHH have been studied by using NMR and UV/Vis spectroscopies, CV, and density functional calculations. The results obtained highlight the importance of the peptidic sequence on the coordination properties and, consequently, on the redox properties of their Cu II complexes. For Cu II -HAH and Cu II -HWH, no cathodic processes are observed up to -1.2 V; that is, the complexes exhibit very high stability towards copper reduction. This behaviour is associated with the formation of very stable square-planar (5,5,6)-membered chelate rings (ATCUN motif), which enclose two deprotonated amides. In contrast, for non-ATCUN Cu II -Ac-HWH, Cu II -HHW complexes, simulations seem to indicate that only one deprotonated amide is enclosed in the coordination sphere. In these cases, the main electrochemical feature is a reductive irreversible one electron-transfer process from Cu II to Cu I , accompanied with structural changes of the metal coordination sphere and reprotonation of the amide. Finally, for Cu II -WHH, two major species have been detected: one at low pH (10) with an ATCUN motif, both species coexisting at intermediate pH. The present study shows that the use of CV, using glassy carbon as a working electrode, is an ideal and rapid tool for the determination of the redox properties of Cu II metallopeptides. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Theoretical study of electronic and dynamic properties of simple metal clusters in jellium model

International Nuclear Information System (INIS)

El-Amine Madjet, M.

1994-01-01

We have studied the electronic properties of alkali-metal clusters in various theoretical approximations and in the framework of the spherical jellium model. We have investigated the ground state properties of alkali clusters both in the LDA (local density approximation) and in HF (Hartree-Fock) theory. We have compared the LDA predictions of the ground state properties to predictions obtained within the HF theory. Such a comparison permitted us to check the validity of the local density functional theory in describing the ground state of a finite fermion system. For the study of collective dipolar excitations in clusters, we have considered an electromagnetic excitation. We have investigated the collective modes in the following approximations: random phase approximation (RPA), time-dependent local-density approximation (TDLDA) and the sum-rules approach. An assessment of the approximation for the continuum state within the RPA is made by comparing with TDLDA calculations for the static and dynamic electronic properties. The comparative study that we have done on the exchange-correlation effects on the electronic and optical properties have shown that the discrepancies with measured data are due mostly to the jellium approximation for the ionic background. (author). 69 refs., 30 figs., 18 tabs

Evidence for topological type-II Weyl semimetal WTe2

KAUST Repository

Li, Peng

2017-12-11

Recently, a type-II Weyl fermion was theoretically predicted to appear at the contact of electron and hole Fermi surface pockets. A distinguishing feature of the surfaces of type-II Weyl semimetals is the existence of topological surface states, so-called Fermi arcs. Although WTe2 was the first material suggested as a type-II Weyl semimetal, the direct observation of its tilting Weyl cone and Fermi arc has not yet been successful. Here, we show strong evidence that WTe2 is a type-II Weyl semimetal by observing two unique transport properties simultaneously in one WTe2 nanoribbon. The negative magnetoresistance induced by a chiral anomaly is quite anisotropic in WTe2 nanoribbons, which is present in b-axis ribbon, but is absent in a-axis ribbon. An extra-quantum oscillation, arising from a Weyl orbit formed by the Fermi arc and bulk Landau levels, displays a two dimensional feature and decays as the thickness increases in WTe2 nanoribbon.

THEORETICAL MODELLING STUDY ON THE RELATIONSHIP BETWEEN MULTI-FREQUENCY MICROWAVE VEGETATION INDEX AND VEGETATION PROPERTIES (OPTICAL DEPTH AND SINGLE SCATTERING ALBEDO

Directory of Open Access Journals (Sweden)

S. Talebi

2018-04-01

Full Text Available This paper presents a theoretical study of derivation Microwave Vegetation Indices (MVIs in different pairs of frequencies using two methods. In the first method calculating MVI in different frequencies based on Matrix Doubling Model (to take in to account multi scattering effects has been done and analyzed in various soil properties. The second method was based on MVI theoretical basis and its independency to underlying soil surface signals. Comparing the results from two methods with vegetation properties (single scattering albedo and optical depth indicated partial correlation between MVI from first method and optical depth, and full correlation between MVI from second method and vegetation properties. The second method to derive MVI can be used widely in global microwave vegetation monitoring.

Synthesis and properties of a trinuclear copper(II) complex with trithiocyanurate bridge

Czech Academy of Sciences Publication Activity Database

Kopel, P.; Čermáková, Š.; Doležal, Karel; Kalińska, B.; Bieńko, A.; Mroziński, J.

2007-01-01

Roč. 81, č. 3 (2007), s. 327-335 ISSN 0137- 5083 Institutional research plan: CEZ:AV0Z50380511 Keywords : copper(II) * trithiocyanuric acid complexes * magnetic properties Subject RIV: CA - Inorganic Chemistry Impact factor: 0.483, year: 2007 http://ichf.edu.pl/pjch/pj-2007/pj-2007-03a.pdf

Structural, vibrational and theoretical studies of anilinium trichloroacetate: New hydrogen bonded molecular crystal with nonlinear optical properties

Science.gov (United States)

Tanak, H.; Pawlus, K.; Marchewka, M. K.; Pietraszko, A.

2014-01-01

In this work, we report a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of the potential nonlinear optical (NLO) material anilinium trichloroacetate. The FT-IR and FT-Raman spectra of the compound have been recorded together between 4000-80 cm-1 and 3600-80 cm-1 regions, respectively. The compound crystallizes in the noncentrosymmetric space group of monoclinic system. The optimized molecular structure, vibrational wavenumbers, IR intensities and Raman activities have been calculated by using density functional method (B3LYP) with 6-311++G(d,p) as higher basis set. The obtained vibrational wavenumbers and optimized geometric parameters were seen to be in good agreement with the experimental data. DSC measurements on powder samples do not indicate clearly on the occurrence of phase transitions in the temperature 113-293 K. The Kurtz and Perry powder reflection technique appeared to be very effective in studies of second-order nonlinear optical properties of the molecule. The non-linear optical properties are also addressed theoretically. The predicted NLO properties of the title compound are much greater than ones of urea. In addition, DFT calculations of the title compound, molecular electrostatic potential, frontier orbitals and thermodynamic properties were also performed at 6-311++G(d,p) level of theory. For title crystal the SHG efficiency was estimated by Kurtz-Perry method to be deff = 0.70 deff (KDP).

Theoretical prediction of the structural properties of uranium chalcogenides under high pressure

Science.gov (United States)

Kapoor, Shilpa; Yaduvanshi, Namrata; Singh, Sadhna

2018-05-01

Uranium chalcogenides crystallize in rock salt structure at normal condition and transform to Cesium Chloride structure at high pressure. We have investigated the transition pressure and volume drop of USe and UTe using three body potential model (TBIP). Present model includes long range Columbic, three body interaction forces and short range overlap forces operative up to next nearest neighbors. We have reported the phase transition pressure, relative volume collapses, the thermo physical properties such as molecular force constant (f), infrared absorption frequency (v0), Debye temperature (θD) and Gruneisen parameter (γ) of present chalcogenides and found that our results in general good agreement with experimental and other theoretical data.

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

Indian Academy of Sciences (India)

MITESH CHAKRABORTY

2017-11-28

Nov 28, 2017 ... 2Laser and Spectroscopy Laboratory, Department of Applied Physics, Indian Institute of ... The aim of the present paper is to employ theoretical methods to investigate the zero field splitting .... using quantum chemistry computational models has ..... The authors are grateful to the Science and Engineer-.

Enhancing photophysical and photochemical properties of zinc(II) phthalocyanine dyes by substitution of triptycene moieties

Energy Technology Data Exchange (ETDEWEB)

Al-Sohaimi, Bander Roshadan [Department of Chemistry, Faculty of Science, Taibah University, P.O. Box 344, Al-Madinah Al Munawwrah (Saudi Arabia); Pişkin, Mehmet [Çanakkale Onsekiz Mart University, Vocational School of Technical Sciences, Department of Food Technology, Çanakkale 17100 (Turkey); Aljuhani, Ateyatallah; Al-Raqa, Shaya Y. [Department of Chemistry, Faculty of Science, Taibah University, P.O. Box 344, Al-Madinah Al Munawwrah (Saudi Arabia); Durmuş, Mahmut, E-mail: durmus@gtu.edu.tr [Gebze Technical University, Department of Chemistry, P.O. Box 141, Gebze 41400, Kocaeli (Turkey)

2016-05-15

The symmetrical zinc(II) phthalocyanines conjugated with 9,10-dioctyl-6,7-dimethoxy-2,3-dioxytriptycene or 9,10-diundecyl-6,7-dimethoxy-2,3-dioxytriptycene moieties were synthesized in this study. These novel phthalocyanines were characterized by standard characterization techniques such as {sup 1}H-NMR, FT-IR, UV–vis, Mass and Elemental Analysis. All these phthalocyanines showed highly solubility and formed non-aggregated monomeric species in most of the organic solvents. Their photochemical properties such as singlet oxygen, and photodegradation quantum yields, and photophysical properties including fluorescence quantum yields and lifetimes were investigated in toluene. The fluorescence quenching behavior of the studied zinc(II) phthalocyanines by the addition of 1,4-benzoquinone were also described in toluene.

Enhancing photophysical and photochemical properties of zinc(II) phthalocyanine dyes by substitution of triptycene moieties

International Nuclear Information System (INIS)

Al-Sohaimi, Bander Roshadan; Pişkin, Mehmet; Aljuhani, Ateyatallah; Al-Raqa, Shaya Y.; Durmuş, Mahmut

2016-01-01

The symmetrical zinc(II) phthalocyanines conjugated with 9,10-dioctyl-6,7-dimethoxy-2,3-dioxytriptycene or 9,10-diundecyl-6,7-dimethoxy-2,3-dioxytriptycene moieties were synthesized in this study. These novel phthalocyanines were characterized by standard characterization techniques such as 1 H-NMR, FT-IR, UV–vis, Mass and Elemental Analysis. All these phthalocyanines showed highly solubility and formed non-aggregated monomeric species in most of the organic solvents. Their photochemical properties such as singlet oxygen, and photodegradation quantum yields, and photophysical properties including fluorescence quantum yields and lifetimes were investigated in toluene. The fluorescence quenching behavior of the studied zinc(II) phthalocyanines by the addition of 1,4-benzoquinone were also described in toluene.

Unprecedented Hexanuclear Cobalt(II Nonsymmetrical Salamo-Based Coordination Compound: Synthesis, Crystal Structure, and Photophysical Properties

Directory of Open Access Journals (Sweden)

Zong-Li Ren

2018-03-01

Full Text Available A novel hexanuclear Co(II coordination compound with a nonsymmetrical Salamo-type bisoxime ligandH4L, namely [{Co3(HL(MeO(MeOH2(OAc2}2]·2MeOH, was prepared and characterized by elemental analyses, UV–vis, IR and fluorescence spectra, and X-ray single-crystal diffraction analysis. Each Co(II is hexacoordinated, and possesses a distorted CoO6 or CoO4N2 octahedrons. The Co(II coordination compound possesses a self-assembled infinite 2D supramolecular structure with the help of the intermolecular C–H···O interactions. Meanwhile, the photophysical properties of the Co(II coordination compound were studied.

Quantum algebras in phenomenological description of particle properties

International Nuclear Information System (INIS)

Gavrilik, A.M.

2001-01-01

Quantum and q-deformed algebras find their application not only in mathematical physics and field theoretical context, but also in phenomenology of particle properties. We describe (i) the use of quantum algebras U q (su n ) corresponding to Lie algebras of the groups SU n , taken for flavor symmetries of hadrons, in deriving new high-accuracy hadron mass sum rules, and (ii) the use of (multimode) q-oscillator algebras along with q-Bose gas picture in modelling the properties of the intercept λ of two-pion (two-kaon) correlations in heavy-ion collisions, as λ shows sizable observed deviation from the expected Bose-Einstein type behavior. The deformation parameter q is in case (i) argued and in case (ii) conjectured to be connected with the Cabibbo angle θ c

Two new Zn(II) and Cd(II) coordinastion polymers based on amino-tetrazole and phenylcarboxylate: Syntheses, topological structures and photoluminescent properties

International Nuclear Information System (INIS)

Liu, Dong-Sheng; Sui, Yan; Chen, Weng-Tong; Huang, Jian-Gen; Chen, Jian-Zhong; Huang, Chang-Cang

2012-01-01

Two Zn(II) and Cd(II) compounds with the in-situ generated ligand of 5-amino-tetrazolate (atz − ) were prepared from the hydrothermal reactions of the corresponding Cd or Zn(II) salts with phenylcarboxylate, and characterized by elemental analysis, IR spectroscopy, and TGA. The results of X-ray crystallographic analysis reveal that compound [Zn 2 (BZA)(atz) 2 (OH)] n (1) (BZA=benzoic acid) presents a two-dimensional (2D) “hcb” topological network constructed from the ZnN 2 O 2 tetrahedra. In compound [Cd 6 (atz) 6 (PTA) 3 ] n (2) (PTA=terephthalic acid), the identical [Cd 3 (atz) 3 )] 3+ n clusters are connected by atz ligands to generate a 2D cationic layer, and the neighboring cationic layers are pillared by PTA giving birth to 3D network. After simplifying, the complicated 3D network of 2 can be presented as an unprecedented (4, 4, 10)-connected trinodal topology. The formations of the structures show a good example that using the combination of the in-situ generated ligand and other coligand synthetic strategy can construct interesting topological structures. The thermal stabilities and fluorescent properties of the complexes have also been studied. - Graphical abstract: Two d 10 metal complexes have been synthesized by employing mixed-ligand synthetic approach. Complex 1 presents a 2D “hcb” topological network. Complex 2 shows an unprecedented (4, 4, 10)-connected trinodal topology. Highlights: ► Coligand synthetic strategy was applied to obtain new MOFs with useful properties. ► Two new Zn(II) and Cd(II) complexes were constructed from the mixed-ligand. ► Topologically, compound 2 presented an unprecedented (4, 4, 10)-connected trinodal topology. ► The two compounds may be excellent candidates for potential photoactive material.

Theoretical study on photophysical properties of angular-shaped mercury(II) bis(acetylide) complexes as light-emitting materials

International Nuclear Information System (INIS)

Ran Xueqin; Feng Jikang; Wong, Wai-Yeung; Ren Aimin; Poon, Suk-Yue; Sun Chiachung

2010-01-01

An in-depth investigation on the optical and electronic properties of a series of mercury-containing and metal-free arylacetylenes with bridged heteroatoms was provided here. The geometric and electronic structures of the complexes in the ground state are studied with density functional theory and Hartree-Fock, whereas the lowest singlet and triplet excited states are optimized by singles configuration interaction (CIS) methods. At the time-dependent density functional theory (TD-DFT) level, molecular absorptions and emission properties were calculated on the basis of optimized ground- and excited-state geometries, respectively. The calculated lowest-lying absorptions of the investigated complexes are attributed to ligand-to-ligand charge transfer (LLCT), intraligand (IL) and ligand-to-metal charge transfer (LMCT). The results show that the optoelectronic properties for the complexes are affected by the transition-metal atom, various bridge heteroatoms and different end-group substituents. Moreover, the calculated data reveal that the studied molecules have improved charge-transfer rate, especially for designed molecules.

Syntheses, structural elucidation, thermal properties, theoretical quantum chemical studies (DFT and biological studies of barbituric–hydrazone complexes

Directory of Open Access Journals (Sweden)

Amina A. Soayed

2015-03-01

Full Text Available Condensation of barbituric acid with hydrazine hydrate yielded barbiturichydrazone (L which was characterized using IR, 1H NMR and mass spectra. The Co(II, Ni(II and Cu(II complexes derived from this ligand have been synthesized and structurally characterized by elemental analyses, spectroscopic methods (IR, UV–Vis and ESR and thermal analyses (TGA, DTG and DTA and the structures were further elucidated using quantum chemical density functional theory. Complexes of L were found to have the ML.nH2O stoichiometry with either tetrahedral or octahedral geometry. The ESR data showed the Cu(II complex to be in a tetragonal geometry. Theoretical investigation of the electronic structure of metal complexes at the TD-DFT/B3LYP level of theory has been carried out and discussed. The fundamental vibrational wavenumbers were calculated and a good agreement between observed and scaled calculated wavenumbers was achieved. Thermal studies were performed to deduce the stabilities of the ligand and complexes. Thermodynamic parameters, such as the order of reactions (n, activation energy ΔE∗, enthalpy of reaction ΔH∗ and entropy ΔS∗ were calculated from DTA curves using Horowitz–Metzger method. The ligand L and its complexes have been screened for their antifungal and antibacterial activities and were found to possess better biological activities compared to those of unsubstituted barbituric acid complexes.

Spectroscopic, electrochemical and photovoltaic properties of Pt(ii) and Pd(ii) complexes of a chelating 1,10-phenanthroline appended perylene diimide.

Science.gov (United States)

Işık Büyükekşi, Sebile; Şengül, Abdurrahman; Erdönmez, Seda; Altındal, Ahmet; Orman, Efe Baturhan; Özkaya, Ali Rıza

2018-02-20

In this study, a bis-chelating bridging perylene diimide ditopic ligand, namely N,N'-di(1,10-phenanthroline)-1,6,7,12-tetrakis-(4-methoxyphenoxy)perylene tetracarboxylic acid diimide (1), was synthesized and characterized. Further reactions of 1 with d 8 metal ions such as Pt(ii) and Pd(ii) having preferential square-planar geometry afforded the novel triads [(Cl 2 )M(ii)-(1)-M(ii)(Cl 2 )] where M(ii) = Pt(ii) (2), and Pd(ii) (3), respectively. The isolated triads and the key precursor were fully characterized by FT-IR, 1D-NMR ( 1 H NMR and 13 C DEPT NMR), 2D-NMR ( 1 H- 1 H COSY, 1 H- 13 C HSQC, 1 H- 13 C HMBC), MALDI-TOF mass and UV/Vis spectroscopy. The electrochemical properties of 1, 2 and 3 were investigated by cyclic voltammetry as well as in situ spectroelectrochemistry and also in situ electrocolorimetric measurements. These compounds were shown to exhibit net colour changes suitable for electrochromic applications. The compounds exhibited remarkably narrow HOMO-LUMO gaps, leading to their ease of reduction at low negative potentials. More importantly, dye-sensitized solar cells (DSSCs) were also fabricated using 1-3 to clarify the potential use of these complexes as a sensitizer. Analysis of the experimental data indicated that 2 has good potential as a sensitizer material for DSSCs.

ynthesis, theoretical study on Zinc (II and Ni(II complexes of 5-methoxyisatin 3-[N-(4-chlorophenyl thiosemicarbazone

Directory of Open Access Journals (Sweden)

Fatma Kandemirli

2012-03-01

Full Text Available Zinc(II and nickel(II-complexes of 5-methoxyisatin 3-[N-(4-chlorophenyl thiosemicarbazone] (H2MICP were synthesized and characterized by infrared, ultraviolet and 1H-NMR spectroscopies as well as elemental analysis. Model of H2MICP and its zinc(II and nickel(II-complexes were optimized with B3LYP method using 6-31G(d,p, 6-311G(d,p, 6-311++G(d,p, 6-311++G(2d,2p basis sets. The calculated 1H-NMR, UV and IR spectra data were compared with experimental results. In addition to the Natural Bond Orbital (NBO analysis of H2MICP and its Zinc(II and Nickel(II complexes, Fukui functions of H2MICP were also reported.

Nonlinear optical properties of systems based on ruthenium(II) tetra-15-crown-5-phthalocyaninate

International Nuclear Information System (INIS)

Grishina, A.D.; Gorbunova, Yu.G.; Enakieva, Yu.Yu.; Krivenko, T.V.; Savel'ev, V.V.; Vannikov, A.V.; Tsivadze, A.Yu.

2008-01-01

The third-order nonlinear optical properties of the ruthenium (II) complex with tetra-15-crown-5-phthalocyanine and axially coordinated triethylenediamine molecules (R 4 Pc)Ru(TED) 2 were analyzed by means of the z-scanning technique. A solution of (R 4 Pc)Ru(TED) 2 in tetrachloroethane was exposed to nanosecond laser pulses at a wavelength of 1064 nm. It was found that the third-order molecular polarizability of the Ru(II) complex is 4.5 x 10 -32 cm 4 /C (esu). The polarizability per molecule increases by a factor of 3.6 when the single molecule occurs in a supramolecular assembly of (R 4 Pc)Ru(TED) 2 complexes. The photoelectric and photorefractive properties at 1064 nm of polymer composites, determined by the supramolecular assemblies that exhibits optical absorption and photoelectric sensitivity in the near IR region, are reported [ru

A theoretical probe of high-valence uranium and transuranium silylamides: Structural and redox properties

Science.gov (United States)

Zhong, Yu-Xi; Guo, Yuan-Ru; Pan, Qing-Jiang

2016-02-01

Relativistic density functional theory was used to explore the structural and redox properties of 18 prototypical actinyl silylamides including a variation of metals (U, Np and Pu), metal oxidation states (VI and V) and equatorial ligands. A theoretical approach associated with implicit solvation and spin-orbit/multiplet corrections was proved to be reliable. A marked shift of reduction potentials of actinyl silylamides caused by changes of equatorial coordination ligands and implicit solvation was elucidated by analyses of electronic structures and single-electron reduction mechanism.

Psychometric properties of the School Fears Survey Scale for preadolescents (SFSS-II).

Science.gov (United States)

García-Fernández, José Manuel; Espada Sánchez, José Pedro; Orgilés Amorós, Mireia; Méndez Carrillo, Xavier

2010-08-01

This paper describes the psychometric properties of a new children's self-report measure. The School Fears Survey Scale, Form II (SFSS-II) assesses school fears in children from ages 8 to 11. The factor solution with a Spanish sample of 3,665 children isolated four factors: Fear of academic failure and punishment, fear of physical discomfort, fear of social and school assessment and anticipatory and separation anxiety. The questionnaire was tested by confirmatory factor analysis, which accounted for 55.80% of the total variance. Results indicated that the SFSS-II has a high internal consistency (alpha= .89). The results revealed high test-retest reliability and appropriate relationship with other scales. The age by gender interaction was significant. Two-way analysis of variance found that older children and girls had higher anxiety. The instrument shows adequate psychometric guarantees and can be used for the multidimensional assessment of anxiety in clinical and educational settings.

Theoretical study of heavy metal Cd, Cu, Hg, and Ni(II) adsorption on the kaolinite(0 0 1) surface

Energy Technology Data Exchange (ETDEWEB)

Zhao, Jian, E-mail: zhaojian0209@aliyun.com [Institute of Applied Physics and Computational Mathematics, PO Box 8009, Beijing 100088 (China); State Key Laboratory of Geomechanics and Deep Underground Engineering, China University of Mining and Technology, Beijing 100083 (China); He, Man-Chao [State Key Laboratory of Geomechanics and Deep Underground Engineering, China University of Mining and Technology, Beijing 100083 (China)

2014-10-30

Highlights: • We investigated the adsorption of Cd, Cu, Hg, and Ni(II) on kaolinite(0 0 1) surface. • The adsorption capabilities of the kaolinite for HM atoms were Ni > Cu > Cd > Hg(II). • The adsorption energy increases with the coverage for Cd, Cu, and Hg(II) atoms. • The adsorption energy decreases with the coverage for Ni(II) atoms. - Abstract: Heavy metal pollution is currently of great concern because it has been recognized as a potential threat to air, water, and soil. Adsorption was one of the most popular methods for the removal of heavy metal. The adsorption of heavy metal Cd, Cu, Hg, and Ni(II) atoms on the hydroxylated (0 0 1) surface of kaolinite was investigated using density-functional theory within the generalized gradient approximation and a supercell approach. The coverage dependence of the adsorption structures and energetics were systematically studied for a wide range of coverage Θ [from 0.11 to 1.0 monolayers (ML)] and adsorption sites. The most stable among all possible adsorption sites for Cd(II) atom was the two-fold bridge site followed by the one-fold top site, and the top site was the most favorite adsorption site for Cu and Ni(II) atoms, while the three-fold hollow site was the most stable adsorption site for Hg(II) atom followed by the two-fold bridge site. The adsorption energy increases with the coverage for Cd, Cu, and Hg(II) atoms, thus indicating the higher stability of surface adsorption and a tendency to the formation of adsorbate islands (clusters) with increasing the coverage. However, the adsorption energy of Ni(II) atoms decreases when increasing the coverage. The adsorption capabilities of the kaolinite clay for the heavy metal atoms were in the order of Ni > Cu > Cd > Hg(II). The other properties of the Cd, Cu, Hg, and Ni(II)/kaolinite(0 0 1) system including the different charge distribution, the lattice relaxation, and the electronic density of states were also studied and discussed in detail.

Theoretical study of heavy metal Cd, Cu, Hg, and Ni(II) adsorption on the kaolinite(0 0 1) surface

International Nuclear Information System (INIS)

Zhao, Jian; He, Man-Chao

2014-01-01

Highlights: • We investigated the adsorption of Cd, Cu, Hg, and Ni(II) on kaolinite(0 0 1) surface. • The adsorption capabilities of the kaolinite for HM atoms were Ni > Cu > Cd > Hg(II). • The adsorption energy increases with the coverage for Cd, Cu, and Hg(II) atoms. • The adsorption energy decreases with the coverage for Ni(II) atoms. - Abstract: Heavy metal pollution is currently of great concern because it has been recognized as a potential threat to air, water, and soil. Adsorption was one of the most popular methods for the removal of heavy metal. The adsorption of heavy metal Cd, Cu, Hg, and Ni(II) atoms on the hydroxylated (0 0 1) surface of kaolinite was investigated using density-functional theory within the generalized gradient approximation and a supercell approach. The coverage dependence of the adsorption structures and energetics were systematically studied for a wide range of coverage Θ [from 0.11 to 1.0 monolayers (ML)] and adsorption sites. The most stable among all possible adsorption sites for Cd(II) atom was the two-fold bridge site followed by the one-fold top site, and the top site was the most favorite adsorption site for Cu and Ni(II) atoms, while the three-fold hollow site was the most stable adsorption site for Hg(II) atom followed by the two-fold bridge site. The adsorption energy increases with the coverage for Cd, Cu, and Hg(II) atoms, thus indicating the higher stability of surface adsorption and a tendency to the formation of adsorbate islands (clusters) with increasing the coverage. However, the adsorption energy of Ni(II) atoms decreases when increasing the coverage. The adsorption capabilities of the kaolinite clay for the heavy metal atoms were in the order of Ni > Cu > Cd > Hg(II). The other properties of the Cd, Cu, Hg, and Ni(II)/kaolinite(0 0 1) system including the different charge distribution, the lattice relaxation, and the electronic density of states were also studied and discussed in detail

Theoretical prediction of the electronic transport properties of the Al-Cu alloys based on the first-principle calculation and Boltzmann transport equation

Science.gov (United States)

Choi, Garam; Lee, Won Bo

Metal alloys, especially Al-based, are commonly-used materials for various industrial applications. In this paper, the Al-Cu alloys with varying the Al-Cu ratio were investigated based on the first-principle calculation using density functional theory. And the electronic transport properties of the Al-Cu alloys were carried out using Boltzmann transport theory. From the results, the transport properties decrease with Cu-containing ratio at the temperature from moderate to high, but with non-linearity. It is inferred by various scattering effects from the calculation results with relaxation time approximation. For the Al-Cu alloy system, where it is hard to find the reliable experimental data for various alloys, it supports understanding and expectation for the thermal electrical properties from the theoretical prediction. Theoretical and computational soft matters laboratory.

Modeling thermodynamic properties of propane or tetrahydrofuran mixed with carbon dioxide or methane in structure-II clathrate hydrates

NARCIS (Netherlands)

Fang, Bin; Ning, Fulong; Cao, Pinqiang; Peng, Li; Wu, Jianyang; Zhang, Zhun; Vlugt, T.J.H.; Kjelstrup, Signe

2017-01-01

A sound knowledge of thermodynamic properties of sII hydrates is of great importance to understand the stability of sII gas hydrates in petroleum pipelines and in natural settings. Here, we report direct molecular dynamics (MD) simulations of the thermal expansion coefficient, the

Synthesis, Crystal Structure, Luminescence, Electrochemical and Antimicrobial Properties of Bis(salamo-Based Co(II Complex

Directory of Open Access Journals (Sweden)

Li Wang

2017-09-01

Full Text Available A newly designed Co(II complex, [Co3(L(OAc2(CH3OH2]·CH3OH, by the reaction of a bis(salamo-type tetraoxime ligand (H4L with Co(II acetate tetrahydrate was synthesized and characterized by elemental analyses, IR, UV-vis spectra and single-crystal X-ray crystallography. The UV-vis titration experiment manifested that a trinuclear (L:M = 1:3 complex was formed. It is worth noting that the two terminal Co(II (Co1 and Co3 atoms of the Co(II complex have different coordination modes and geometries unreported earlier. Furthermore, through intermolecular interactions (C–H···O, C–H···π and O–H···O, a 2D layer-like network is constructed. In addition, the fluorescence behaviors, antimicrobial activities and electrochemical properties of H4L and its Co(II complex were investigated.

The polarization response in InAs quantum dots: theoretical correlation between composition and electronic properties

International Nuclear Information System (INIS)

Usman, Muhammad; O’Reilly, Eoin P; Tasco, Vittorianna; Todaro, Maria Teresa; De Giorgi, Milena; Passaseo, Adriana; Klimeck, Gerhard

2012-01-01

III–V growth and surface conditions strongly influence the physical structure and resulting optical properties of self-assembled quantum dots (QDs). Beyond the design of a desired active optical wavelength, the polarization response of QDs is of particular interest for optical communications and quantum information science. Previous theoretical studies based on a pure InAs QD model failed to reproduce experimentally observed polarization properties. In this work, multi-million atom simulations are performed in an effort to understand the correlation between chemical composition and polarization properties of QDs. A systematic analysis of QD structural parameters leads us to propose a two-layer composition model, mimicking In segregation and In–Ga intermixing effects. This model, consistent with mostly accepted compositional findings, allows us to accurately fit the experimental PL spectra. The detailed study of QD morphology parameters presented here serves as a tool for using growth dynamics to engineer the strain field inside and around the QD structures, allowing tuning of the polarization response. (paper)

Evidence of Type-II Band Alignment in III-nitride Semiconductors: Experimental and theoretical investigation for In0.17Al0.83N/GaN heterostructures

Science.gov (United States)

Wang, Jiaming; Xu, Fujun; Zhang, Xia; An, Wei; Li, Xin-Zheng; Song, Jie; Ge, Weikun; Tian, Guangshan; Lu, Jing; Wang, Xinqiang; Tang, Ning; Yang, Zhijian; Li, Wei; Wang, Weiying; Jin, Peng; Chen, Yonghai; Shen, Bo

2014-01-01

Type-II band alignment structure is coveted in the design of photovoltaic devices and detectors, since it is beneficial for the transport of photogenerated carriers. Regrettably, for group-III-nitride wide bandgap semiconductors, all existing devices are limited to type-I heterostructures, owing to the unavailable of type-II ones. This seriously restricts the designing flexibility for optoelectronic devices and consequently the relevant performance of this material system. Here we show a brandnew type-II band alignment of the lattice-matched In0.17Al0.83N/GaN heterostructure from the perspective of both experimental observations and first-principle theoretical calculations. The band discontinuity is dominated by the conduction band offset ΔEC, with a small contribution from the valence band offset ΔEV which equals 0.1 eV (with being above). Our work may open up new prospects to realize high-performance III-Nitrides optoelectronic devices based on type-II energy band engineering. PMID:25283334

Cytotoxicity and inhibitory properties against topoisomerase II of doxorubicin and its formamidine derivatives.

Science.gov (United States)

Kik, Krzysztof; Studzian, Kazimierz; Wasowska-Łukawska, Małgorzata; Oszczapowicz, Irena; Szmigiero, Leszek

2009-01-01

This work was undertaken to compare cytotoxicity, DNA damaging properties and effect on DNA cleavage by topoisomerase II of the anthracycline drug doxorubicin (DOX) and its two derivatives with a formamidino group containing a cyclic amine moiety such as morpholine (DOXM) or hexamethyleneimine (DOXH). The tetrazolium dye colorimetric assay was used to determine the cytotoxic activity of anthracyclines toward L1210 leukemia cells. DNA damage was measured by alkaline elution technique. The effect of anthracyclines on DNA cleavage was studied in a cell-free system containing supercoiled pBR322 DNA and purified human topoisomerase II. The cytotoxicity data and the results of studies on the mechanism of DNA break formation by anthracyclines at the cellular level and in the cell-free system showed that the presence of the formamidino group in the doxorubicin molecule reduced its ability to stimulate DNA cleavage by DNA topoisomerase II. DNA topoisomerase II is not a primary cellular target for DOXM or DOXH. An advantageous feature of formamidinoanthracyclines is their mechanism of cytotoxic action which is not related to the inhibition of DNA topoisomerase II. Therefore this class of anthracyclines seems to be a good source for selection of an anticancer drug directed toward cancer cells with the developed multidrug resistance attributed to the presence of altered DNA topoisomerase II.

Properties of Anomalous and Type II Cepheids in the Small and Large Magellanic Clouds

Directory of Open Access Journals (Sweden)

Jurkovic Monika I.

2017-01-01

Full Text Available The Small Magellanic Cloud (SMC and Large Magellanic Cloud (LMC give us the possibility to study individual variable star types in a new way. Literature data provide us with photometric information about objects from the ultraviolet to the infrared. Here we would like to show the results of our study of 335 Anomalous and Type II Cepheids in the SMC and LMC detected by OGLE. Using the code More of DUSTY (MoD, a modified version of the DUSTY radiative transfer code, and the assumption that our objects are at a known distance, luminosity and effective temperature were determined. From these data the Hertzsprung-Russell diagram of these objects was compared with the theoretical models. The radius and masses of the examined stars was estimated, too. In the end, we have given the period-luminosity relations for the Anomalous and Type II Cepheids.

Final report on Phase II remedial action at the former Middlesex Sampling Plant and associated properties. Volume 2

International Nuclear Information System (INIS)

1985-04-01

Volume 2 presents the radiological measurement data taken after remedial action on properties surrounding the former Middlesex Sampling Plant during Phase II of the DOE Middlesex Remedial Action Program. Also included are analyses of the confirmatory radiological survey data for each parcel with respect to the remedial action criteria established by DOE for the Phase II cleanup and a discussion of the final status of each property. Engineering details of this project and a description of the associated health physics and environmental monitoring activities are presented in Volume 1

Calculation of the magnetic vector potential in the TJ-II

International Nuclear Information System (INIS)

Lopez Fraguas, A.; Lopez Bruna, D.; Romero, J. A.

2005-01-01

The properties of the vector magnetic potential and its usefulness to calculate magnetic fluxes in both stationary and time-dependent conditions are p revised in this report. We have adapted to the TJ-II Flexible Heliac efficient numerical expressions to calculate the vector potential, calculating in addition the magnetic flux with this formalism in circumstances whose complexity makes very convenient the use of the vector potential. The result on induced voltages offer theoretical support to the measurements of induced voltage due to the OH coils in the plasma, like the measurements provided by the loop voltage diagnostic installed in the TJ-II, as well as to the cylindrical approximation of the plasma often used to interpret experimental data. (Author) 11 refs

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

Theoretical study of elastic, mechanical and thermodynamic properties of MgRh intermetallic compound

Directory of Open Access Journals (Sweden)

S. Boucetta

2014-03-01

Full Text Available In the last years, Magnesium alloys are known to be of great technological importance and high scientific interest. In this work, density functional theory plane-wave pseudo potential method, with local density approximation (LDA and generalized gradient approximation (GGA are used to perform first-principles quantum mechanics calculations in order to investigate the structural, elastic and mechanical properties of the intermetallic compound MgRh with a CsCl-type structure. Comparison of the calculated equilibrium lattice constant and experimental data shows good agreement. The elastic constants were determined from a linear fit of the calculated stress–strain function according to Hooke's law. From the elastic constants, the bulk modulus B, shear modulus G, Young's modulus E, Poisson's ratio σ, anisotropy factor A and the ratio B/G for MgRh compound are obtained. The sound velocities and Debye temperature are also predicted from elastic constants. Finally, the linear response method has been used to calculate the thermodynamic properties. The temperature dependence of the enthalpy H, free energy F, entropy S, and heat capacity at constant volume Cv of MgRh crystal in a quasi-harmonic approximation have been obtained from phonon density of states and discussed for the first report. This is the first quantitative theoretical prediction of these properties.

Synthesis of a new ONNO donor tetradentate schiff base ligand and binuclear Cu(II) complex: Quantum chemical, spectroscopic and photoluminescence investigations

International Nuclear Information System (INIS)

Sarıoğlu, Ahmet Oral; Ceylan, Ümit; Yalçın, Şerife Pınar; Sönmez, Mehmet; Ceyhan, Gökhan; Aygün, Muhittin

2016-01-01

The Schiff base compound 3,3′-(1,4-phenylimino)-bis-[1,3-bis-(4-methoxyphenyl) propan-1-one)], formulated as C 40 H 36 N 2 O 6, and its Cu(II) complex were synthesized and characterized by analytical analysis, various spectral techniques such as FT-IR, NMR, UV–vis, magnetic measurements and molar conductivity. Thermo gravimetric analysis (TGA and DTA) carried out to obtain information about its thermal stability. The molecular structure and spectroscopic properties of the ligand were obtained with FT-IR, 1 H and 13 C NMR, UV–vis investigations as experimentally and compared with theoretical results obtained from DFT/B3LYP/6-311++G(d,p) basis set. In addition to molecular calculations of the title compound, molecular electrostatic potential (MEP), dipole moments, atomic charges, HOMO–LUMO, NLO and NBO analysis were computed. The calculated results show that the optimized geometry can well reproduce the crystal structure parameters, and the theoretical vibrational frequencies, 1 H and 13 C NMR chemical shifts show good agreement with experimental values. Photoluminescence properties of the ligand and its Cu(II) complex were examined. - Highlights: • FT-IR and 1 H– 13 C NMR spectra were recorded and compared with the theoretical results. • The photoluminescence properties were studied. • NLO, NBO analysis of the molecule were studied. • HOMO and LUMO energies, MEP distribution of the molecule were calculated.

A century of Gestalt psychology in visual perception: II. Conceptual and theoretical foundations.

Science.gov (United States)

Wagemans, Johan; Feldman, Jacob; Gepshtein, Sergei; Kimchi, Ruth; Pomerantz, James R; van der Helm, Peter A; van Leeuwen, Cees

2012-11-01

Our first review article (Wagemans et al., 2012) on the occasion of the centennial anniversary of Gestalt psychology focused on perceptual grouping and figure-ground organization. It concluded that further progress requires a reconsideration of the conceptual and theoretical foundations of the Gestalt approach, which is provided here. In particular, we review contemporary formulations of holism within an information-processing framework, allowing for operational definitions (e.g., integral dimensions, emergent features, configural superiority, global precedence, primacy of holistic/configural properties) and a refined understanding of its psychological implications (e.g., at the level of attention, perception, and decision). We also review 4 lines of theoretical progress regarding the law of Prägnanz-the brain's tendency of being attracted towards states corresponding to the simplest possible organization, given the available stimulation. The first considers the brain as a complex adaptive system and explains how self-organization solves the conundrum of trading between robustness and flexibility of perceptual states. The second specifies the economy principle in terms of optimization of neural resources, showing that elementary sensors working independently to minimize uncertainty can respond optimally at the system level. The third considers how Gestalt percepts (e.g., groups, objects) are optimal given the available stimulation, with optimality specified in Bayesian terms. Fourth, structural information theory explains how a Gestaltist visual system that focuses on internal coding efficiency yields external veridicality as a side effect. To answer the fundamental question of why things look as they do, a further synthesis of these complementary perspectives is required.

A Century of Gestalt Psychology in Visual Perception II. Conceptual and Theoretical Foundations

Science.gov (United States)

Wagemans, Johan; Feldman, Jacob; Gepshtein, Sergei; Kimchi, Ruth; Pomerantz, James R.; van der Helm, Peter A.; van Leeuwen, Cees

2012-01-01

Our first review paper on the occasion of the centennial anniversary of Gestalt psychology focused on perceptual grouping and figure-ground organization. It concluded that further progress requires a reconsideration of the conceptual and theoretical foundations of the Gestalt approach, which is provided here. In particular, we review contemporary formulations of holism within an information-processing framework, allowing for operational definitions (e.g., integral dimensions, emergent features, configural superiority, global precedence, primacy of holistic/configural properties) and a refined understanding of its psychological implications (e.g., at the level of attention, perception, and decision). We also review four lines of theoretical progress regarding the law of Prägnanz—the brain’s tendency of being attracted towards states corresponding to the simplest possible organization, given the available stimulation. The first considers the brain as a complex adaptive system and explains how self-organization solves the conundrum of trading between robustness and flexibility of perceptual states. The second specifies the economy principle in terms of optimization of neural resources, showing that elementary sensors working independently to minimize uncertainty can respond optimally at the system level. The third considers how Gestalt percepts (e.g., groups, objects) are optimal given the available stimulation, with optimality specified in Bayesian terms. Fourth, Structural Information Theory explains how a Gestaltist visual system that focuses on internal coding efficiency yields external veridicality as a side-effect. To answer the fundamental question of why things look as they do, a further synthesis of these complementary perspectives is required. PMID:22845750

Structural, magnetic and electronic properties of rare earth ternary oxides Li Ln(II) 2 Ln(III)O4

International Nuclear Information System (INIS)

Malki, M.

1987-06-01

Properties of a new class of rare earth ternary oxides Li Ln(II) 2 Ln(III)O 4 where Ln(II) is a divalent metal (Sr, Eu) and Ln(III) a trivalent rare earth (Eu, Gd, Dy, Er and Y). These orthorhombic compounds (type Li Eu 3 O 4 ) allow the study of many magnetic phenomena and their evolution in function of the nature of Ln(II) and Ln(III): diamagnetic ions Sr 2+ , Y 3+ ; isotrope magnetic ions: Eu 2+ , Gd 3+ and anisotrope magnetic ions Dy 3+ , Er 3+ . Magnetic and electric properties are obtained by classical techniques and from hyperfine interaction by Moessbauer spectroscopy. The possibility to use several Moessbauer resonance (nuclei Eu 151, Gd 155, Dy 161 and Er 166) completes informations obtained by the macroscopic study [fr

Coordination-organometallic hybrid materials based on the trinuclear M(II)-Ru(II) (M=Ni and Zn) complexes: Synthesis, structural characterization, luminescence and electrochemical properties

Science.gov (United States)

Pawal, S. B.; Lolage, S. R.; Chavan, S. S.

2018-02-01

A new series of trinuclear complexes of the type Ni[R-C6H4Ndbnd CH(O)C6H3Ctbnd CRu(dppe)2Cl]2 (1a-c) and Zn[Rsbnd C6H4Ndbnd CH(O)C6H3Ctbnd CRu(dppe)2Cl]2 (2a-c) have been prepared from the reaction of trans-[RuCl(dppe)2Ctbnd Csbnd C6H3(OH)(CHO)] (1) with aniline, 4-nitroaniline and 4-methoxyaniline (R1-3) in presence of nickel acetate and zinc acetate in CH2Cl2/MeOH (1:1) mixture. The structural properties of the complexes have been characterized by elemental analyses and spectroscopic techniques viz. FTIR, UV-Visible, 1H NMR and 31P NMR spectral studies. The crystal structure and morphology of the hybrid complexes was investigated with the help of X-ray powder diffraction (XRPD), Scanning electron microscopy (SEM) and Transmission electron microscopy (TEM). The thermal properties of 1a-c and 2a-c were studied by thermogravimetric (TG) analysis. The electrochemical behaviour of the complexes reveals that all complexes displayed a quasireversible redox behaviour corresponding to Ru(II)/Ru(III) and Ni(II)/Ni(III) couples for 1a-c and only Ru(II)/Ru(III) couple for 2a-c. All complexes are emissive in solution at room temperature revealing the influence of substituents and solvent polarity on emission properties of the complexes.

Radiative parameters for some transitions in Cu(II) and Ag(II) spectrum

International Nuclear Information System (INIS)

Biemont, E.; Blagoev, K.; Campos, J.; Mayo, R.; Malcheva, G.; Ortiz, M.; Quinet, P.

2005-01-01

Radiative parameters for transitions depopulating the levels belonging to the 3d 8 4s 2 configuration of Cu(II) and 4d 9 6s and 4d 9 5d configurations of Ag(II) have been obtained both theoretically and experimentally. On the experimental side, a laser-produced plasma was used as a source of Cu(II) and Ag(II) spectra. The light emitted by the plasma was focused on the input slit of a grating monochromator coupled with a time-resolved optical multichannel analyzer system. Spectral response calibration of the experimental system was made using a deuterium lamp in the wavelength range extending from 200 to 400-bar nm, and a standard tungsten lamp in the range from 350 to 600-bar nm. The transition probabilities were obtained using measured branching fractions and available radiative lifetimes of the corresponding states. On the theoretical side, a relativistic Hartree-Fock (HFR) approach, including core-polarization effects, has been used for the calculations. A reasonable agreement theory-experiment has been observed

BVR PHOTOMETRY OF SUPERGIANT STARS IN HOLMBERG II

Directory of Open Access Journals (Sweden)

Y.-J. Sohn

2006-03-01

Full Text Available We report the photometric properties in BVR bands for the resolved bright supergiant stars in the dwarf galaxy Holmberg II. The color-magnitude diagrams and color-color diagram of 374 resolved stars indicate that the majority of the member stars are supergiant stars with a wide range of spectral type between B-K. A comparison with theoretical evolutionary tracks indicates that the supergiant stars in the observed field have progenitor masses between ~10M_⨀ and 20M_⨀. The exponent of luminosity function in V is in good agreement with those of the Small and Large Magellanic Clouds.

Theoretical studies of the pressure-induced zinc-blende to cinnabar phase transition in CdTe and thermodynamical properties of each phase

International Nuclear Information System (INIS)

Brik, M.G.; Łach, P.; Karczewski, G.; Wojtowicz, T.; Kamińska, A.; Suchocki, A.

2013-01-01

Luminescence of CdTe quantum dots embedded in ZnTe is quenched at pressure of about 4.5 GPa in the high-pressure experiments. This pressure-induced quenching is attributed to the “zinc-blende–cinnabar” phase transition in CdTe, which was confirmed by the first-principles calculations. Theoretical analysis of the pressure at which the phase transition occurs for CdTe was performed using the CASTEP module of Materials Studio package with both generalized gradient approximation (GGA) and local density approximation (LDA). The calculated phase transition pressures are equal to about 4.4 GPa and 2.6 GPa, according to the GGA and LDA calculations, respectively, which is in a good agreement with the experimental value. Theoretically estimated value of the pressure coefficient of the band-gap luminescence in zinc-blende structure is in very good agreement with that recently measured in the QDs structures. The calculated Debye temperature, elastic constants and specific heat capacity for the zinc-blend structure agree well with the experimental data; the data for the cinnabar phase are reported here for the first time to the best of the authors' knowledge. - Highlights: • Quenching of luminescence of CdTe quantum dots embedded in ZnTe is theoretically explained. • The theoretical calculation of elastic and thermodynamic properties of CdTe by two types of ab-initio methods. • Theoretical calculations of some optical properties of CdTe under pressure in zinc-blende and cinnabar phases

A porous cadmium(II) framework. Synthesis, crystal structure, gas adsorption, and fluorescence sensing properties

Energy Technology Data Exchange (ETDEWEB)

Zhou, Pingping [College of Sciences, Agricultural University of Hebei, Baoding (China)

2017-05-18

The Cd{sup II} compound, namely [Cd(Tppa)(SO{sub 4})(H{sub 2}O)]{sub n} (1) [Tppa = tris(4-(pyridyl)phenyl) amine], was synthesized by the reaction of CdSO{sub 4}.8H{sub 2}O and Tppa under solvothermal conditions. Single crystal X-ray diffraction analysis revealed that compound 1 features a 3D porous framework based on 1D inorganic -[Cd-SO{sub 4}-Cd]{sub n}- chains. Topological analysis reveals that compound 1 represents a trinodal (3,4,6)-connected topological network with the point symbol of {6.7"2}{sub 2}{6"4.7.10}{6"4.7"5.8"4.10"2}. Gas adsorption properties investigations indicate that compound 1 exhibits moderate adsorption capacities for light hydrocarbons at room temperature. Luminescence property studies revealed that this Cd{sup II} compound exhibits high fluorescence sensitivity for sensing of CS{sub 2} molecule. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Photo-physical properties of dimers formed by tri-aryl pyrylium salts: experimental and theoretical study

International Nuclear Information System (INIS)

Lampre, Isabelle

1996-01-01

This research thesis reports the study of dimers formed in solution by aggregation of tri-aryl pyrylium salts, in order to establish a direct correlation between properties and electronic structure of components, on the one hand, and molecular pattern, on the other hand. The author adopted a multidisciplinary approach by using experimental techniques and calculations based on the excitonic theory and methods of quantum chemistry. First, the properties of the first excited states of cationic chromophores have been studied (characterisation of electronic transitions, relaxation at the singlet excited state, formation of triplet state). Then, the author analysed dimerisation processes and showed that each dimer is formed by two pairs of ions. She discusses some original optical properties of dimers. The geometry of dimers is theoretically determined by minimising the system interaction potential energy. Electronic transitions are then determined as linear combinations of transitions of two monomers. Properties are thus calculated and are in agreement with those deduced from spectral analysis. The experimentally noticed polarisation change and large Stokes displacement are then explained in terms of emission for a localised state on a chromophore [fr

Theoretical investigation of the structural stabilities, optoelectronic properties and thermodynamic characteristics of GaPxSb1-x ternary alloys

Science.gov (United States)

Oumelaz, F.; Nemiri, O.; Boumaza, A.; Ghemid, S.; Meradji, H.; Bin Omran, S.; El Haj Hassan, F.; Rai, D. P.; Khenata, R.

2018-06-01

In this theoretical study, we have investigated the structural, phase transition, electronic, thermodynamic and optical properties of GaPxSb1-x ternary alloys. Our calculations are performed with the WIEN2k code based on density functional theory using the full-potential linearized augmented plane wave method. For the electron exchange-correlation potential, a generalized gradient approximation within Wu-Cohen scheme is considered. The recently developed Tran-Blaha modified Becke-Johnson potential has also been used to improve the underestimated band gap. The structural properties, including the lattice constants, the bulk moduli and their pressure derivatives are in very good agreement with the available experimental data and theoretical results. Several structural phase transitions were studied here to establish the stable structure and to predict the phase transition under hydrostatic pressure. The computed transition pressure (Pt) of the material of our interest from the zinc blende (B3) to the rock salt (B1) phase has been determined and found to agree well with the experimental and theoretical data. The calculated band structure shows that GaSb binary compound and the ternary alloys are direct band gap semiconductors. Optical parameters such as the dielectric constants and the refractive indices are calculated and analyzed. The thermodynamic results are also interpreted and analyzed.

Synthesis, crystal structure, spectroscopic characterization and nonlinear optical properties of Co(II)- picolinate complex

Energy Technology Data Exchange (ETDEWEB)

Tamer, Ömer, E-mail: omertamer@sakarya.edu.tr; Avcı, Davut; Atalay, Yusuf

2015-11-15

A cobalt(II) complex of picolinate was synthesized, and its structure was fully characterized by the applying of X-ray diffraction method as well as FT-IR, FT-Raman and UV–vis spectroscopies. In order to both support the experimental results and convert study to more advanced level, density functional theory calculations were performed by using B3LYP level. Single crystal X-ray structural analysis shows that cobalt(II) ion was located to the center of distorted octahedral geometry. The C=O, C=C and C=N stretching vibrations were found as highly active and strong peaks, inducing the molecular charge transfer within Co(II) complex. The small energy gap between frontier molecular orbital energies was another indicator of molecular charge transfer interactions within Co(II) complex. The nonlinear optical properties of Co(II) complex were investigated at DFT/B3LYP level, and the hypepolarizability parameter was found to be decreased due to the presence of inversion symmetry. The natural bond orbital (NBO) analysis was performed to investigate molecular stability, hyperconjugative interactions, intramolecular charge transfer (ICT) and bond strength for Co(II) complex. Finally, molecular electrostatic potential (MEP) and spin density distributions for Co(II) complex were evaluated. - Highlights: • Co(II) complex of picolinate was prepared. • Its FT-IR, FT-Raman and UV–vis spectra were measured. • DFT calculations were performed to support experimental results. • Small HOMO-LUMO energy gap is an indicator of molecular charge transfer. • Spin density localized on Co(II) as well as O and N atoms.

The theoretical and computational models of the GASFLOW-II code

International Nuclear Information System (INIS)

Travis, J.R.

1999-01-01

GASFLOW-II is a finite-volume computer code that solves the time-dependent compressible Navier-Stokes equations for multiple gas species in a dispersed liquid water two-phase medium. The fluid-dynamics algorithm is coupled to the chemical kinetics of combusting gases to simulate diffusion or propagating flames in complex geometries of nuclear containments. GASFLOW-II is therefore able to predict gaseous distributions and thermal and pressure loads on containment structures and safety related equipment in the event combustion occurs. Current developments of GASFLOW-II are focused on hydrogen distribution, mitigation measures including carbon dioxide inerting, and possible combustion events in nuclear reactor containments. Fluid turbulence is calculated to enhance the transport and mixing of gases in rooms and volumes that may be connected by a ventilation system. Condensation, vaporization, and heat transfer to walls, floors, ceilings, internal structures, and within the fluid are calculated to model the appropriate mass and energy sinks. (author)

EPR of free radicals in solids II trends in methods and applications

CERN Document Server

Lund, Anders; Lund, Anders

2012-01-01

EPR of Free Radicals in Solids: Trends in Methods and Applications, 2nd ed. presents a critical two volume review of the methods and applications of EPR (ESR) for the study of free radical processes in solids. Emphasis is on the progress made in the developments in EPR technology, in the application of sophisticated matrix isolation techniques and in the advancement in quantitative EPR that have occurred since the 1st edition was published. Improvements have been made also at theoretical level, with the development of methods based on first principles and their application to the calculation of magnetic properties as well as in spectral simulations. EPR of Free Radicals in Solids II focuses on the trends in applications of experimental and theoretical methods to extract structural and dynamical properties of radicals and spin probes in solid matrices by continuous wave (CW) and pulsed techniques in nine chapters written by experts in the field. It examines the studies involving radiation- and photo-induced in...

Mechanical, Anisotropic, and Electronic Properties of XN (X = C, Si, Ge): Theoretical Investigations.

Science.gov (United States)

Ma, Zhenyang; Liu, Xuhong; Yu, Xinhai; Shi, Chunlei; Wang, Dayun

2017-08-08

The structural, mechanical, elastic anisotropic, and electronic properties of Pbca -XN (X = C, Si, Ge) are investigated in this work using the Perdew-Burke-Ernzerhof (PBE) functional, Perdew-Burke-Ernzerhof for solids (PBEsol) functional, and Ceperly and Alder, parameterized by Perdew and Zunger (CA-PZ) functional in the framework of density functional theory. The achieved results for the lattice parameters and band gap of Pbca -CN with the PBE functional in this research are in good accordance with other theoretical results. The band structures of Pbca -XN (X = C, Si, Ge) show that Pbca -SiN and Pbca -GeN are both direct band gap semiconductor materials with a band gap of 3.39 eV and 2.22 eV, respectively. Pbca -XN (X = C, Si, Ge) exhibits varying degrees of mechanical anisotropic properties with respect to the Poisson's ratio, bulk modulus, shear modulus, Young's modulus, and universal anisotropic index. The (001) plane and (010) plane of Pbca -CN/SiN/GeN both exhibit greater elastic anisotropy in the bulk modulus and Young's modulus than the (100) plane.

Theoretical modeling of the plasma-assisted catalytic growth and field emission properties of graphene sheet

International Nuclear Information System (INIS)

Sharma, Suresh C.; Gupta, Neha

2015-01-01

A theoretical modeling for the catalyst-assisted growth of graphene sheet in the presence of plasma has been investigated. It is observed that the plasma parameters can strongly affect the growth and field emission properties of graphene sheet. The model developed accounts for the charging rate of the graphene sheet; number density of electrons, ions, and neutral atoms; various elementary processes on the surface of the catalyst nanoparticle; surface diffusion and accretion of ions; and formation of carbon-clusters and large graphene islands. In our investigation, it is found that the thickness of the graphene sheet decreases with the plasma parameters, number density of hydrogen ions and RF power, and consequently, the field emission of electrons from the graphene sheet surface increases. The time evolution of the height of graphene sheet with ion density and sticking coefficient of carbon species has also been examined. Some of our theoretical results are in compliance with the experimental observations

Theoretical and methodological approaches to economic competitiveness (part II

Directory of Open Access Journals (Sweden)

Macari Vadim

2013-02-01

Full Text Available This article, on the basis of the study of many representative bibliographic sources, examines and tries to order from logical and scientific point of view some of the most common theoretical and methodological treatments of the essence, definition, phenomenon, types, characteristics and indices of economic competitiveness.

THEORETICAL AND METHODOLOGICAL APPROACHES TO ECONOMIC COMPETITIVENESS (Part II

Directory of Open Access Journals (Sweden)

Vadim MACARI

2013-02-01

Full Text Available This article, on the basis of the study of many representative bibliographic sources, examines and tries to order from logical and scientific point of view some of the most common theoretical and methodological treatments of the essence, definition, phenomenon, types, characteristics and indices of economic competitiveness.

Theoretical investigation of thermophysical properties in two-temperature argon-helium thermal plasma

International Nuclear Information System (INIS)

Sharma, Rohit; Singh, Kuldip; Singh, Gurpreet

2011-01-01

The thermophysical properties of argon-helium thermal plasma have been studied in the temperature range from 5000 to 40 000 K at atmospheric pressure in local thermodynamic equilibrium and non-local thermodynamic equilibrium conditions. Two cases of thermal plasma considered are (i) ground state plasma in which all the atoms and ions are assumed to be in the ground state and (ii) excited state plasma in which atoms and ions are distributed over various possible excited states. The influence of electronic excitation and non-equilibrium parameter θ = T e /T h on thermodynamic properties (composition, degree of ionization, Debye length, enthalpy, and total specific heat) and transport properties (electrical conductivity, electron thermal conductivity, and thermal diffusion ratio) have been studied. Within the framework of Chapman-Enskog method, the higher-order contributions to transport coefficient and their convergence are studied. The influence of different molar compositions of argon-helium plasma mixture on convergence of higher-orders is investigated. Furthermore, the effect of different definitions of Debye length has also been examined for electrical conductivity and it is observed that electrical conductivity with the definition of Debye length (in which only electrons participate in screening) is less than that of the another definition (in which both the electrons and ions participate in screening) and this deviation increases with electron temperature. Finally, the effect of lowering of ionization energy is examined on electron number density, Debye length, and higher-order contribution to electrical conductivity. It is observed that the lowering of the ionization energy affects the electron transport-properties and consequently their higher-order contributions depending upon the value of the non-equilibrium parameter θ.

Photophysical Properties of II-VI Semiconductor Nanocrystals

Science.gov (United States)

Gong, Ke

As it is well known, semiconductor nanocrystals (also called quantum dots, QDs) are being actively pursued for use in many different types of luminescent optical materials. These materials include the active media for luminescence downconversion in artificial lighting, lasers, luminescent solar concentrators and many other applications. Chapter 1 gives general introduction of QDs, which describe the basic physical properties and optical properties. Based on the experimental spectroscopic study, a semiquantitative method-effective mass model is employed to give theoretical prediction and guide. The following chapters will talks about several topics respectively. A predictive understanding of the radiative lifetimes is therefore a starting point for the understanding of the use of QDs for these applications. Absorption intensities and radiative lifetimes are fundamental properties of any luminescent material. Meantime, achievement of high efficiency with high working temperature and heterostructure fabrication with manipulation of lattice strain are not easy and need systematic investigation. To make accurate connections between extinction coefficients and radiative recombination rates, chapter 2 will consider three closely related aspects of the size dependent spectroscopy of II-VI QDs. First, it will consider the existing literature on cadmium selenide (CdSe) QD absorption spectra and extinction coefficients. From these results and fine structure considerations Boltzmann weighted radiative lifetimes are calculated. These lifetimes are compared to values measured on very high quality CdSe and CdSe coated with zinc selenide (ZnSe) shells. Second, analogous literature data are analyzed for cadmium telluride (CdTe) nanocrystals and compared to lifetimes measured for very high quality QDs. Furthermore, studies of the absorption and excitation spectra and measured radiative lifetimes for CdTe/CdSe Type-II core/shell QDs are reported. These results are also analyzed in

The green hemoproteins of bovine erythrocytes. II. Spectral, ligand-binding, and electrochemical properties.

Science.gov (United States)

DeFilippi, L J; Hultquist, D E

1978-05-10

The two green hemoproteins isolated from bovine erythrocytes (form I and form II) have been characterized as to spectral, electrochemical, and chemical properties. The absorption spectra of the isolated hemoproteins are typical of high spin ferric states. Reduction of the hemoproteins yields high spin ferrohemoproteins. Complexation of the ferrohemoproteins with CO and the ferrihemoproteins with cyanide yields low spin complexes, demonstrating the presence of an exchangeable weak field ligand in both the ferrous and ferric states of the hemoproteins. The differences in position and intensity of the absorption peaks of the visible spectra allow the two forms to be distinguished from one another. The midpoint potential of forms I and II were found to be +0.075 and +0.019 V, respectively, at pH 6.4 and +0.038 and -0.005 V, respectively, at pH 7.0. This is consistent with the gaining of 1 proton/electron during the reduction. The Nernst plot reveals an unusual 0.5-electron transfer, whereas a quantitative titration demonstrates a 1-electron transfer. Form I binds cyanide more tightly than form II (KD of 84 and 252 micrometer, respectively). The observed spectral, electrochemical, and ligand-binding differences between forms I and II can be explained in terms of a greater electron-withdrawing ability of the side chains of the heme of form I relative to the heme of form II.

Physicochemical properties of aluminium alloys with elements of II and III groups of periodic table

International Nuclear Information System (INIS)

Eshov, B.B.

2016-01-01

The purpose of the present work is to establish the mechanism and regularities of changes of physicochemical properties of binary and multicomponent aluminium alloys with elements of II and III groups of periodic table as well as optimization and elaboration of new alloys.

Adsorption of Pb(II), Cu(II), Cd(II), Zn(II), Ni(II), Fe(II), and As(V) on bacterially produced metal sulfides.

Science.gov (United States)

Jong, Tony; Parry, David L

2004-07-01

The adsorption of Pb(II), Cu(II), Cd(II), Zn(II), Ni(II), Fe(II) and As(V) onto bacterially produced metal sulfide (BPMS) material was investigated using a batch equilibrium method. It was found that the sulfide material had adsorptive properties comparable with those of other adsorbents with respect to the specific uptake of a range of metals and, the levels to which dissolved metal concentrations in solution can be reduced. The percentage of adsorption increased with increasing pH and adsorbent dose, but decreased with increasing initial dissolved metal concentration. The pH of the solution was the most important parameter controlling adsorption of Cd(II), Cu(II), Fe(II), Ni(II), Pb(II), Zn(II), and As(V) by BPMS. The adsorption data were successfully modeled using the Langmuir adsorption isotherm. Desorption experiments showed that the reversibility of adsorption was low, suggesting high-affinity adsorption governed by chemisorption. The mechanism of adsorption for the divalent metals was thought to be the formation of strong, inner-sphere complexes involving surface hydroxyl groups. However, the mechanism for the adsorption of As(V) by BPMS appears to be distinct from that of surface hydroxyl exchange. These results have important implications to the management of metal sulfide sludge produced by bacterial sulfate reduction.

Bis(bipyridine)ruthenium(II) complexes with an aliphatic sulfinato donor: synthesis, characterization, and properties.

Science.gov (United States)

Tamura, Motoshi; Tsuge, Kiyoshi; Igashira-Kamiyama, Asako; Konno, Takumi

2011-06-06

Treatment of a thiolato-bridged Ru(II)Ag(I)Ru(II) trinuclear complex, [Ag{Ru(aet)(bpy)(2)}(2)](3+) (aet = 2-aminoethanthiolate; bpy = 2,2'-bipyridine), with NaI in aqueous ethanol under an aerobic condition afforded a mononuclear ruthenium(II) complex having an S-bonded sulfinato group, [1](+) ([Ru(aesi-N, S)(bpy)(2)](+) (aesi = 2-aminoethanesulfinate)). Similar treatment of optically active isomers of an analogous Ru(II)Ag(I)Ru(II) trinuclear complex, Δ(D)Δ(D)- and Λ(D)Λ(D)-[Ag{Ru(d-Hpen-O,S)(bpy)(2)}(2)](3+) (d-pen = d-penicillaminate), with NaI also produced mononuclear ruthenium(II) isomers with an S-bonded sulfinato group, Δ(D)- and Λ(D)-[2](+) ([Ru(d-Hpsi-O,S)(bpy)(2)](+) (d-psi = d-penicillaminesulfinate)), respectively, retaining the bidentate-O,S coordination mode of a d-Hpen ligand and the absolute configuration (Δ or Λ) about a Ru(II) center. On refluxing in water, the Δ(D) isomer of [2](+) underwent a linkage isomerization to form Δ(D)-[3] (+) ([Ru(d-Hpsi-N,S)(bpy)(2)](+)), in which a d-Hpsi ligand coordinates to a Ru(II) center in a bidentate-N,S mode. Complexes [1](+), Δ(D)- and Λ(D)-[2](+), and Δ(D)-[3](+) were fully characterized by electronic absorption, CD, NMR, and IR spectroscopies, together with single-crystal X-ray crystallography. The electrochemical properties of these complexes, which are highly dependent on the coordination mode of sulfinate ligands, are also described. © 2011 American Chemical Society

New theoretical development for the calculating of physical properties of D2O

International Nuclear Information System (INIS)

Moreira, Osvaldo

2011-01-01

In this work we have developed a new method for calculating the physical properties of heavy water, D 2 O, using the Helmholtz free energy state function, A = U − T S, exclusively for this molecule. The state function has been calculated as ā = ā 0 +ā 1 (specific dimensionless values), where ā 0 is related to the properties of heavy water in gaseous state and ā 1 describes the liquid state. The canonical variables of the state function are absolute temperature and volume. To calculate the physical properties defining absolute pressure and temperature, here a variable change method was developed, based on the solution of a differential equation (function ζ) using numerical algorithms (scaling and Newton-Raphson). Physical quantities calculated are: density ϱ(specific volume υ), specific enthalpy h and entropy s. The results obtained agree completely with the values calculated by the National Institute of Standards and Technology (NIST). In this report it has also proposed an adjustment function to calculate the saturation absolute temperature of heavy water as a function of the pressure: T s (p) = exp[a·b(p)], where a is a vector of constant coefficients and b a vector function of pressure, using theoretical values and extending the wording proposed by the Oak Ridge National Laboratory. The new setting has an error less than 0.03%. (author)

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.

Interesting properties of some iron(II), copper(I) and copper(II ...

Indian Academy of Sciences (India)

Administrator

Tridendate ligands with nitrogen centers, generally well-known as the tripod ligands, have been of considerable interest to inorganic chemists dealing with the preparation of model compounds for hemocyanin, tyrosinase etc. We have found that such ligands when complexed with iron(II) and copper(II) and copper(I) ions ...

Spectroscopic and DFT studies of flurbiprofen as dimer and its Cu(II) and Hg(II) complexes

Science.gov (United States)

Sagdinc, Seda; Pir, Hacer

2009-07-01

The vibrational study in the solid state of flurbiprofen and its Cu(II) and Hg(II) complexes was performed by IR and Raman spectroscopy. The changes observed between the IR and Raman spectra of the ligand and of the complexes allowed us to establish the coordination mode of the metal in both complexes. The comparative vibrational analysis of the free ligand and its complexes gave evidence that flurbiprofen binds metal (II) through the carboxylate oxygen. The fully optimized equilibrium structure of flurbiprofen and its metal complexes was obtained by density functional B3LYP method by using LanL2DZ and 6-31 G(d,p) basis sets. The harmonic vibrational frequencies, infrared intensities and Raman scattering activities of flurbiprofen were calculated by density functional B3LYP methods by using 6-31G(d,p) basis set. The scaled theoretical wavenumbers showed very good agreement with the experimental values. The electronic properties of the free molecule and its complexes were also performed at B3LYP/6-31G(d,p) level of theory. Detailed interpretations of the infrared and Raman spectra of flurbiprofen are reported. The UV-vis spectra of flurbiprofen and its metal complexes were also investigated in organic solvents.

Application of a two fluid theoretical plasma transport model on current tokamak reactor designs

International Nuclear Information System (INIS)

Ibrahim, E.; Fowler, T.K.

1987-06-01

In this work, the new theoretical transport models to TIBER II design calculations are described and the results are compared with recent experimental data in large tokamaks (TFTR, JET). Tang's method is extended to a two-fluid model treating ions and electrons separately. This allows for different ion and electron temperatures, as in recent low-density experiments in TFTR, and in the TIBER II design itself. The discussion is divided into two parts: (1) Development of the theoretical transport model and (2) calibration against experiments and application to TIBER II

Some experimental aspects of optimality theoretic pragmatics

NARCIS (Netherlands)

Blutner, R.; Németh T., E.; Bibok, K.

2010-01-01

The article has three main concerns: (i) it gives a concise introduction into optimality-theoretic pragmatics; (ii) it discusses the relation to alternative accounts (relevance theory and Levinson's theory of presumptive meanings); (iii) it reviews recent findings concerning the psychological

Theoretical study on the electronic and optical properties of bulk and surface (001) InxGa1-xAs

Science.gov (United States)

Liu, XueFei; Ding, Zhao; Luo, ZiJiang; Zhou, Xun; Wei, JieMin; Wang, Yi; Guo, Xiang; Lang, QiZhi

2018-05-01

The optical properties of surface and bulk InxGa1-xAs materials are compared systematically first time in this paper. The band structures, density of states and optical properties including dielectric function, reflectivity, absorption coefficient, loss function and refractive index of bulk and surface InxGa1-xAs materials are investigated by first-principles based on plane-wave pseudo-potentials method within the LDA approximation. The results agree well with the available theoretical and experimental studies and indicate that the electronic and optical properties of bulk and surface InxGa1-xAs materials are much different, and the results show that the considered optical properties of the both materials vary with increasing indium composition in an opposite way. The calculations show that the optical properties of surface In0.75Ga0.25As material are unexpected to be far from the other two indium compositions of surface InxGa1-xAs materials while the optical properties of bulk InxGa1-xAs materials vary with increasing indium composition in an expected regular way.

Non-bonding interactions and non-covalent delocalization effects play a critical role in the relative stability of group 12 complexes arising from interaction of diethanoldithiocarbamate with the cations of transition metals Zn(II), Cd(II), and Hg(II): a theoretical study.

Science.gov (United States)

Bahrami, Homayoon; Farhadi, Saeed; Siadatnasab, Firouzeh

2016-07-01

The chelating properties of diethanoldithiocarbamate (DEDC) and π-electron flow from the nitrogen atom to the sulfur atom via a plane-delocalized π-orbital system (quasi ring) was studied using a density functional theory method. The molecular structure of DEDC and its complexes with Zn(II), Cd(II), and Hg(II) were also considered. First, the geometries of this ligand and DEDC-Zn(II), DEDC-Cd(II), and DEDC-Hg(II) were optimized, and the formation energies of these complexes were then calculated based on the electronic energy, or sum of electronic energies, with the zero point energy of each species. Formation energies indicated the DEDC-Zn(II) complex as the most stable complex, and DEDC-Cd(II) as the least stable. Structural data showed that the N1-C2 π-bond was localized in the complexes rather than the ligand, and a delocalized π-bond over S7-C2-S8 was also present. The stability of DEDC-Zn(II), DEDC-Cd(II), and DEDC-Hg(II) complexes increased in the presence of the non-specific effects of the solvent (PCM model), and their relative stability did not change. There was π-electron flow or resonance along N1-C2-S7 and along S7-C2-S8 in the ligand. The π-electron flow or resonance along N1-C2-S7 was abolished when the metal interacted with sulfur atoms. Energy belonging to van der Waals interactions and non-covalent delocalization effects between the metal and sulfur atoms of the ligand was calculated for each complex. The results of nucleus-independent chemical shift (NICS) indicated a decreasing trend as Zn(II) Hg(II) for the aromaticity of the quasi-rings. Finally, by ignoring van der Waals interactions and non-covalent delocalization effects between the metal and sulfur atoms of the ligand, the relative stability of the complexes was changed as follows:[Formula: see text] Graphical Abstract Huge electronic cloud localized on Hg(II) in the Hg(II)-DEDC complex.

Further Theoretical Insight into the Mechanical Properties of Polycaprolactone Loaded with Organic–Inorganic Hybrid Fillers

Directory of Open Access Journals (Sweden)

Saverio Maietta

2018-02-01

Full Text Available Experimental/theoretical analyses have already been performed on poly(ε-caprolactone (PCL loaded with organic–inorganic fillers (PCL/TiO2 and PCL/ZrO2 to find a correlation between the results from the small punch test and Young’s modulus of the materials. PCL loaded with Ti2 (PCL = 12, TiO2 = 88 wt % and Zr2 (PCL = 12, ZrO2 = 88 wt % hybrid fillers showed better performances than those obtained for the other particle composition. In this context, the aim of current research is to provide further insight into the mechanical properties of PCL loaded with sol–gel-synthesized organic–inorganic hybrid fillers for bone tissue engineering. For this reason, theoretical analyses were performed by the finite element method. The results from the small punch test and Young’s modulus of the materials were newly correlated. The obtained values of Young’s modulus (193 MPa for PCL, 378 MPa for PCL/Ti2 and 415 MPa for PCL/Zr2 were higher than those obtained from a previous theoretical modelling (144 MPa for PCL, 282 MPa for PCL/Ti2 and 310 MPa for PCL/Zr2. This correlation will be an important step for the evaluation of Young’s modulus, starting from the small punch test data.

Theoretical Atomic Physics code development II: ACE: Another collisional excitation code

International Nuclear Information System (INIS)

Clark, R.E.H.; Abdallah, J. Jr.; Csanak, G.; Mann, J.B.; Cowan, R.D.

1988-12-01

A new computer code for calculating collisional excitation data (collision strengths or cross sections) using a variety of models is described. The code uses data generated by the Cowan Atomic Structure code or CATS for the atomic structure. Collisional data are placed on a random access file and can be displayed in a variety of formats using the Theoretical Atomic Physics Code or TAPS. All of these codes are part of the Theoretical Atomic Physics code development effort at Los Alamos. 15 refs., 10 figs., 1 tab

Theoretical studies of growth processes and electronic properties of nanostructures on surfaces

Science.gov (United States)

Mo, Yina

Low dimensional nanostructures have been of particular interest because of their potential applications in both theoretical studies and industrial use. Although great efforts have been put into obtaining better understanding of the formation and properties of these materials, many questions still remain unanswered. This thesis work has focused on theoretical studies of (1) the growth processes of magnetic nanowires on transition-metal surfaces, (2) the dynamics of pentacene thin-film growth and island structures on inert surfaces, and (3) our proposal of a new type of semiconducting nanotube. In the first study, we elucidated a novel and intriguing kinetic pathway for the formation of Fe nanowires on the upper edge of a monatomic-layer-high step on Cu(111) using first-principles calculations. The identification of a hidden fundamental Fe basal line within the Cu steps prior to the formation of the apparent upper step edge Fe wire produces a totally different view of step-decorating wire structures and offers new possibilities for the study of the properties of these wires. Subsequent experiments with scanning tunneling microscopy unambiguously established the essential role of embedded Fe atoms as precursors to monatomic wire growth. A more general study of adatom behavior near transition-metal step edges illustrated a systematic trend in the adatom energetics and kinetics, resulted from the electronic interactions between the adatom and the surfaces. This work opens the possibility of controlled manufacturing of one-dimensional nanowires. In the second study, we investigated pentacene thin-films on H-diamond, H-silica and OH-silica surfaces via force field molecular dynamics simulations. Pentacene island structures on these surfaces were identified and found to have a 90-degree rotation relative to the structure proposed by some experimental groups. Our work may facilitate the design and control of experimental pentacene thin-film growth, and thus the development

A theoretical investigation of the influence of the surface effect on the ferroelectric property of strained barium titanate film

Science.gov (United States)

Fang, Chao; Liu, Wei Hua

2017-07-01

The influence of the surface effect on the ferroelectric property of strained barium titanate film has been investigated. In this study, based on time-dependent Ginsburg-Landau-Devonshire thermodynamic theory, the surface effects have been simulated by introducing a surface constant, which leads to the strained BaTiO3 film consisting of inner tetragonal core and gradient lattice strain layer. Further, surface effects produce a depolarization field which has a dominant effect on the ferroelectric properties of the films. The spontaneous polarization, dielectric properties and ferroelectric hysteresis loop of BaTiO3 film are calculated under different boundary conditions. Theoretical and experimental results for strained BaTiO3 film are compared and discussed.

Protective role of quercetin against copper(II)-induced oxidative stress: A spectroscopic, theoretical and DNA damage study.

Science.gov (United States)

Jomova, Klaudia; Lawson, Michael; Drostinova, Lenka; Lauro, Peter; Poprac, Patrik; Brezova, Vlasta; Michalik, Martin; Lukes, Vladimir; Valko, Marian

2017-12-01

The radical scavenging and metal chelating properties of flavonoids indicate that they may play a protective role in diseases with perturbed metal homeostasis such as Alzheimer's disease. In this work we investigated the effect of the coordination of quercetin to copper(II) in view of the formation of ROS in Cu-catalyzed Fenton reaction. ABTS and DPPH assays confirmed that the copper(II)-quercetin complex exhibits a stronger radical scavenging activity than does quercetin alone. EPR spin trapping experiments have shown that chelation of quercetin to copper significantly suppressed the formation of hydroxyl radicals in the Cu(II)-Fenton reaction. DNA damage experiments revealed a protective effect for quercetin, but only at higher stoichiometric ratios of quercetin relative to copper. DNA protective effect of quercetin against ROS attack was described by two mechanisms. The first mechanism lies in suppressed formation of ROS due to the decreased catalytic action of copper in the Fenton reaction, as a consequence of its chelation and direct scavenging of ROS by free quercetin. Since the Cu-quercetin complex intercalates into DNA, the second mechanism was attributed to a suppressed intercalating ability of the Cu-quercetin complex due to the mildly intercalating free quercetin into DNA, thus creating a protective wall against stronger intercalators. Copyright © 2017 Elsevier Ltd. All rights reserved.

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

Energy Technology Data Exchange (ETDEWEB)

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

2017-01-15

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

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

International Nuclear Information System (INIS)

Chopra, Siddheshwar

2017-01-01

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

Mechanical, Anisotropic, and Electronic Properties of XN (X = C, Si, Ge): Theoretical Investigations

Science.gov (United States)

Ma, Zhenyang; Liu, Xuhong; Yu, Xinhai; Shi, Chunlei; Wang, Dayun

2017-01-01

The structural, mechanical, elastic anisotropic, and electronic properties of Pbca-XN (X = C, Si, Ge) are investigated in this work using the Perdew–Burke–Ernzerhof (PBE) functional, Perdew–Burke–Ernzerhof for solids (PBEsol) functional, and Ceperly and Alder, parameterized by Perdew and Zunger (CA–PZ) functional in the framework of density functional theory. The achieved results for the lattice parameters and band gap of Pbca-CN with the PBE functional in this research are in good accordance with other theoretical results. The band structures of Pbca-XN (X = C, Si, Ge) show that Pbca-SiN and Pbca-GeN are both direct band gap semiconductor materials with a band gap of 3.39 eV and 2.22 eV, respectively. Pbca-XN (X = C, Si, Ge) exhibits varying degrees of mechanical anisotropic properties with respect to the Poisson’s ratio, bulk modulus, shear modulus, Young’s modulus, and universal anisotropic index. The (001) plane and (010) plane of Pbca-CN/SiN/GeN both exhibit greater elastic anisotropy in the bulk modulus and Young’s modulus than the (100) plane. PMID:28786960

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

Common and distinct genetic properties of ESCRT-II components in Drosophila.

Directory of Open Access Journals (Sweden)

Hans-Martin Herz

Full Text Available BACKGROUND: Genetic studies in yeast have identified class E vps genes that form the ESCRT complexes required for protein sorting at the early endosome. In Drosophila, mutations of the ESCRT-II component vps25 cause endosomal defects leading to accumulation of Notch protein and increased Notch pathway activity. These endosomal and signaling defects are thought to account for several phenotypes. Depending on the developmental context, two different types of overgrowth can be detected. Tissue predominantly mutant for vps25 displays neoplastic tumor characteristics. In contrast, vps25 mutant clones in a wild-type background trigger hyperplastic overgrowth in a non-autonomous manner. In addition, vps25 mutant clones also promote apoptotic resistance in a non-autonomous manner. PRINCIPAL FINDINGS: Here, we genetically characterize the remaining ESCRT-II components vps22 and vps36. Like vps25, mutants of vps22 and vps36 display endosomal defects, accumulate Notch protein and--when the tissue is predominantly mutant--show neoplastic tumor characteristics. However, despite these common phenotypes, they have distinct non-autonomous phenotypes. While vps22 mutations cause strong non-autonomous overgrowth, they do not affect apoptotic resistance. In contrast, vps36 mutations increase apoptotic resistance, but have little effect on non-autonomous proliferation. Further characterization reveals that although all ESCRT-II mutants accumulate Notch protein, only vps22 and vps25 mutations trigger Notch activity. CONCLUSIONS/SIGNIFICANCE: The ESCRT-II components vps22, vps25 and vps36 display common and distinct genetic properties. Our data redefine the role of Notch for hyperplastic and neoplastic overgrowth in these mutants. While Notch is required for hyperplastic growth, it appears to be dispensable for neoplastic transformation.

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

International Nuclear Information System (INIS)

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

2015-01-01

Field emission properties of zinc oxide (ZnO) nanoparticles (NPs) decorated carbon nanotubes (CNTs) are investigated experimentally and theoretically. CNTs are in situ decorated with ZnO NPs during the growth process by chemical vapor deposition using a carbon source from the iron phthalocyanine pyrolysis. The experimental field emission test shows that the ZnO NP decoration significantly improves the emission current from 50 μA to 275 μA at 550 V and the reduced threshold voltage from 450 V to 350 V. The field emission mechanism of ZnO NPs on CNTs is theoretically studied by the density functional theory (DFT) combined with the Penn–Plummer method. The ZnO NPs reconstruct the ZnO–CNT structure and pull down the surface barrier of the entire emitter system to 0.49 eV so as to reduce the threshold electric field. The simulation results suggest that the presence of ZnO NPs would increase the LDOS near the Fermi level and increase the emission current. The calculation results are consistent with the experiment results. (paper)

New aspects of the antioxidant properties of phenolic acids: a combined theoretical and experimental approach.

Science.gov (United States)

Anouar, E; Kosinová, P; Kozlowski, D; Mokrini, R; Duroux, J L; Trouillas, P

2009-09-21

Ferulic acid is widely distributed in the leaves and seeds of cereals as well as in coffee, apples, artichokes, peanuts, oranges and pineapples. Like numerous other natural polyphenols it exhibits antioxidant properties. It is known to act as a free radical scavenger by H atom transfer from the phenolic OH group. In the present joint experimental and theoretical studies we studied a new mechanism to explain such activities. Ferulic acid can indeed act by radical addition on the alpha,beta-double bond. On the basis of the identification of metabolites formed in an oxidative radiolytic solution and after DFT calculations, we studied the thermodynamic and kinetic aspects of this reaction. Addition and HAT reactions were treated as competitive reactions. The possibility of dimer formation was also investigated from a theoretical point of view; the high barriers we obtained contribute to explaining why we did not observe those compounds as major radiolytic compounds. The DPPH free radical scavenging capacity of ferulic acid and the oxidative products was measured and is discussed on the basis of DFT calculations (BDEs and spin densities).

Optical characterization and blu-ray recording properties of metal(II) azo barbituric acid complex films

Energy Technology Data Exchange (ETDEWEB)

Li, X.Y. [Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Shanghai 201800 (China)], E-mail: xyli@siom.ac.cn; Wu, Y.Q. [Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Shanghai 201800 (China); Key Lab of Functional Inorganic Material Chemistry (Heilongjiang University), Ministry of Education, Haerbin 150080 (China)], E-mail: yqwu@siom.ac.cn; Gu, D.D.; Gan, F.X. [Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Shanghai 201800 (China)

2009-02-25

Smooth thin films of nickel(II), cobalt(II) and zinc(II) complexes with azo barbituric acid were prepared by the spin-coating method. Absorption spectra of the thin films on K9 glass substrates in 300-700 nm wavelength region were measured. Optical constants (complex refractive index N = n + ik) of the thin films prepared on single-crystal silicon substrates in 275-695 nm wavelength region were investigated on rotating analyzer-polarizer type of scanning ellipsometer, and dielectric constant {epsilon} ({epsilon} = {epsilon}{sub 1} + i{epsilon}{sub 2}) as well as absorption coefficient {alpha} of thin films were calculated at 405 nm. In addition, static optical recording properties of the cobalt(II) complex thin film with an Ag reflective layer was carried out using a 406.7 nm blue-violet laser and a high numerical aperture (NA) of 0.90. Clear recording marks with high reflectivity contrast (>60%) at proper laser power and pulse width were obtained, and the size of recording mark was as small as 250 nm. The results indicate that these metal(II) complexes are promising organic recording medium for the blu-ray optical storage system.

Theoretical analysis on ac loss properties of two-strand parallel conductors composed of superconducting multifilamentary strands

CERN Document Server

Iwakuma, M; Funaki, K

2002-01-01

The ac loss properties of two-strand parallel conductors composed of superconducting multifilamentary strands were theoretically investigated. The constituent strands generally need to be insulated and transposed for the sake of uniform current distribution and low ac loss. In case the transposition points deviate from the optimum ones, shielding current is induced according to the interlinkage magnetic flux of the twisted loop enclosed by the insulated strands and the contact resistances at the terminals. It produces an additional ac loss. Supposing a simple situation where a two-strand parallel conductor with one-point transposition is exposed to a uniform ac magnetic field, the basic equations for the magnetic field were proposed and the theoretical expressions of the additional ac losses derived. As a result, the following features were shown. The additional ac loss in the non-saturation case, where the induced shielding current is less than the critical current of a strand, is proportional to the square ...

Preparation of chitosan/amine modified diatomite composites and adsorption properties of Hg(II) ions.

Science.gov (United States)

Fu, Yong; Huang, Yue; Hu, Jianshe; Zhang, Zhengjie

2018-03-01

A green functional adsorbent (CAD) was prepared by Schiff base reaction of chitosan and amino-modified diatomite. The morphology, structure and adsorption properties of the CAD were characterized by Fourier transform infrared spectroscopy, thermogravimetric analysis, scanning electron microscopy and Brunauer Emmett Teller measurements. The effect of pH value, contact time and temperature on the adsorption of Hg(II) ions for the CAD is discussed in detail. The experimental results showed that the CAD had a large specific surface area and multifunctional groups such as amino, hydroxyl and Schiff base. The optimum adsorption effect was obtained when the pH value, temperature and contact time were 4, 25 °C and 120 min, respectively, and the corresponding maximum adsorption capacity of Hg(II) ions reached 102 mg/g. Moreover, the adsorption behavior of Hg(II) ions for the CAD followed the pseudo-second-order kinetic model and Langmuir model. The negative ΔG 0 and ΔH 0 suggested that the adsorption was a spontaneous exothermic process.

Antimicrobial and mutagenic activity of some carbono- and thiocarbonohydrazone ligands and their copper(II), iron(II) and zinc(II) complexes.

Science.gov (United States)

Bacchi, A; Carcelli, M; Pelagatti, P; Pelizzi, C; Pelizzi, G; Zani, F

1999-06-15

Several mono- and bis- carbono- and thiocarbonohydrazone ligands have been synthesised and characterised; the X-ray diffraction analysis of bis(phenyl 2-pyridyl ketone) thiocarbonohydrazone is reported. The coordinating properties of the ligands have been studied towards Cu(II), Fe(II), and Zn(II) salts. The ligands and the metal complexes were tested in vitro against Gram positive and Gram negative bacteria, yeasts and moulds. In general, the bisthiocarbonohydrazones possess the best antimicrobial properties and Gram positive bacteria are the most sensitive microorganisms. Bis(ethyl 2-pyridyl ketone) thiocarbonohydrazone, bis(butyl 2-pyridyl ketone)thiocarbonohydrazone and Cu(H2nft)Cl2 (H2nft, bis(5-nitrofuraldehyde)thiocarbonohydrazone) reveal a strong activity with minimum inhibitory concentrations of 0.7 microgram ml-1 against Bacillus subtilis and of 3 micrograms ml-1 against Staphylococcus aureus. Cu(II) complexes are more effective than Fe(II) and Zn(II) ones. All bisthiocarbono- and carbonohydrazones are devoid of mutagenic properties, with the exception of the compounds derived from 5-nitrofuraldehyde. On the contrary a weak mutagenicity, that disappears in the copper complexes, is exhibited by monosubstituted thiocarbonohydrazones.

The DNA binding site specificity and antiproliferative property of ternary Pt(II) and Zn(II) complexes of phenanthroline and N,N'-ethylenediaminediacetic acid.

Science.gov (United States)

Nakamura, Yusuke; Taruno, Yoko; Sugimoto, Masashi; Kitamura, Yusuke; Seng, Hoi Ling; Kong, Siew Ming; Ng, Chew Hee; Chikira, Makoto

2013-03-14

The binding site specificity of the ternary complexes, [M(II)(phen)(edda)] (M(II) = Pt(2+) and Zn(2+); phen = 1,10-phenanthroline; edda = N,N'-ethylenediaminediacetic acid), for the self-complementary oligonucleotides (ODNs), ds(C(1)G(2)C(3)G(4)A(5)A(6)T(7)T(8)C(9)G(10)C(11)G(12))(2) (ODN1) and ds(C(1)G(2)C(3)G(4)T(5)A(6)T(7)A(8)C(9)G(10)C(11)G(12))(2) (ODN2), was studied by NMR measurements. The results indicated that [Pt(ii)(phen)(edda)] was partially intercalated between C(3)/G(10) and G(4)/C(9) base pairs of ODN1 and ODN2 in the major grooves, whereas [Zn(II)(phen)(edda)] was bound specifically to the TATA region of ODN2 in the minor groove and to the terminal G(2)/C(11) base pair of ODN1 in the major groove. The preference for the TATA sequence over the AATT sequence in the binding of [Zn(phen)(edda)] was attributed to the wider minor groove width of the TATA sequence. The bindings of the complexes to ct-DNA were also studied by UV, CD, and fluorescence spectroscopy. Additionally, the antiproliferative property of [Pt(II)(phen)(edda)] towards MCF7 breast cancer cells and normal MCF10-A cells was compared with that of [Zn(II)(phen)(edda)].

Theoretical and experimental methods to determine the properties of molten core components and reaction products. Pt. 2

International Nuclear Information System (INIS)

Nazare, S.; Ondracek, G.; Schulz, B.

1975-10-01

In the course of a loss of coolant accident, a sequence of events would be initiated that ultimately could lead to core melting. The course of these events and the consequences of core meltdown would in part be determined by the properties of the core materials and the products of their interaction. On the basis of available theoretical and experimental results, the report attempts an estimation of properties such as: 1) work of adhesion between UO 2 - and (U,Zr) liquid phase, 2) heat of fusion of some melts, 3) heat capacity of liquid reaction products, 4) viscosity of liquid reaction products, 5) thermal conductivity of liquid reaction products. Experimental work is suggested for those cases, where the estimates need to be improved or verified. (orig.) [de

Theoretical confirmation of Feynman's hypothesis on the creation of circular vortices in Bose-Einstein condensates: II

Energy Technology Data Exchange (ETDEWEB)

Senatorski, A; Infeld, E [Soltan Institute for Nuclear Studies, Hoza 69, 00-681 Warsaw (Poland)

2004-09-15

In a recent paper (Infeld and Senatorski 2003 J. Phys.: Condens. Matter 15 5865) we confirmed Feynman's hypothesis on how circular vortices can be created from an oppositely polarized linear pair in a Bose-Einstein condensate. This was done by perturbing the original pair numerically, so that a circular vortex (or array of identical circular vortices) was created as a result of reconnection. These circular vortices were then checked against known theoretical relations binding velocities and radii. Agreement to a high degree of accuracy was found. Here in part II, we give examples of the creation of several different vortices from one linear pair. All are checked as above. We also confirm the limit of separation of the line vortices below which mutual attraction, followed by annihilation, prevents the Feynman metamorphosis. Other possible modes of behaviour are illustrated.

Influence of post-deposition annealing on structural, morphological and optical properties of copper (II) acetylacetonate thin films.

Science.gov (United States)

Abdel-Khalek, H; El-Samahi, M I; El-Mahalawy, Ahmed M

2018-05-21

In this study, the effect of thermal annealing under vacuum conditions on structural, morphological and optical properties of thermally evaporated copper (II) acetylacetonate, cu(acac) 2 , thin films were investigated. The copper (II) acetylacetonate thin films were deposited using thermal evaporation technique at vacuum pressure ~1 × 10 -5  mbar. The deposited films were thermally annealed at 323, 373, 423, and 473 K for 2 h in vacuum. The thermogravimetric analysis of cu(acac) 2 powder indicated a thermal stability of cu(acac) 2 up to 423 K. The effects of thermal annealing on the structural properties of cu(acac) 2 were evaluated employing X-ray diffraction method and the analysis showed a polycrystalline nature of the as-deposited and annealed films with a preferred orientation in [1¯01] direction. Fourier transformation infrared (FTIR) technique was used to negate the decomposition of copper (II) acetylacetonate during preparation or/and annealing up to 423 K. The surface morphology of the prepared films was characterized by means of field emission scanning electron microscopy (FESEM). A significant enhancement of the morphological properties of cu(acac) 2 thin films was obtained till the annealing temperature reaches 423 K. The variation of optical constants that estimated from spectrophotometric measurements of the prepared thin films was investigated as a function of annealing temperature. The annealing process presented significantly impacted the nonlinear optical properties such as third-order optical susceptibility χ (3) and nonlinear refractive index n 2 of cu(acac) 2 thin films. Copyright © 2018 Elsevier B.V. All rights reserved.

Synthesis, structure and some properties of a manganese(II) benzoate containing diimine

Science.gov (United States)

Paul, Pranajit; Roy, Subhadip; Sarkar, Sanjoy; Chowdhury, Shubhamoy; Purkayastha, R. N. Dutta; Raghavaiah, Pallepogu; McArdle, Patrick; Deb, Lokesh; Devi, Sarangthem Indira

2015-12-01

A new monomeric manganese(II) benzoate complex containing nitrogen donor 2,2‧-bipyridine, [Mn(OBz)2(bipy)(H2O)] (OBz = benzoate, bipy = 2,2‧-bipyridine) has been synthesized from aqueous methanol medium and characterized by analytical, spectroscopic and single crystal X-ray diffraction studies. The compound exhibits moderate to appreciable antimicrobial activity. The complex crystallizes in space group P21/n. Mn(II) atom is ligated by two N atoms of bipyridine, three O atoms from a monodentate and a bidentate benzoate ligand and a water molecule forming distorted octahedral structure. The coordinated water molecule forms intramolecular hydrogen bonds and links the monomer molecules into hydrogen bonded dimer. The hydrogen bonded dimers are involved in intermolecular C-H···O and π-π stacking interactions. Density functional theory (DFT) computation was carried out to compute the frequencies of relevant vibrational modes and electronic properties, the results are in compliance with the experimentally obtained structural and spectral data.

Molecular design, synthesis and physical properties of novel Cytisine-derivatives - Experimental and theoretical study

Science.gov (United States)

Ivanova, Bojidarka; Spiteller, Michael

2013-02-01

The paper presented a comprehensive theoretical and experimental study on the molecular drugs-design, synthesis, isolation, physical spectroscopic and mass spectrometric elucidation of novel functionalization derivatives of Cytisine (Cyt), using nucleosidic residues. Since these alkaloids have established biochemical profile, related the binding affinity of the nicotinic acetylcholine receptors (nAChRs), particularly α7 sub-type, the presented correlation between the molecular structure and properties allowed to evaluated the highlights of the biochemical hypothesises related the Schizophrenia. The anticancer activity of α7 subtype agonists and the crucial role of the nucleoside-based medications in the cancer therapy provided opportunity for further study on the biochemical relationship between Schizophrenia and few kinds of cancers, which has been hypothesized recently. The physical electronic absorptions (EAs), circular dichroic (CD) and Raman spectroscopic (RS) properties as well as mass spectrometric (MS) data, obtained using electrospray ionization (ESI) and atmospheric-pressure chemical ionization (APCI) methods under the positive single (MS) and tandem (MS/MS) modes of operation are discussed. Taking into account reports on a fatal intoxication of Cyt, the presented data would be of interest in the field of forensic chemistry, through development of highly selective and sensitive analytical protocols. Quantum chemical method is used to predict the physical properties of the isolated alkaloids, their affinity to the receptor loop and gas-phase stabilized species, observed mass spectrometrically.

Theoretical NMR spectroscopy of N-heterocyclic carbenes and their metal complexes

KAUST Repository

Falivene, Laura

2016-12-26

Recent theoretical analysis of the NMR properties of free N-heterocyclic carbenes (NHC) and Metal-NHC complexes has complemented experiments, allowing the establishment of structure/property relationships and the rationalization of otherwise surprising experimental results. In this review, the main conclusions from recent literature are discussed, with the aim to offer a vision of the potential of theoretical analyses of NMR properties.

Theoretical studies on the thermodynamic properties and detonation properties of cyclotrimethylene trinitramine (RDX with aluminum and boron metals.

Directory of Open Access Journals (Sweden)

Nilgün Şen

2016-10-01

Full Text Available The B3LYP/6-311++G(2df,2p density functional theory (DFT method was used to investigate molecular geometry and thermodynamic properties of RDX and RDX derivatives containing Al and B metals. The detonation velocity (D and detonation pressure (P, estimated by using Kamlet–Jacobs and in literature equations, respectively. Total energies (Et, frontier orbital energy (EHOMO, ELOMO, energy gap (ΔELUMO–HOMO and theoretical molecular density (ρ were calculated with Spartan 14 software package program. It was shown that the presence of aluminum and boron atoms affects the good thermal stabilities. The results show that the composite RDX-Al, RDX-B derivatives have higher detonation performance and higher density than RDX. RDX-Al derivatives appeared to be superior to RDX-B mixtures in terms of these parameters. These results provide information on the moleculer design of new energetic materials.

Spectrum of Singly Charged Uranium (U II : Theoretical Interpretation of Energy Levels, Partition Function and Classified Ultraviolet Lines

Directory of Open Access Journals (Sweden)

Ali Meftah

2017-06-01

Full Text Available In an attempt to improve U II analysis, the lowest configurations of both parities have been interpreted by means of the Racah-Slater parametric method, using Cowan codes. In the odd parity, including the ground state, 253 levels of the interacting configurations 5 f 3 7 s 2 + 5 f 3 6 d 7 s + 5 f 3 6 d 2 + 5 f 4 7 p + 5 f 5 are interpreted by 24 free parameters and 64 constrained ones, with a root mean square (rms deviation of 60 cm − 1 . In the even parity, the four known configurations 5 f 4 7 s , 5 f 4 6 d , 5 f 2 6 d 2 7 s , 5 f 2 6 d 7 s 2 and the unknown 5 f 2 6 d 3 form a basis for interpreting 125 levels with a rms deviation of 84 cm − 1 . Due to perturbations, the theoretical description of the higher configurations 5 f 3 7 s 7 p + 5 f 3 6 d 7 p remains unsatisfactory. The known and predicted levels of U II are used for a determination of the partition function. The parametric study led us to a re-investigation of high resolution ultraviolet spectrum of uranium recorded at the Meudon Observatory in the late eighties, of which the analysis was unachieved. In the course of the present study, a number of 451 lines of U II has been classified in the region 2344 –2955 Å. One new level has been established as 5 f 3 6 d 7 p ( 4 I 6 K ( J = 5.5 at 39113.98 ± 0.1 cm − 1 .

Phonons: Theory and experiments II. Volume 2

International Nuclear Information System (INIS)

Bruesch, P.

1986-01-01

The present second volume titled as ''Phonons: Theory and Experiments II'', contains, a thorough study of experimental techniques and the interpretation of experimental results. This three-volume set tries to bridge the gap between theory and experiment, and is addressed to those working in both camps in the vast field of dynamical properties of solids. Topics presented in the second volume include; infrared-, Raman and Brillouin spectroscopy, interaction of X-rays with phonons, and inelastic neutron scattering. In addition an account is given of some other techniques, including ultrasonic methods, inelastic electron tunneling spectroscopy, point contact spectroscopy, and spectroscopy of surface phonons, thin films and adsorbates. Both experimental aspects and theoretical concepts necessary for the interpretation of experimental data are discussed. An attempt is made to present the descriptive as well as the analytical aspects of the topics. Simple models are often used to illustrate the basic concepts and more than 100 figures are included to illustrate both theoretical and experimental results. Many chapters contain a number of problems with hints and results giving additional information

Characterization of Cu(II)-reconstituted ACC Oxidase using experimental and theoretical approaches.

Science.gov (United States)

El Bakkali-Tahéri, Nadia; Tachon, Sybille; Orio, Maylis; Bertaina, Sylvain; Martinho, Marlène; Robert, Viviane; Réglier, Marius; Tron, Thierry; Dorlet, Pierre; Simaan, A Jalila

2017-06-01

1-Aminocyclopropane-1-carboxylic acid oxidase (ACCO) is a non heme iron(II) containing enzyme that catalyzes the final step of the ethylene biosynthesis in plants. The iron(II) ion is bound in a facial triad composed of two histidines and one aspartate (H177, D179 and H234). Several active site variants were generated to provide alternate binding motifs and the enzymes were reconstituted with copper(II). Continuous wave (cw) and pulsed Electron Paramagnetic Resonance (EPR) spectroscopies as well as Density Functional Theory (DFT) calculations were performed and models for the copper(II) binding sites were deduced. In all investigated enzymes, the copper ion is equatorially coordinated by the two histidine residues (H177 and H234) and probably two water molecules. The copper-containing enzymes are inactive, even when hydrogen peroxide is used in peroxide shunt approach. EPR experiments and DFT calculations were undertaken to investigate substrate's (ACC) binding on the copper ion and the results were used to rationalize the lack of copper-mediated activity. Copyright © 2017 Elsevier Inc. All rights reserved.

Polarization and switching properties of holographic polymer-dispersed liquid-crystal gratings. I. Theoretical model

Science.gov (United States)

Sutherland, Richard L.

2002-12-01

Polarization properties and electro-optical switching behavior of holographic polymer-dispersed liquid-crystal (HPDLC) reflection and transmission gratings are studied. A theoretical model is developed that combines anisotropic coupled-wave theory with an elongated liquid-crystal-droplet switching model and includes the effects of a statistical orientational distribution of droplet-symmetry axes. Angle- and polarization-dependent switching behaviors of HPDLC gratings are elucidated, and the effects on dynamic range are described. A new type of electro-optical switching not seen in ordinary polymer-dispersed liquid crystals, to the best of the author's knowledge, is presented and given a physical interpretation. The model provides valuable insight to the physics of these gratings and can be applied to the design of HPDLC holographic optical elements.

Multiple Bistability in Quinonoid-Bridged Diiron(II) Complexes: Influence of Bridge Symmetry on Bistable Properties.

Science.gov (United States)

van der Meer, Margarethe; Rechkemmer, Yvonne; Breitgoff, Frauke D; Marx, Raphael; Neugebauer, Petr; Frank, Uta; van Slageren, Joris; Sarkar, Biprajit

2016-11-21

Quinonoid bridges are well-suited for generating dinuclear assemblies that might display various bistable properties. In this contribution we present two diiron(II) complexes where the iron(II) centers are either bridged by the doubly deprotonated form of a symmetrically substituted quinonoid bridge, 2,5-bis[4-(isopropyl)anilino]-1,4-benzoquinone (H 2 L2') with a [O,N,O,N] donor set, or with the doubly deprotonated form of an unsymmetrically substituted quinonoid bridge, 2-[4-(isopropyl)anilino]-5-hydroxy-1,4-benzoquinone (H 2 L5') with a [O,O,O,N] donor set. Both complexes display temperature-induced spin crossover (SCO). The nature of the SCO is strongly dependent on the bridging ligand, with only the complex with the [O,O,O,N] donor set displaying a prominent hysteresis loop of about 55 K. Importantly, only the latter complex also shows a pronounced light-induced spin state change. Furthermore, both complexes can be oxidized to the mixed-valent iron(II)-iron(III) form, and the nature of the bridge determines the Robin and Day classification of these forms. Both complexes have been probed by a battery of electrochemical, spectroscopic, and magnetic methods, and this combined approach is used to shed light on the electronic structures of the complexes and on bistability. The results presented here thus show the potential of using the relatively new class of unsymmetrically substituted bridging quinonoid ligands for generating intriguing bistable properties and for performing site-specific magnetic switching.

Tetra- and octa-[4-(2-hydroxyethyl)phenoxy bearing novel metal-free and zinc(II) phthalocyanines: Synthesis, characterization and investigation of photophysicochemical properties

Energy Technology Data Exchange (ETDEWEB)

Köksoy, Baybars [Marmara University, Department of Chemistry, 34722 Kadıköy, Istanbul (Turkey); Durmuş, Mahmut [Gebze Technical University, Department of Chemistry, 41400 Gebze, Kocaeli (Turkey); Bulut, Mustafa, E-mail: mbulut@marmara.edu.tr [Marmara University, Department of Chemistry, 34722 Kadıköy, Istanbul (Turkey)

2015-05-15

In this study, four novel phthalonitriles (1–4) and their corresponding metal-free (5–8) and zinc(II) phthalocyanine derivatives (9–12) bearing 4-(hydroxyethyl)phenoxy groups were synthesized. These novel compounds were characterized by IR, elemental analyses, {sup 1}H-NMR, UV–vis, and MALDI-TOF spectral data. Furthermore, photophysical (fluorescence quantum yields and lifetimes) and photochemical properties (singlet oxygen generation and photodegradation quantum yields) of these phthalocyanines were investigated in dimethylsulfoxide. The studied zinc(II) phthalocyanines generated highly singlet oxygen which is very important for the photodynamic therapy (PDT) of cancer. The fluorescence quenching behaviour of the newly synthesized phthalocyanine compounds were also investigated using 1,4-benzoquinone. - Highlights: • Octa and tetra 4-(hydroxyethyl)phenoxy substituted metal-free and zinc(II) phthalocyanines. • Study of photophysicochemical properties of eight new phthalocyanines. • Highly singlet oxygen generation for novel zinc(II) phthalocyanine photosensitizers.

The properties of the single chicken MHC classical class II alpha chain (B-LA) gene indicate an ancient origin for the DR/E-like isotype of class II molecules

DEFF Research Database (Denmark)

Salomonsen, Jan; Marston, Denise; Avila, David

2003-01-01

for the cloning and sequencing of the cDNA. We found only one class II alpha chain transcript, which bears the major features of a classical class II alpha sequence, including the critical peptide-binding residues. The chicken sequence is more similar to human DR than to the DQ, DP, DO or DM isotypes, most...... the mammalian DR and E isotypes in three properties: the presence of the critical peptide-binding residues, the low level of polymorphism and sequence diversity, and the recombinational separation from the class II beta chain genes. These results indicate that the sequence features of this lineage are both......In mammals, there are MHC class II molecules with distinctive sequence features, such as the classical isotypes DR, DQ and DP. These particular isotypes have not been reported in non-mammalian vertebrates. We have isolated the class II (B-L) alpha chain from outbred chickens as the basis...

Preparation and Spectral Properties of Mixed-Ligand Complexes of VO(IV, Ni(II, Zn(II, Pd(II, Cd(II and Pb(II with Dimethylglyoxime and N-acetylglycine

Directory of Open Access Journals (Sweden)

Shayma A. Shaker

2010-01-01

Full Text Available A number of mixed-ligand complexes of the general formula [M(D(G] where D=dimethylglyoximato monoanion, G=N-acetylglycinato and M=VO(IV, Ni(II, Zn(II, Pd(II, Cd(II and Pb(II were prepared. Each complex was characterized by elemental analysis, determination of metal, infrared spectra, electronic spectra, (1H and 13C NMR spectra, conductivity and magnetic moments. All these complexes were not soluble in some of the organic solvent but highly soluble in dimethylformamide. The conductivity data showed the non-electrolytic nature of the complexes. The electronic spectra exhibited absorption bands in the visible region caused by the d-d electronic transition such as VO(IV, Ni(II and Pd(II. The IR and (1H, 13C NMR spectra which have indicate that the dimethylglyoxime was coordinated with the metal ions through the N and O atoms of the oxime group and N-acetylglycine was coordinated with metal ions through the N atom and terminal carboxyl oxygen atom.

Electrical and gas sensing properties of novel cobalt(II), copper(II), manganese(III) phthalocyanines carrying ethyl 7-oxy-4,8-dimethylcoumarin-3-propanoate moieties

Science.gov (United States)

Köksoy, Baybars; Aygün, Meryem; Çapkin, Aylin; Dumludağ, Fatih; Bulut, Mustafa

The synthesis of metallophthalocyanines (M = Co, Cu, Mn) bearing four ethyl 7-oxy-4,8-dimethylcoumarin-3-propanoate moieties was performed. These novel compounds were characterized by elemental analysis, 1H-NMR spectroscopy, FT-IR, UV-vis and mass spectral data. DC and AC electrical properties of the films of metallophthalocyanines were investigated in the temperature range of 295-523 K. AC measurements were performed in the frequency range of 40-105 Hz. Activation energy values of the films took place between 0.55 eV-0.93 eV. Impedance spectroscopy measurements revealed that bulk resistance decreases with increasing temperature, indicating semiconductor properties. DC conductivity results also supported this result. Their gas sensing properties were also investigated for the vapors of Volatile Organic Compounds (VOCs), n-butyl acetate (200-3200 ppm) and ammonia (7000-56000 ppm) between temperatures 25-100°C. Sensitivity and response times of the films for the tested vapors were reported. The results were found to be reversible and sensitive to the vapors of n-butyl acetate and ammonia. It was found that Mn(OAc)Pc showed better sensitivity than CoPc and CuPc for n-butyl acetate vapors at all measured vapor concentrations and temperatures. Mn(OAc)Pc also showed better sensitivity than CoPc and CuPc for ammonia vapors at 22°C. Co(II), Cu(II), Mn(III)OAc phthalocyanines bearing four ethyl 7-oxy-4,8-dimethyl-coumarin-3-propanoate moieties were prepared and characterized. DC and AC (40-105 Hz) electrical properties of the films of metallophthalocyanines were investigated in the temperature range of 295-523 K. Impedance spectroscopy measurements revealed that bulk resistance decreases with increasing temperature indicating semiconductor property. Their gas sensing properties were also investigated for the vapors of VOCs, n-butyl acetate (200-3200 ppm) and ammonia (7000-56000 ppm) between temperatures 25-100°C.

Structural characterization and antioxidant properties of Cu(II) and Ni(II) complexes derived from dicyandiamide

Science.gov (United States)

Kertmen, Seda Nur; Gonul, Ilyas; Kose, Muhammet

2018-01-01

New Cu(II) and Ni(II) complexes derived from dicyandiamide were synthesized and characterised by spectroscopic and analytical methods. Molecular structures of the complexes were determined by single crystal X-ray diffraction studies. In the complexes, the Cu(II) or Ni(II) ions are four-coordinate with a slight distorted square planar geometry. The ligands (L-nPen and L-iPen) derived from dicyandiamide formed via nucleophilic addition of alcohol solvent molecule in the presence Cu(II) or Ni(II) ions. Complexes were stabilised by intricate array of hydrogen bonding interactions. Antioxidant activity of the complexes was evaluated by DPPH radical scavenging and CUPRAC methods. The complexes exhibit antioxidant activity, however, their activities were much lower than standard antioxidants (Vitamin C and trolox).

Theoretical investigations on the elastic and thermodynamic properties of Ti2AlC0.5N0.5 solid solution

International Nuclear Information System (INIS)

Du, Y.L.; Sun, Z.M.; Hashimoto, H.; Barsoum, M.W.

2009-01-01

We have performed theoretical studies on the elastic and thermodynamic properties of the solid solution: Ti 2 AlC 0.5 N 0.5 . The lattice parameters, elastic constants, bulk, shear, Young's moduli, Poisson's ratio and Debye temperature were calculated and compared with those of the end members, Ti 2 AlC and Ti 2 AlN. The temperature dependence of the bulk moduli, thermal expansion coefficient and specific heats of Ti 2 AlC 0.5 N 0.5 were obtained from the quasi-harmonic Debye model. The calculated elastic and thermodynamic properties were compared with experimental data.

Characterizing the paramagnetic behavior of Cu{sup 2+} doped nickel(II) dipicolinato by using theoretical and experimental EPR and UV–vis studies

Energy Technology Data Exchange (ETDEWEB)

Yıldırım, İlkay [Department of Radiotherapy, Vocational School of Health Services, Biruni University, Topkapı, 34010 Istanbul (Turkey); Çelik, Yunus [Department of Physics, Faculty of Arts and Science, Ondokuz Mayıs University, Atakum, 55139 Samsun (Turkey); Karabulut, Bünyamin, E-mail: bbulut@omu.edu.tr [Department of Computer Engineering, Faculty of Engineering, Ondokuz Mayıs University, Atakum, 55139 Samsun (Turkey)

2016-02-15

In this study, the paramagnetism in bis(hydrogeno pyridine-2,6-dicarboxylato) nickel(II) trihydrate, [Ni(Hdpc){sub 2}]·3H{sub 2}O, has been investigated after doping the sample with Cu{sup 2+} ions. The g and hyperfine parameters were obtained by electron paramagnetic resonance (EPR) experiments performed at ambient temperature. The study shows that Cu{sup 2+} ion defects the structure and exists interstitially in the lattice having a distorted local environment. It also shows the existence of two magnetically inequivalent Cu{sup 2+} sites. Experimental values for both EPR and optical spectrum studies were verified by using the appropriate theoretical approaches.

Synthesis and properties of complexes of copper(II), nickel(II), cobalt(II) and uranyl ions with 3-(p-tolylsulphonamido)rhodamine

International Nuclear Information System (INIS)

El-Bindary, A.A.; El-Sonbati, A.Z.

2000-01-01

Metal complexes of copper(II), nickel(II), cobalt(II) and uranyl ions with 3-(p-tolylsulphonamido)rhodamine (HL) have been prepared and characterized by chemical and thermal analyses, molar conductivity , magnetic susceptibility measurements, and infrared, electronic and EPR spectra. The visible and EPR spectra indicated that the Cu(II) complex has a tetragonal geometry. From EPR spectrum of the Cu(II) complex,various parameters were calculated. The crystal field parameters of Ni(II) complex were calculated and were found to agree fairly well with the values reported for known square pyramidal complexes. The infrared spectral studies showed a monobasic bidentate behaviour with the oxygen and nitrogen donor system. Thermal stabilities of the complexes are also reported. (author)

Mechanical performance of carbon-epoxy laminates. Part II: quasi-static and fatigue tensile properties

Directory of Open Access Journals (Sweden)

José Ricardo Tarpani

2006-06-01

Full Text Available In Part II of this work, quasi-static tensile properties of four aeronautical grade carbon-epoxy composite laminates, in both the as-received and pre-fatigued states, have been determined and compared. Quasi-static mechanical properties assessed were tensile strength and stiffness, tenacity (toughness at the maximum load and for a 50% load drop-off. In general, as-molded unidirectional cross-ply carbon fiber (tape reinforcements impregnated with either standard or rubber-toughened epoxy resin exhibited the maximum performance. The materials also displayed a significant tenacification (toughening after exposed to cyclic loading, resulting from the increased stress (the so-called wear-in phenomenon and/or strain at the maximum load capacity of the specimens. With no exceptions, two-dimensional woven textile (fabric pre-forms fractured catastrophically under identical cyclic loading conditions imposed to the fiber tape architecture, thus preventing their residual properties from being determined.

Mechanical properties and theoretical modeling of self-centering shape memory alloy pseudo-rubber

International Nuclear Information System (INIS)

Li, Suchao; Mao, Chenxi; Li, Hui; Zhao, Yagebai

2011-01-01

Pounding between adjacent components and structures has become an important cause of structural damage or even collapse under large excitations such as earthquakes and ship collisions. Shock absorber devices (SAD) are often used to connect the separation gap to reduce the pounding force. However, some shock absorber devices may have residual deformation and need to be repaired or replaced after strong impact. A novel energy absorbing material with residual deformation self-recovery ability, martensitic nickel titanium (NiTi) shape memory alloy pseudo-rubber (SMAPR), is fabricated using three methods in this study. The mechanical properties of SMAPR at room temperature and deformation self-recovery ability of SMAPR material are investigated. After that, the deformation recovery ability of SMAPR specimens even with residual deformation is further tested through heating the specimens in a thermo-control stove. The subsequent mechanical properties after deformation recovery are further investigated to investigate whether degradation in mechanical properties occurs for all kinds of specimens. The experimental results indicate that SMAPR is a kind of material with good potential to develop novel shock absorber devices for engineering applications. Furthermore, theoretical modeling of SMAPR is conducted. Micro-variable-pitch springs in parallel and series, in parallel with a friction component, are employed to model the mechanical behavior of SMAPR. The hysteretic rules are presented and the parameters of this model are derived and identified. Finally, based on micro-variable-pitch springs (MVPS) in parallel and series, a parametric analysis is carried out and the effects of nominal densities, diameters of metal wires, diameters of micro-springs and generalized coefficients of friction of SMAPR are analyzed and discussed

Coordination compounds of cobalt(II), nickel(II), copper(II), and zinc(II) with pantothenic acid

Energy Technology Data Exchange (ETDEWEB)

Shabilalov, A.A.; Yunuskhodzhaev, A.N.; Khodzhaev, O.F.; Azizov, M.A.

1986-11-01

The compounds Ni(PANA - H)/sub 2/ x 4H/sub 2/O (PANA stands for pantothenic acid, and - H indicates a deprotonated ligand), Cu(PANA - H)/sub 2/ x 2H/sub 2/O, Zn(PANA - H)/sub 2/ x H/sub 2/O, Co(PANA - H)Cl x H/sub 2/O, and Ni(PANA - H)Cl x 3H/sub 2/O have been synthesized on the basis of pantothenic acid and Co(II), Ni(II), Cu(II), and Zn(II) salts in aqueous media. The compounds have been identified by elemental and x-ray diffraction analysis. Some physicochemical properties (solubility, melting point, molar conductivity) of the compounds obtained have been studied. The structure of the compounds isolated has been established on the basis of an analysis of their IR, ESR, and electronic spectra, as well as derivatograms.

Effects of counterions of colorful sandwich-type zinc(II) 4‧-phenyl-terpyridine compounds on photoluminescent and thermal properties

Science.gov (United States)

Zhang, Yongqiang; Zhou, Peng; Liang, Baohuan; Huang, Ling; Zhou, Yanling; Ma, Zhen

2017-10-01

Reactions between 4‧-phenyl-terpyridine (L) and several Zn(II) salts (p-toluenesulfonate, nitrate, trifluoromethane sulfonate or hexafluoroantimonate) led to the formation of the complexes [ZnL2](p-OSO2PhCH3)2 (1), [ZnL2](NO3)2 (2), [ZnL2](SO3CF3)2 (3) and [ZnL2](SbF6)2 (4), which were characterized by IR, 1H NMR, elemental analysis, UV-vis spectroscopies and single crystal X-ray diffraction, along with their TG-DTA thermal and photoluminescent properties. The four compounds show mononuclear Zn(II) structures with hexacoordinated, irregular ZnN6 octahedron geometries. Their colours and photo-luminescent properties have changed regularly depending on the counterions of the compounds.

Aromatic carboxylate effect on dimensionality of three bis(benzimidazole)-based cobalt(II) coordination polymers: Syntheses, structures and properties

International Nuclear Information System (INIS)

Zhang, Ju-Wen; Gong, Chun-Hua; Hou, Li-Li; Tian, Ai-Xiang; Wang, Xiu-Li

2013-01-01

Three new metal-organic coordination polymers [Co(4-bbc) 2 (bbbm)] (1), [Co(3,5-pdc)(bbbm)]·2H 2 O (2) and [Co(1,4-ndc)(bbbm)] (3) (4-Hbbc=4-bromobenzoic acid, 3,5-H 2 pdc=3,5-pyridinedicarboxylic acid, 1,4-H 2 ndc=1,4-naphthalenedicarboxylic acid and bbbm=1,1-(1,4-butanediyl)bis-1H-benzimidazole) were hydrothermally synthesized and structurally characterized. Polymer 1 is a 1D chain formed by the bbbm ligands and Co II ions. Polymer 2 exhibits a 2D network with a (3·4·5)(3 2 ·4·5·6 2 ·7 4 ) topology. Polymer 3 possesses a 3D three-fold interpenetrating framework. The versatile structures of title polymers indicate that the aromatic carboxylates have an important influence on the dimensionality of 1–3. Moreover, the thermal stability, electrochemical and luminescent properties of 1–3 were investigated. - graphical abstract: Three bis(benzimidazole)-based cobalt(II) coordination polymers tuned by aromatic carboxylates were hydrothermally synthesized and structurally characterized. The aromatic carboxylates play a key role in the dimensionality of three polymers. The electrochemical and luminescent properties of three polymers were investigated. Display Omitted - Highlights: • Three bis(benzimidazole)-based cobalt(II) coordination polymers tuned by aromatic carboxylates were obtained. • The aromatic carboxylates have an important influence on the dimensionality of three polymers. • The electrochemical and luminescent properties of three polymers were investigated

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.

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

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

Theoretical study of rock mass investigation efficiency

International Nuclear Information System (INIS)

Holmen, Johan G.; Outters, Nils

2002-05-01

The study concerns a mathematical modelling of a fractured rock mass and its investigations by use of theoretical boreholes and rock surfaces, with the purpose of analysing the efficiency (precision) of such investigations and determine the amount of investigations necessary to obtain reliable estimations of the structural-geological parameters of the studied rock mass. The study is not about estimating suitable sample sizes to be used in site investigations.The purpose of the study is to analyse the amount of information necessary for deriving estimates of the geological parameters studied, within defined confidence intervals and confidence level In other words, how the confidence in models of the rock mass (considering a selected number of parameters) will change with amount of information collected form boreholes and surfaces. The study is limited to a selected number of geometrical structural-geological parameters: Fracture orientation: mean direction and dispersion (Fisher Kappa and SRI). Different measures of fracture density (P10, P21 and P32). Fracture trace-length and strike distributions as seen on horizontal windows. A numerical Discrete Fracture Network (DFN) was used for representation of a fractured rock mass. The DFN-model was primarily based on the properties of an actual fracture network investigated at the Aespoe Hard Rock Laboratory. The rock mass studied (DFN-model) contained three different fracture sets with different orientations and fracture densities. The rock unit studied was statistically homogeneous. The study includes a limited sensitivity analysis of the properties of the DFN-model. The study is a theoretical and computer-based comparison between samples of fracture properties of a theoretical rock unit and the known true properties of the same unit. The samples are derived from numerically generated boreholes and surfaces that intersect the DFN-network. Two different boreholes are analysed; a vertical borehole and a borehole that is

How do ligands influence the quantum yields of cyclometalated platinum(ii) complexes, a theoretical research study.

Science.gov (United States)

Yang, Baozhu; Huang, Shuang; Wang, Jianhao

2017-08-30

A series of cyclometalated platinum(ii) complexes have been investigated with the TDDFT method. These complexes have similar structures but distinct phosphorescence quantum yields. Theoretical calculations were carried out to explain the differences in quantum yields from the conjugation effect of the cyclometalated ligand, molecular rigidity and ligand-field strength of the monodentate ligand. The radiative decay rate constants (k r ) have been discussed with the oscillator strength (f n ), the strength of the spin-orbit coupling (SOC) interaction between the lowest energy triplet excited state (T 1 ) and singlet excited states (S n ), and the energy gaps between E(T 1 ) and E(S n ). To illustrate the nonradiative decay processes, the transition states (TS) between the triplet metal-centered state ( 3 MC) and T 1 states have been optimized. In addition, the minimum energy crossing points (MECPs) between 3 MC and the ground states (S 0 ) were optimized. Finally, the potential energy curves along the nonradiative decay pathways are simulated. To obtain a phosphorescent complex with a high quantum yield, the complex should retain molecular rigidity well in the S 1 and T 1 states, while showing significant structural distortion at the MECP structure.

Equivalence properties for the Radon-Nikodym property types and ...

African Journals Online (AJOL)

We show that the types I- and II-Λ-Radon-Nikodym Property of Banach spaces on the one hand, and the I- and II-Λ-Complete Continuity Property on the other, are equivalent properties whenever Λ is an ordering subset of a discrete abelian group. Mathematics Subject Classification (2000): Primary 46E40, 46G10; ...

Novel zinc(II)phthalocyanines bearing azo-containing schiff base: Determination of pKa values, absorption, emission, enzyme inhibition and photochemical properties

Science.gov (United States)

Kantar, Cihan; Mavi, Vildan; Baltaş, Nimet; İslamoğlu, Fatih; Şaşmaz, Selami

2016-10-01

Azo-containing schiff bases are well known and there are many studies about their various properties in literature. However, phthalocyanines bearing azo-containing schiff bases, their spectral, analytical and biological properties are unknown. Therefore, new zinc (II) phthalocyanines bearing azo-containing schiff base were synthesized and investigated to determine pKa values, absorption, emission, enzyme inhibition and photochemical properties. Emission spectra were reported and large Stokes shift values were determined for all compounds, indicating that all molecules exhibit excited state intramolecular proton transfer. These phthalocyanines were the first examples of phthalocyanine showing excited state intramolecular proton transfer. Singlet oxygen quantum yields of zinc (II) phthalocyanines were determined. pKa values and indicator properties of all compounds were investigated by potentiometry. All compounds were assayed for inhibitory activity against bovine milk xanthine oxidase and acetylcholinesterase enzyme in vitro. Compound 2 showed the high inhibitory effect against xanthine oxidase (IC50 = 0.24 ± 0.01 μM). However, phthalocyanine compounds did not show enzyme inhibitor behavior.

Preparation of new diatomite-chitosan composite materials and their adsorption properties and mechanism of Hg(II).

Science.gov (United States)

Fu, Yong; Xu, Xiaoxu; Huang, Yue; Hu, Jianshe; Chen, Qifan; Wu, Yaoqing

2017-12-01

A new composite absorbent with multifunctional and environmental-friendly structures was prepared using chitosan, diatomite and polyvinyl alcohol as the raw materials, and glutaraldehyde as a cross-linking agent. The structure and morphology of the composite absorbent, and its adsorption properties of Hg(II) in water were characterized with Fourier transform infrared (FT-IR) spectra, scanning electron microscope (SEM), X-ray diffraction (XRD), Brunauer Emmett Teller (BET) measurements and ultraviolet-visible (UV-Vis) spectra. The effect of the pH value and contact time on the removal rate and absorbance of Hg(II) was discussed. The adsorption kinetic model and static adsorption isotherm and regeneration of the obtained composite absorbent were investigated. The results indicated that the removal of Hg(II) on the composite absorbent followed a rapid adsorption for 50 min, and was close to the adsorption saturation after 1 h, which is in accord with the Langmuir adsorption isotherm model and the pseudo-second-order kinetic model. When the pH value, contact time and the mass of the composite absorbent was 3, 1 h and 100 mg, respectively, the removal rate of Hg(II) on the composite absorbent reached 77%, and the maximum adsorption capacity of Hg(II) reached 195.7 mg g -1 .

Preparation of new diatomite–chitosan composite materials and their adsorption properties and mechanism of Hg(II)

Science.gov (United States)

Fu, Yong; Xu, Xiaoxu; Huang, Yue; Hu, Jianshe; Chen, Qifan; Wu, Yaoqing

2017-01-01

A new composite absorbent with multifunctional and environmental-friendly structures was prepared using chitosan, diatomite and polyvinyl alcohol as the raw materials, and glutaraldehyde as a cross-linking agent. The structure and morphology of the composite absorbent, and its adsorption properties of Hg(II) in water were characterized with Fourier transform infrared (FT-IR) spectra, scanning electron microscope (SEM), X-ray diffraction (XRD), Brunauer Emmett Teller (BET) measurements and ultraviolet–visible (UV–Vis) spectra. The effect of the pH value and contact time on the removal rate and absorbance of Hg(II) was discussed. The adsorption kinetic model and static adsorption isotherm and regeneration of the obtained composite absorbent were investigated. The results indicated that the removal of Hg(II) on the composite absorbent followed a rapid adsorption for 50 min, and was close to the adsorption saturation after 1 h, which is in accord with the Langmuir adsorption isotherm model and the pseudo-second-order kinetic model. When the pH value, contact time and the mass of the composite absorbent was 3, 1 h and 100 mg, respectively, the removal rate of Hg(II) on the composite absorbent reached 77%, and the maximum adsorption capacity of Hg(II) reached 195.7 mg g−1. PMID:29308226

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

Electronic and transport properties of Cobalt-based valence tautomeric molecules and polymers

Science.gov (United States)

Chen, Yifeng; Calzolari, Arrigo; Buongiorno Nardelli, Marco

2011-03-01

The advancement of molecular spintronics requires further understandings of the fundamental electronic structures and transport properties of prototypical spintronics molecules and polymers. Here we present a density functional based theoretical study of the electronic structures of Cobalt-based valence tautomeric molecules Co III (SQ)(Cat)L Co II (SQ)2 L and their polymers, where SQ refers to the semiquinone ligand, and Cat the catecholate ligand, while L is a redox innocent backbone ligand. The conversion from low-spin Co III ground state to high-spin Co II excited state is realized by imposing an on-site potential U on the Co atom and elongating the Co-N bond. Transport properties are subsequently calculated by extracting electronic Wannier functions from these systems and computing the charge transport in the ballistic regime using a Non-Equilibrium Green's Function (NEGF) approach. Our transport results show distinct charge transport properties between low-spin ground state and high-spin excited state, hence suggesting potential spintronics devices from these molecules and polymers such as spin valves.

Tetra-2,3-pyrazinoporphyrazines with externally appended pyridine rings. 15. Effects of the pyridyl substituents and fused exocyclic rings on the UV-visible spectroscopic properties of Mg(II)-porphyrazines: a combined experimental and DFT/TDDFT study.

Science.gov (United States)

Donzello, Maria Pia; De Mori, Giorgia; Viola, Elisa; Ercolani, Claudio; Ricciardi, Giampaolo; Rosa, Angela

2014-08-04

Two new Mg(II) porphyrazine macrocycles, the octakis(2-pyridyl)porphyrazinato-magnesium(II), [Py8PzMg(H2O)], and the tetrakis-[6,7-di(2-pyridyl)quinoxalino]porphyrazinato-magnesium(II), [Py8QxPzMg(H2O)], were prepared by Mg-template macrocyclization processes, and their general physicochemical properties were examined. The previously reported porphyrazine analog, the tetrakis-2,3-[5,6-di(2-pyridyl)-pyrazino]porphyrazinato-magnesium(II), [Py8PyzPzMg(H2O)], has been also considered in the present work. The UV-visible solution spectra in nonaqueous solvents of this triad of externally octapyridinated Mg(II) complexes exhibit the usual profile observed for phthalocyanine and porphyrazine macrocycles, with intense absorptions in the Soret (300-450 nm) and Q band (600-800 nm) regions. It is observed that the Q band maximum sensibly shifts toward the red with peak values at 635 → 658 → 759 nm along the series [Py8PzMg(H2O)], [Py8PyzPzMg(H2O)], and [Py8QxPzMg(H2O)], as the extension of the macrocycle π-system increases. TDDFT calculations of the electronic absorption spectra were performed for the related water-free model compounds [Py8PzMg], [Py8PyzPzMg], and [Py8QxPzMg] to provide an interpretation of the UV-visible spectral changes occurring upon introduction of the pyrazine and quinoxaline rings at the periphery of the Pz macrocycle. To discriminate the electronic effects of the fused exocyclic rings from those of the appended 2-pyridyl rings, the UV-visible spectra of [PzMg] and [PyzPzMg] were also theoretically investigated. The theoretical results prove to agree very well with the experimental data, providing an accurate description of the UV-visible spectra. The observed spectral changes are interpreted on the basis of the electronic structure changes occurring along the series.

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

Science.gov (United States)

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

2015-05-01

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

Synthesis, structure and luminescence properties of zinc (II) complexes with terpyridine derivatives as ligands

International Nuclear Information System (INIS)

Chen Xuegang; Zhou Quanguo; Cheng Yanxiang; Geng Yanhou; Ma Dongge; Xie Zhiyuan; Wang Lixiang

2007-01-01

Five zinc (II) complexes (1-5) with 4'-phenyl-2,2':6',2''-terpyridine (ptpy) derivatives as ligands have been synthesized and fully characterized. The para-position of phenyl in ptpy is substituted by the group (R), i.e. tert-butyl (t-Bu), hexyloxy (OHex), carbazole-9-yl (Cz), naphthalen-1-yl-phenyl-amine-N-yl (NPA) and diphenyl amine-N-yl (DPA), with different electron-donating ability. With increasing donor ability of the R, the emission color of the complexes in film was modulated from violet (392 nm) to reddish orange (604 nm). The photoexcited luminescence exhibits significant solvatochromism because the emission of the complexes involves the intra-ligand charge transfer (ILCT) excited state. The electrochemical investigations show that the complexes with stronger electro-donating substituent have lower oxidation potential and then higher HOMO level. The electroluminescence (EL) properties of these zinc (II) complexes were studied with the device structure of ITO/PEDOT/Zn (II) complex: PBD:PMMA/BCP/AlQ/LiF/Al. Complexes 3, 4 and 5 exhibit EL wavelength at 552, 600 and 609 nm with maximum current efficiency of 5.28, 2.83 and 2.00 cd/A, respectively

Complexes cobalt(II, zinc(II and copper(II with some newly synthesized benzimidazole derivatives and their antibacterial activity

Directory of Open Access Journals (Sweden)

S. O. PODUNAVAC-KUZMANOVIC

1999-05-01

Full Text Available The preparation and properties of some complexes of cobalt(II, zinc(II and copper(II with several newly synthesized benzimidazole derivatives (L are reported. The complexes, of the general formula [MCl2L2] (M=Co(II, Zn(II and [CuCl2L(H2O], have a tetrahedral structure. The complexes were characterized by elemental analysis, molar conductivity, magnetic susceptibility measurements, IR and absorption electronic spectra. The antibacterial activitiy of the benzimidazoles and their complexes was evaluated against Erwinia carotovora subsp. carotovora and Erwinia amylovora. The complexes were found to be more toxic than the ligands.

Forced convection heat transfer in He II

International Nuclear Information System (INIS)

Kashani, A.

1986-01-01

An investigation of forced convection heat transfer in He II is conducted. The study includes both experimental and theoretical treatments of the problem. The experiment consists of a hydraulic pump and a copper flow tube, 3 mm in ID and 2m long. The system allows measurements of one-dimensional heat and mass transfer in He II. The heat transfer experiments are performed by applying heat at the midpoint along the length of the flow tube. Two modes of heat input are employed, i.e., step function heat input and square pulse heat input. The heat transfer results are discussed in terms of temperature distribution in the tube. The experimental temperature profiles are compared with numerical solutions of an analytical model developed from the He II energy equation. The bath temperature is set at three different values of 1.65, 1.80, and 1.95 K. The He II flow velocity is varied up to 90 cm/s. Pressure is monitored at each end of the flow tube, and the He II pressure drop is obtained for different flow velocities. Results indicate that He II heat transfer by forced convention is considerably higher than that by internal convection. The theoretical model is in close agreement with the experiment. He II pressure drop and friction factor are very similar to those of an ordinary fluid

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

Energy Technology Data Exchange (ETDEWEB)

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

2013-02-15

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

Adsorption of uranium composites onto saltrock oxides - experimental and theoretical study.

Science.gov (United States)

Ivanova, Bojidarka; Spiteller, Michael

2014-09-01

The study encompassed experimental mass spectrometric and theoretical quantum chemical studies on adsorption of uranium species in different oxidation states of the metal ion, and oxides of UxOy(n+) type, where x = 1 or 3, y = 2 or 8, and n = 0, 1 or 2 onto nanosize-particles of saltrock oxides MO (M = Mg(II), Ca(II), Ni(II), Co(II), Sr(II) or Ba(II)), M2Oy (M = Au(III) or Ag(I), y = 3 or 1) silicates 3Al2O3.2SiO2, natural kaolinite (Al2O2·2SiO2·2H2O), illite (K0.78Ca0.02Na0.02(Mg0.34Al1.69Fe(III)0.02)[Si3.35Al0.65]O10(OH)2·nH2O), CaSiO3, 3MgO·4SiO2,H2O, and M(1)M(2)(SiO4)X2 (M(1) = M(2) = Al or M(1) = K, M(2) = Al, X = F or Cl), respectively. The UV-MALDI-Orbitrap mass spectrometry was utilized in solid-state and semi-liquid colloidal state, involving the laser ablation at λex = 337.2 nm. The theoretical modeling and experimental design was based on chemical-, physico-chemical, physical and biological processes involving uranium species under environmental conditions. Therefore, the results reported are crucial for quality control and monitoring programs for assessment of radionuclide migration. They impact significantly the methodology for evaluation of human health risk from radioactive contamination. The study has importance for understanding the coordination and red-ox chemistry of uranium compounds as well. Due to the double nature of uranium between rare element and superconductivity like materials as well as variety of oxidation states ∈ (+1)-(+6), the there remain challenging areas for theoretical and experimental research, which are of significant importance for management of nuclear fuel cycles and waste storage. Copyright © 2014 Elsevier Ltd. All rights reserved.

Search for lightly ionizing particles using CDMS-II data and fabrication of CDMS detectors with improved homogeneity in properties

Energy Technology Data Exchange (ETDEWEB)

Prasad, Kunj Bihari [Texas A & M Univ., College Station, TX (United States)

2013-12-01

Fundamental particles are always observed to carry charges which are integral multiples of one-third charge of electron, e/3. While this is a well established experimental fact, the theoretical understanding for the charge quantization phenomenon is lacking. On the other hand, there exist numerous theoretical models that naturally allow for existence of particles with fractional electromagnetic charge. These particles, if existing, hint towards existence of physics beyond the standard model. Multiple high energy, optical, cosmological and astrophysical considerations restrict the allowable mass-charge parameter space for these fractional charges. Still, a huge unexplored region remains. The Cryogenic Dark Matter Search (CDMS-II), located at Soudan mines in northern Minnesota, employs germanium and silicon crystals to perform direct searches for a leading candidate to dark matter called Weakly Interacting Massive Particles (WIMPs). Alternately, the low detection threshold allows search for fractional electromagnetic-charged particles, or Lightly Ionizing Particles (LIPs), moving at relativistic speed. Background rejection is obtained by requiring that the magnitude and location of energy deposited in each detector be consistent with corresponding \\signatures" resulting from the passage of a fractionally charged particle. In this dissertation, the CDMS-II data is analyzed to search for LIPs, with an expected background of 0.078 0.078 events. No candidate events are observed, allowing exclusion of new parameter space for charges between e/6 and e/200.

Lifshitz transitions induced by temperature and surface doping in type-II Weyl semimetal candidate T{sub d}-WTe{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Zhang, Qihang; Yang, Lexian [State Key Laboratory of Low Dimensional Quantum Physics, Department of Physics and Collaborative Innovation Center of Quantum Matter, Tsinghua University, Beijing (China); Liu, Zhongkai [School of Physical Science and Technology, ShanghaiTech University and CAS-Shanghai Science Research Center, Shanghai (China); Sun, Yan; Felser, Claudia; Yan, Binghai [Max Planck Institute for Chemical Physics of Solids, Dresden (Germany); Yang, Haifeng [Department of Physics, Clarendon Laboratory, University of Oxford (United Kingdom); Laboratary of Functional Materials for Informatics, Shanghai Institute of Microsystem and Information Technology (SIMIT), Chinese Academy of Sciences, Shanghai (China); Jiang, Juan [School of Physical Science and Technology, ShanghaiTech University and CAS-Shanghai Science Research Center, Shanghai (China); Department of Physics, Clarendon Laboratory, University of Oxford (United Kingdom); Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, CA (United States); Pohang Accelerator Laboratory POSTECH, Pohang (Korea, Republic of); Mo, Sung-Kwan; Hussain, Zahid [Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, CA (United States); Qian, Xiaofeng [Department of Materials Science and Engineering, College of Engineering and College of Science, Texas A and M University, College Station, TX (United States); Fu, Liang [Department of Physics, Massachusetts Institute of Technology, Cambridge, MA (United States); Yao, Shuhua; Lu, Minghui [National Laboratory of Solid State Microstructures, Department of Materials Science and Engineering, Nanjing University, Nanjing (China); Chen, Yulin [State Key Laboratory of Low Dimensional Quantum Physics, Department of Physics and Collaborative Innovation Center of Quantum Matter, Tsinghua University, Beijing (China); School of Physical Science and Technology, ShanghaiTech University and CAS-Shanghai Science Research Center, Shanghai (China); Department of Physics, Clarendon Laboratory, University of Oxford (United Kingdom)

2017-12-15

Using high resolution angle-resolved photoemission spectroscopy, we systematically investigate the electronic structure of T{sub d}-WTe{sub 2}, which has attracted substantial research attention due to its diverse and fascinating properties, especially the predicted type-II topological Weyl semimetal (TWS) phase. The observed significant lattice contraction and the fact that our ARPES measurements are well reproduced by our ab initio calculations under reduced lattice constants support the theoretical prediction of a type-II TWS phase in T{sub d}-WTe{sub 2} at temperatures below 10 K. We also investigate the evolution of the electronic structure of T{sub d}-WTe{sub 2} and realize two-stage Lifshitz transitions induced by temperature regulation and surface modification, respectively. Our results not only shed light on the understanding of the electronic structure of T{sub d}-WTe{sub 2}, but also provide a promising method to manipulate the electronic structures and physical properties of the type-II TWS T{sub d}-XTe{sub 2}. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

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

Fe (III), Co(II), Ni(II), Cu(II) and Zn(II) complexes of schiff bases based-on glycine and phenylalanine: Synthesis, magnetic/thermal properties and antimicrobial activity

Science.gov (United States)

Sevgi, Fatih; Bagkesici, Ugur; Kursunlu, Ahmed Nuri; Guler, Ersin

2018-02-01

Zinc (II), copper (II), nickel (II), cobalt (II) and iron (III) complexes of Schiff bases (LG, LP) derived from 2-hydroxynaphthaldehyde with glycine and phenylalanine were reported and characterized by 1H NMR, 13C NMR, elemental analyses, melting point, FT-IR, magnetic susceptibility and thermal analyses (TGA). TGA data show that iron and cobalt include to the coordinated water and metal:ligand ratio is 1:2 while the complex stoichiometry for Ni (II), Cu (II) and Zn (II) complexes is 1:1. As expected, Ni (II) and Zn (II) complexes are diamagnetic; Cu (II), Co (II) and Fe (III) complexes are paramagnetic character due to a strong ligand of LG and LP. The LG, LP and their metal complexes were screened for their antimicrobial activities against five Gram-positive (Staphylococcus aureus, Methicillin resistant Staphylococcus aureus (MRSA), Bacillus cereus, Streptococcus mutans and Enterococcus faecalis) and three Gram-negative (Escherichia coli, Klebsiella pneumoniae and Pseudomonas aeruginosa) and one fungi (Candida albicans) by using broth microdilution techniques. The activity data show that ligands and their metal complexes exhibited moderate to good activity against Gram-positive bacteria and fungi.

Solid Phase Extraction of Trace Al(III), Fe(II), Co(II), Cu(II), Cd(II) and Pb(II) Ions in Beverages on Functionalized Polymer Microspheres Prior to Flame Atomic Absorption Spectrometric Determinations.

Science.gov (United States)

Berber, Hale; Alpdogan, Güzin

2017-01-01

In this study, poly(glycidyl methacrylate-methyl methacrylate-divinylbenzene) was synthesized in the form of microspheres, and then functionalized by 2-aminobenzothiazole ligand. The sorption properties of these functionalized microspheres were investigated for separation, preconcentration and determination of Al(III), Fe(II), Co(II), Cu(II), Cd(II) and Pb(II) ions using flame atomic absorption spectrometry. The optimum pH values for quantitative sorption were 2 - 4, 5 - 8, 6 - 8, 4 - 6, 2 - 6 and 2 - 3 for Al(III), Fe(II), Co(II), Cu(II), Cd(II) and Pb(II), respectively, and also the highest sorption capacity of the functionalized microspheres was found to be for Cu(II) with the value of 1.87 mmol g -1 . The detection limits (3σ; N = 6) obtained for the studied metals in the optimal conditions were observed in the range of 0.26 - 2.20 μg L -1 . The proposed method was successfully applied to different beverage samples for the determination of Al(III), Fe(II), Co(II), Cu(II), Cd(II) and Pb(II) ions, with the relative standard deviation of <3.7%.

Pressure effects on the vibrational properties of α-Bi2O3: an experimental and theoretical study

International Nuclear Information System (INIS)

Pereira, A L J; Sans, J A; Manjón, F J; Gomis, O; Pellicer-Porres, J; Beltran, A; Rodríguez-Hernández, P; Muñoz, A

2014-01-01

We report an experimental and theoretical high-pressure study of the vibrational properties of synthetic monoclinic bismuth oxide (α-Bi 2 O 3 ), also known as mineral bismite. The comparison of Raman scattering measurements and theoretical lattice-dynamics ab initio calculations is key to understanding the complex vibrational properties of bismite. On one hand, calculations help in the symmetry assignment of phonons and to discover the phonon interactions taking place in this low-symmetry compound, which shows considerable phonon anticrossings; and, on the other hand, measurements help to validate the accuracy of first-principles calculations relating to this compound. We have also studied the pressure-induced amorphization (PIA) of synthetic bismite occurring around 20 GPa and showed that it is reversible below 25 GPa. Furthermore, a partial temperature-induced recrystallization (TIR) of the amorphous sample can be observed above 20 GPa upon heating to 200°C, thus evidencing that PIA at room temperature occurs because of the inability of the α phase to undergo a phase transition to a high-pressure phase. Raman scattering measurements of the TIR sample at room temperature during pressure release have been performed. The interpretation of these results in the light of ab initio calculations of the candidate phases at high pressures has allowed us to tentatively attribute the TIR phase to the recently found high-pressure hexagonal HPC phase and to discuss its lattice dynamics. (paper)

Reversible and pH dependent photophysical properties of mixed-ligand Ru(II) complexes containing 2,20-bipyridine and nitrosobarbiturate: Experimental and theoretical approach

Czech Academy of Sciences Publication Activity Database

Dixit, N.; Záliš, Stanislav; Maiti, B.; Mishra, L.

2013-01-01

Roč. 404, AUG 2013 (2013), s. 123-130 ISSN 0020-1693 Institutional support: RVO:61388955 Keywords : Mixed-ligand Ru(II) complex * spectroscopy * X-ray diffraction Subject RIV: CF - Physical ; The oretical Chemistry Impact factor: 2.041, year: 2013

Molecular hyperpolarizabilities of push–pull chromophores: A comparison between theoretical and experimental results

Energy Technology Data Exchange (ETDEWEB)

Capobianco, A. [Dipartimento di Fisica E.R. Caianiello, Università di Salerno, via ponte don Melillo, I-84084 Fisciano (Italy); Centore, R. [Dipartimento di Chimica P. Corradini, Università di Napoli, via Cintia, I-80126 Napoli (Italy); Noce, C. [Dipartimento di Fisica E.R. Caianiello, Università di Salerno, via ponte don Melillo, I-84084 Fisciano (Italy); Peluso, A., E-mail: apeluso@unisa.it [Dipartimento di Chimica e Biologia, Università di Salerno, via ponte don Melillo, I-84084 Fisciano (Italy)

2013-01-16

Highlights: ► Electro-optical determined and MP2/DFT computed NLO properties have been compared. ► Significant dependence of dipole moments of elongated NLO chromophores on conformations has been found. ► A thorough comparison between MP2 and DFT/TD-DFT computational approaches has been carried out. ► The two-state model overestimates hyperpolarizability. - Abstract: Electric dipole moments and static first order hyperpolarizabilities of two push–pull molecules with an extended π electron systems have been evaluated at different computational levels and compared with the results of electro-optical absorption measurements, based on the two state model. Calculations show that: (i) the dipole moments of such elongated systems depend significantly on conformation, a thorough conformational search is necessary for a meaningful comparison between theoretical and experimental results; (ii) DFT methods, in particular CAM-B3LYP and M05-2X, yield dipole moments which compare well with those obtained by post Hartree–Fock methods (MP2) and by EOA measurements; (iii) theoretical first order hyperpolarizabilities are largely underestimated, both by MP2 and DFT methods, possibly because of the failure of two state model used in electro-optical measurements.

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

Two interpenetrating Cu{sup II}/Ni{sup II}-coordinated polymers based on an unsymmetrical bifunctional N/O-tectonic: Syntheses, structures and magnetic properties

Energy Technology Data Exchange (ETDEWEB)

Liu, Yong-Liang [College of Materials & Chemical Engineering, China Three Gorges University, Yichang 443002 (China); Department of Chemistry and Chemical Engineering, Shaanxi Key Laboratory of Comprehensive Utilization of Tailings Resources, Shang Luo University, Shang Luo 726000 (China); Wu, Ya-Pan [College of Materials & Chemical Engineering, China Three Gorges University, Yichang 443002 (China); Li, Dong-Sheng, E-mail: lidongsheng1@126.com [College of Materials & Chemical Engineering, China Three Gorges University, Yichang 443002 (China); Dong, Wen-Wen [College of Materials & Chemical Engineering, China Three Gorges University, Yichang 443002 (China); Zhou, Chun-Sheng [Department of Chemistry and Chemical Engineering, Shaanxi Key Laboratory of Comprehensive Utilization of Tailings Resources, Shang Luo University, Shang Luo 726000 (China)

2015-03-15

Two new interpenetrating Cu{sup II}/Ni{sup II} coordination polymers, based on a unsymmetrical bifunctional N/O-tectonic 3-(pyrid-4′-yl)-5-(4″-carbonylphenyl)-1,2,4-triazolyl (H{sub 2}pycz), ([Cu-(Hpycz){sub 2}]·2H{sub 2}O){sub n} (1) and ([Ni(Hpycz){sub 2}]·H{sub 2}O){sub n} (2), have been solvothermally synthesized and structure characterization. Single crystal X-ray analysis indicates that compound 1 shows 2-fold parallel interpenetrated 4{sup 4}-sql layers with the same handedness. The overall structure of 1 is achiral—in each layer of doubly interpenetrating nets, the two individual nets have the opposite handedness to the corresponding nets in the adjoining layers—while 2 features a rare 8-fold interpenetrating 6{sup 6}-dia network that belongs to class IIIa interpenetration. In addition, compounds 1 and 2 both show similar paramagnetic characteristic properties. - Graphical abstract: Two new Cu(II)/Ni(II) coordination polymers present 2D parallel 2-fold interpenetrated 4{sup 4}-sql layers and a rare 3D 8-fold interpenetrating 6{sup 6}-dia network. In addition, magnetic susceptibility measurements show similar paramagnetic characteristic for two complexes. - Highlights: • A new unsymmetrical bifunctional N/O-tectonic as 4-connected spacer. • A 2-fold parallel interpenetrated sql layer with the same handedness. • A rare 8-fold interpenetrating dia network (class IIIa)

Thermophysical properties of the MER and Beagle II landing site regions on Mars

Science.gov (United States)

Jakosky, Bruce M.; Hynek, Brian M.; Pelkey, Shannon M.; Mellon, Michael T.; Martínez-Alonso, Sara; Putzig, Nathaniel E.; Murphy, Nate; Christensen, Philip R.

2006-08-01

We analyzed remote-sensing observations of the Isidis Basin, Gusev Crater, and Meridiani Planum landing sites for Beagle II, MER-A Spirit, and MER-B Opportunity spacecraft, respectively. We emphasized the thermophysical properties using daytime and nighttime radiance measurements from the Mars Global Surveyor (MGS) Thermal Emission Spectrometer and Mars Odyssey Thermal Emission Imaging System (THEMIS) and thermal inertias derived from nighttime data sets. THEMIS visible images, MGS Mars Orbiter Camera (MOC) narrow-angle images, and MGS Mars Orbiter Laser Altimeter (MOLA) data are incorporated as well. Additionally, the remote-sensing data were compared with ground-truth at the MER sites. The Isidis Basin surface layer has been shaped by aeolian processes and erosion by slope winds coming off of the southern highlands and funneling through notches between massifs. In the Gusev region, surface materials of contrasting thermophysical properties have been interpreted as rocks or bedrock, duricrust, and dust deposits; these are consistent with a complex geological history dominated by volcanic and aeolian processes. At Meridiani Planum the many layers having different thermophysical and erosional properties suggest periodic deposition of differing sedimentological facies possibly related to clast size, grain orientation and packing, or mineralogy.

Production of electroweak bosons at hadron colliders: theoretical aspects

CERN Document Server

Mangano, Michelangelo L.

2016-01-01

Since the W and Z discovery, hadron colliders have provided a fertile ground, in which continuously improving measurements and theoretical predictions allow to precisely determine the gauge boson properties, and to probe the dynamics of electroweak and strong interactions. This article will review, from a theoretical perspective, the role played by the study, at hadron colliders, of electroweak boson production properties, from the better understanding of the proton structure, to the discovery and studies of the top quark and of the Higgs, to the searches for new phenomena beyond the Standard Model.

Theoretical calculation of performance enhancement in lattice-matched SiGeSn/GeSn p-channel tunneling field-effect transistor with type-II staggered tunneling junction

Science.gov (United States)

Wang, Hongjuan; Han, Genquan; Wang, Yibo; Peng, Yue; Liu, Yan; Zhang, Chunfu; Zhang, Jincheng; Hu, Shengdong; Hao, Yue

2016-04-01

In this work, a lattice-matched SiGeSn/GeSn heterostructure p-channel tunneling field-effect transistor (hetero-PTFET) with a type-II staggered tunneling junction (TJ) is investigated theoretically. Lattice matching and type-II band alignment at the Γ-point is obtained at the SiGeSn/GeSn interface by tuning Sn and Si compositions. A steeper subthreshold swing (SS) and a higher on state current (I ON) are demonstrated in SiGeSn/GeSn hetero-PTFET than in GeSn homo-PTFET. Si0.31Ge0.49Sn0.20/Ge0.88Sn0.12 hetero-PTFET achieves a 2.3-fold higher I ON than Ge0.88Sn0.12 homo-PTFET at V DD of 0.3 V. Hetero-PTFET achieves a more abrupt hole profile and a higher carrier density near TJ than the homo-PTFET, which contributes to the significantly enhanced band-to-band tunneling (BTBT) rate and tunneling current in hetero-PTFET.

Contribution to the theoretical study of order-disorder phenomena in the electrical properties of alloys (1963)

International Nuclear Information System (INIS)

Beal, M.T.

1963-01-01

We have study theoretically the ordering of alloys and its influence an electrical resistivity. We have looked at the cases of concentrated, non magnetic alloys such as Cu Zn β or Cu 3 Au and of diluted, magnetic alloys such as noble matrix with rare earth impurities. In both cases, a simple method of molecular field with nearest neighbour interactions is used. Scattering cross sections are calculated with free electrons and Born approximation. The electrical properties are described with a good accuracy by single diffusions on each center (long range order). But some anomalies near to the ordering temperature are caused by double diffusions on pairs of interacting atoms or spins (local order). (author) [fr

Two luminescent frameworks constructed from lead(II) salts with carboxylate ligands containing dinuclear lead(II) units

International Nuclear Information System (INIS)

Zhu Xiandong; Li Xiaoju; Liu Qingyan; Lue Jian; Guo Zhengang; He Jinrun; Li Yafeng; Cao Rong

2007-01-01

Two luminescent Pb(II) coordination frameworks containing dinuclear lead(II) units, [Pb(PYDC)(H 2 O)] n (1) and [Pb(HPHT)] n (2) have been prepared by the self-assembly of lead(II) salts with pyridinecarboxylate and benzenecarboxylate. Single-crystal X-ray diffraction analyses reveal that compound 1 is a three-dimensional architecture consisting of Pb 2 O 2 dimeric building units, whereas compound 2 is a two-dimensional layer structure containing one-dimensional lead-oxide chains. The luminescent properties of 1 and 2 have been investigated in the solid state at room temperature, indicating structure-dependent photoluminescent properties of the coordination frameworks. - Graphical abstract: Two luminescent Pb(II) coordination frameworks, [Pb(PYDC)(H 2 O)] n (1) and [Pb(HPHT)] n (2) have been prepared. Single-crystal analyses reveal that compound 1 is a three-dimensional architecture consisting of Pb 2 O 2 dimeric building units, whereas compound 2 is a two-dimensional layer structure containing one-dimensional lead-oxide chains. The luminescent properties have been investigated, indicating structure-dependent photoluminescent properties of the coordination frameworks

Theoretical Analysis of the Dynamic Properties of a 2-2 Cement-Based Piezoelectric Dual-Layer Stacked Sensor under Impact Load.

Science.gov (United States)

Zhang, Taotao; Liao, Yangchao; Zhang, Keping; Chen, Jun

2017-05-04

Cement-based piezoelectric materials are widely used due to the fact that compared with common smart materials, they overcome the defects of structure-incompatibility and frequency inconsistency with a concrete structure. However, the present understanding of the mechanical behavior of cement-based piezoelectric smart materials under impact load is still limited. The dynamic characteristics under impact load are of importance, for example, for studying the anti-collision properties of engineering structures and aircraft takeoff-landing safety. Therefore, in this paper, an analytical model was proposed to investigate the dynamic properties of a 2-2 cement-based piezoelectric dual-layer stacked sensor under impact load based on the piezoelectric effect. Theoretical solutions are obtained by utilizing the variable separation and Duhamel integral method. To simulate the impact load and verify the theory, three types of loads, including atransient step load, isosceles triangle load and haversine wave load, are considered and the comparisons between the theoretical results, Li's results and numerical results are presented by using the control variate method and good agreement is found. Furthermore, the influences of several parameters were discussed and other conclusions about this sensor are also given. This should prove very helpful for the design and optimization of the 2-2 cement-based piezoelectric dual-layer stacked sensor in engineering.

Photometric properties of type II supernovae

Energy Technology Data Exchange (ETDEWEB)

Barbon, R [Osservatorio Astrofisico, Asiago (Italy); Trieste Univ. (Italy). Instituto di Matematica); Ciatti, F; Rosino, L [Osservatorio Astrofisico, Asiago (Italy); Pavia Univ. (Italy))

1979-02-01

An analysis of the available photometric observations for type II supernovae is presented. The possibility of drawing average curves by the fitting method, as previously done for type I supernovae, is indicated. Two basic shapes have been put into evidence, the first one (2/3 of the objects) is characterized by the presence of a plateau at intermediate phase, the second one by an almost linear decline. Average curves have been also built for the intrinsic color indices. Peculiar cases are discussed, including the unusual objects of types III-IV. The mean absolute magnitude at maximum for type II supernovae has been determined about Msub(B) = -16.45 (sigma=0.78), as a calibration for their use as distance indicators. The distribution in different morphological types and luminosity classes of the parent galaxies is briefly discussed.

Type II supernovae: How do they explode?

International Nuclear Information System (INIS)

Baron, E.

1988-01-01

I discuss what has been learned from the neutrino observations of Supernova 1987A. The neutrino detections confirmed our basic theoretical scenario that Type II supernovae involve the gravitational collapse of a massive star. The small number of events makes it difficult to infer details about the actual mechanism of collapse. I discuss the current theoretical situation on the mechanism of explosion

High-Frequency H-1 NMR Chemical Shifts of Sn-II and Pb-II Hydrides Induced by Relativistic Effects: Quest for Pb-II Hydrides

Czech Academy of Sciences Publication Activity Database

Vícha, J.; Marek, R.; Straka, Michal

2016-01-01

Roč. 55, č. 20 (2016), s. 10302-10309 ISSN 0020-1669 Institutional support: RVO:61388963 Keywords : hydrides of TlI and PbII * high-frequency 1H chemical shifts * relativistic effects Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.857, year: 2016

Nanoscale thermal transport: Theoretical method and application

Science.gov (United States)

Zeng, Yu-Jia; Liu, Yue-Yang; Zhou, Wu-Xing; Chen, Ke-Qiu

2018-03-01

With the size reduction of nanoscale electronic devices, the heat generated by the unit area in integrated circuits will be increasing exponentially, and consequently the thermal management in these devices is a very important issue. In addition, the heat generated by the electronic devices mostly diffuses to the air in the form of waste heat, which makes the thermoelectric energy conversion also an important issue for nowadays. In recent years, the thermal transport properties in nanoscale systems have attracted increasing attention in both experiments and theoretical calculations. In this review, we will discuss various theoretical simulation methods for investigating thermal transport properties and take a glance at several interesting thermal transport phenomena in nanoscale systems. Our emphasizes will lie on the advantage and limitation of calculational method, and the application of nanoscale thermal transport and thermoelectric property. Project supported by the Nation Key Research and Development Program of China (Grant No. 2017YFB0701602) and the National Natural Science Foundation of China (Grant No. 11674092).

SAGE II Measurements of Stratospheric Aerosol Properties at Non-Volcanic Levels

Science.gov (United States)

Thomason, Larry W.; Burton, Sharon P.; Luo, Bei-Ping; Peter, Thomas

2008-01-01

Since 2000, stratospheric aerosol levels have been relatively stable and at the lowest levels observed in the historical record. Given the challenges of making satellite measurements of aerosol properties at these levels, we have performed a study of the sensitivity of the product to the major components of the processing algorithm used in the production of SAGE II aerosol extinction measurements and the retrieval process that produces the operational surface area density (SAD) product. We find that the aerosol extinction measurements, particularly at 1020 nm, remain robust and reliable at the observed aerosol levels. On the other hand, during background periods, the SAD operational product has an uncertainty of at least a factor of 2 during due to the lack of sensitivity to particles with radii less than 100 nm.

Sonochemical synthesis and photocatalytic property of zinc oxide nanoparticles doped with magnesium(II)

International Nuclear Information System (INIS)

Lu, Xianyong; Liu, Zhaoyue; Zhu, Ying; Jiang, Lei

2011-01-01

Highlights: → Mg-doped ZnO nanoparticles were synthesized by sonochemical strategy. → Mg-doped ZnO nanoparticles present good photocatalytic properties. → The change of band gap contributes to their high efficiency in photocatalyst. -- Abstract: Mg-doped ZnO nanoparticles were successfully synthesized by sonochemical method. The products were characterized by scan electron microscopy (SEM) and X-ray powder diffraction (XRD). SEM images revealed that ZnO doped with Mg(II) nanoparticles and ZnO nanoparticles synthesized by the same strategy all had spherical topography. XRD patterns showed that the doped nanoparticles had the same crystals structures as the pure ZnO nanoparticles. The Mg-doped ZnO nanoparticles had larger lattice volume than the un-doped nanoparticles. X-ray photoelectron spectroscopy (XPS) not only demonstrated the moral ratio of Mg and Zn element on the surface of nanoparticles, but their valence in nanoparticles as well. The Mg-doped ZnO nanoparticles presented good properties in photocatalyst compared with pure ZnO nanoparticles.

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.

A new photoactive Ru(II)tris(2,2'-bipyridine) templated Zn(II) benzene-1,4-dicarboxylate metal organic framework: structure and photophysical properties.

Science.gov (United States)

Whittington, Christi L; Wojtas, Lukasz; Gao, Wen-Yang; Ma, Shengqian; Larsen, Randy W

2015-03-28

It has now been demonstrated that Ru(ii)tris(2,2'-bipyridine) (RuBpy) can be utilized to template the formation of new metal organic framework (MOF) materials containing crystallographically resolved RuBpy clusters with unique photophysical properties. Two such materials, RWLC-1 and RWLC-2, have now been reported from our laboratory and are composed of RuBpy encapsulated in MOFs composed of Zn(ii) ions and 1,3,5-tris(4-carboxyphenyl)benzene ligands (C. L. Whittington, L. Wojtas and R. W. Larsen, Inorg. Chem., 2014, 53, 160-166). Here, a third RuBpy templated photoactive MOF is described (RWLC-3) that is derived from the reaction between Zn(ii) ions and 1,4-dicarboxybenzene in the presence of RuBpy. Single Crystal X-ray diffraction studies determined the position of RuBpy cations within the crystal lattice. The RWLC-3 structure is described as a 2-fold interpenetrated pillared honeycomb network (bnb) containing crystallographically resolved RuBpy clusters. The two bnb networks are weakly interconnected. The encapsulated RuBpy exhibits two emission decay lifetimes (τ-fast = 120 ns, τ-slow = 453 ns) and a bathochromic shift in the steady state emission spectrum relative to RuBpy in ethanol.

Effects of major histocompatibility complex class II knockout on mouse bone mechanical properties during development

Science.gov (United States)

Simske, Steven J.; Bateman, Ted A.; Smith, Erin E.; Ferguson, Virginia L.; Chapes, Stephen K.

2002-01-01

We investigated the effect of major histocompatibility complex class II (MHC II) knockout on the development of the mouse peripheral skeleton. These C2D mice had less skeletal development at 8, 12 and 16 weeks of age compared to wild-type C57BL/6J (B6) male mice. The C2D mice had decreased femur mechanical, geometric and compositional measurements compared to wild type mice at each of these ages. C2D femur stiffness (S), peak force in 3-pt bending (Pm), and mineral mass (Min-M) were 74%, 64% and 66%, respectively, of corresponding B6 values at 8 weeks of age. Similar differences were measured at 12 weeks (for which C2D femoral S, Pm and Min-M were 71%, 72% and 73%, respectively, of corresponding B6 values) and at 16 weeks (for which C2D femoral S, Pm and Min-M were 80%, 66% and 61%, respectively, of corresponding B6 values). MHC II knockout delays the development of adult bone properties and is accompanied by lower body mass compared to wild-type controls.

Study on Modification of NaX Zeolites: The Cobalt (II-Exchange Kinetics and Surface Property Changes under Thermal Treatment

Directory of Open Access Journals (Sweden)

Hoai-Lam Tran

2016-01-01

Full Text Available The cobalt (II ion-exchange process followed the Freundlich and Langmuir adsorption models as well as the pseudo-second-order kinetic model. The cobalt-exchanged contents increased when the initial Co(NO32 solution concentration increased up to 0.14 mol L−1 at the optimal pH of 6.05. The N2 adsorption isotherms are mixed types I/II isotherms and H3 type hysteresis. Both the micropore and mesopore adsorptions occurred during the adsorption process. The modification, which is both the cobalt (II exchange and thermal treatment, significantly improved the surface properties of NaX zeolites. Accordingly, the optimal temperature range is 500 to 600°C for a thermal treatment. This is consistent with the results of XRD analysis.

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

Theory of the property valuation + valuation of specific property in Prague 6

OpenAIRE

Wurst, David

2011-01-01

The objective of Bachelor thesis is the definition of basic terms and methods used in the property valuation and the subsequent valuation of specific property. The thesis is divided into theoretical and practical part. The theoretical part is devoted to (description) describing the basic terms and bases needed for the valuation and characteristics of the most widely used methods of property valuation. In the practical part is going to be made the valuation of the specific property by the comp...

BeII** revisited

International Nuclear Information System (INIS)

Fischer, C.F.

1982-01-01

Doubly excited 1s2snl and 1s2pnl quartet states of BeII** are readily populated in beam-foil experiments and line-rich spectra have been obtained covering 600 to 5500 A wavelength range. In spite of several theoretical calculations a substantial number of observed lines have not been identified. The quartet system in BeII is an intersting one from a theoretical point of view. Three electron systems are simple enough that a fairly high level of accuracy is attainable without the calculations becoming horrendous. The important correlation effects are between the outer two electrons and, to a good approximation, the three-electrons system may be treated as a two-electron system outside a 1s-core. The multi-configuration Hartree-Fock (MCHF) method has been used successfully in a number of studies. Programs are under development that take into account the non-orthogonality of orbitals in the initial and final state, and allow for some non-orthogonal orbitals in a wavefunction expansion. LS dependent relativistic effects are also included. A study of BeII** was undertaken to evaluate the MCHF techniques being developed and to assit in the identification of observed lines. Most of the earlier calculations concentrated on the lower-lying levels. In this work particular attention was given to the more highly-excited states, though calculations for lower-lying states had to be repeated in order to predict life-times

Theoretical prediction of thermodynamic properties of tritiated beryllium molecules and application to ITER source term

Energy Technology Data Exchange (ETDEWEB)

Virot, F., E-mail: francois.virot@irsn.fr; Barrachin, M.; Souvi, S.; Cantrel, L.

2014-10-15

Highlights: • Standard enthalpies of formation of BeH, BeH{sub 2}, BeOH, Be(OH){sub 2} have been calculated. • The impact of hydrogen isotopy on thermodynamic properties has been shown. • Speciation in the vacuum vessel shows that the main tritiated species is tritiated steam. • Beryllium hydroxide and hydride could exist during an accidental event. - Abstract: By quantum chemistry calculations, we have evaluated the standard enthalpies of formation of some gaseous species of the Be-O-H chemical system: BeH, BeH{sub 2}, BeOH, Be(OH){sub 2} for which the values in the referenced thermodynamic databases (NIST-JANAF [1] or COACH [2]) were, due to the lack of experimental data, estimated or reported with a large uncertainty. Comparison between post-HF, DFT approaches and available experimental data allows validation of the ability of an accurate exchange-correlation functional, VSXC, to predict the thermo-chemical properties of the beryllium species of interest. Deviation of enthalpy of formation induced by changes in hydrogen isotopy has been also calculated. From these new theoretically determinated data, we have calculated the chemical speciation in conditions simulating an accident of water ingress in the vacuum vessel of ITER.

Collective-pinning properties of superconducting a-NbxGe and a-MoxSi films

International Nuclear Information System (INIS)

Woerdenweber, R.

1987-01-01

This thesis describes a study of superconducting flux pinning in amorphous NbGe and MoSi films of various compositions and thickness. Amorphous NbGe and MoSi alloys belong to the weak-coupling type-II superconductors in the extreme dirty limit. This feature enables to determine several important superconducting parameters from well-known theoretical expressions. It is also responsible for the weak pinning, which is necessary to observe the two-dimensional collective pinning properties according to the Larkin-Ovchinnikov theory. (Auth.)

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

MASS TRANSPORT PROPERTIES OF A FLOW-THROUGH ELECTROLYTIC REACTOR USING A POROUS ELECTRODE: PERFORMANCE AND FIGURES OF MERIT FOR Pb(II REMOVAL

Directory of Open Access Journals (Sweden)

Bertazzoli R.

1998-01-01

Full Text Available The removal of lead from an acid borate-nitrate solution containing Pb(II was used to characterize the mass transport properties of an electrolytic reactor with reticulated vitreous carbon cathodes, operated in the flow-through mode. Current potential curves recorded at a rotating vitreous carbon disc electrode were used to determine the diffusion coefficient for Pb(II under the conditions of the experiments. The performance and figures of merit of the electrolytic reactor were investigated by using different flowrates and cathode porosities. Dimensionless Sherwood and Reynolds numbers were correlated to characterize the mass transport properties of the reactor, and they were fitted to the equation Sh=24Re0.32Sc0.33.

Theoretical Investigations on the Influence of Artificially Altered Rock Mass Properties on Mechanical Excavation

Science.gov (United States)

Hartlieb, Philipp; Bock, Stefan

2018-03-01

This study presents a theoretical analysis of the influence of the rock mass rating on the cutting performance of roadheaders. Existing performance prediction models are assessed for their suitability for forecasting the influence of pre-damaging the rock mass with alternative methods like lasers or microwaves, prior to the mechanical excavation process. Finally, the RMCR model was chosen because it is the only reported model incorporating a range of rock mass properties into its calculations. The results show that even very tough rocks could be mechanically excavated if the occurrence, orientation and condition of joints are favourable for the cutting process. The calculated improvements in the cutting rate (m3/h) are up to 350% for the most favourable cases. In case of microwave irradiation of hard rocks with an UCS of 200 MPa, a reasonable improvement in the performance by 120% can be achieved with as little as an extra 0.7 kWh/m3 (= 1% more energy) compared to cutting only.

[Functional properties of taste bud cells. Mechanisms of afferent neurotransmission in Type II taste receptor cells].

Science.gov (United States)

Romanov, R A

2013-01-01

Taste Bud cells are heterogeneous in their morphology and functionality. These cells are responsible for sensing a wide variety of substances and for associating detected compounds with a different taste: bitter, sweet, salty, sour and umami. Today we know that each of the five basic tastes corresponds to distinct cell populations organized into three basic morpho-functional cell types. In addition, some receptor cells of the taste bud demonstrate glia-related functions. In this article we expand on some properties of these three morphological receptor cell types. Main focus is devoted to the Type II cells and unusual mechanism for afferent neurotransmission in these cells. Taste cells of the Type II consist of three populations detecting bitter, sweet and umami tastes, and, thus, evoke a serious scientific interest.

Cadmium (II) macrocyclic Schiff-base complexes containing piperazine moiety: Synthesis, spectroscopic, X-ray structure, theoretical and antibacterial studies

Science.gov (United States)

Keypour, Hassan; Mahmoudabadi, Masoumeh; Shooshtari, Amir; Bayat, Mehdi; Mohsenzadeh, Fariba; Gable, Robert William

2018-03-01

The new Cd(II) macrocyclic Schiff-base complexes were prepared via the metal templated [1 + 1] cyclocondensation of 2,2'-(piperazine-1,4-diylbis (methylene))dianiline (A) and 2,6-pyridinedicarbaldehyde or 2,6-diacetylpyridine. The products were characterized by elemental analysis, mass spectrometry and spectroscopic methods such as: FT-IR, 1H and 13C-NMR, the crystal structure of [CdL1(ClO4)2](CH3CN) (1) complex was also obtained by single-crystal X-ray crystallography. The complexes were tested for in vitro antibacterial properties against some bacteria. The complexes had antibacterial properties and in some cases were active even more than standards. The geometries of the [CdLn (ClO4)2], (n = 1,2) complexes have been optimized at the BP86/def2-SVP level of theory. Also the nature of Cd←Ln (n = 1, 2) bonds in [CdLn (ClO4)2], (n = 1,2) complexes are studied with the help of NBO and Energy decomposition analysis (EDA). Results showed that the nature of metal-ligand bond in the complexes is slightly more electrostatic with a contribution of about 52% in total interaction energy.

Tensile properties of vanadium alloys irradiated at 390{degrees}C in EBR-II

Energy Technology Data Exchange (ETDEWEB)

Chung, H.M.; Tsai, H.C.; Nowicki, L.J. [Argonne National Lab., IL (United States)] [and others

1997-08-01

Vanadium alloys were irradiated in Li-bonded stainless steel capsules to {approx}390{degrees}C in the EBR-II X-530 experiment. This report presents results of postirradiation tests of tensile properties of two large-scale (100 and 500 kg) heats of V-4Cr-Ti and laboratory (15-30 kg) heats of boron-doped V-4Cr-4Ti, V-8Cr-6Ti, V-5Ti, and V-3Ti-1Si alloys. Tensile specimens, divided into two groups, were irradiated in two different capsules under nominally similar conditions. The 500-kg heat (No. 832665) and the 100-kg heat (VX-8) of V-4Cr-4Ti irradiated in one of the subcapsules exhibited complete loss of work-hardening capability, which was manifested by very low uniform plastic strain. In contrast, the 100-kg heat of V-4Cr-4Ti irradiated in another subcapsule exhibited good tensile properties (uniform plastic strain 2.8-4.0%). A laboratory heat of V-3Ti-1Si irradiated in the latter subcapsule also exhibited good tensile properties. These results indicate that work-hardening capability at low irradiation temperatures varies significantly from heat to heat and is influenced by nominally small differences in irradiation conditions.

SDSS-II SUPERNOVA SURVEY: AN ANALYSIS OF THE LARGEST SAMPLE OF TYPE IA SUPERNOVAE AND CORRELATIONS WITH HOST-GALAXY SPECTRAL PROPERTIES

International Nuclear Information System (INIS)

Wolf, Rachel C.; Gupta, Ravi R.; Sako, Masao; Fischer, John A.; March, Marisa C.; Fischer, Johanna-Laina; D’Andrea, Chris B.; Smith, Mathew; Kessler, Rick; Scolnic, Daniel M.; Jha, Saurabh W.; Campbell, Heather; Nichol, Robert C.; Olmstead, Matthew D.; Richmond, Michael; Schneider, Donald P.

2016-01-01

Using the largest single-survey sample of Type Ia supernovae (SNe Ia) to date, we study the relationship between properties of SNe Ia and those of their host galaxies, focusing primarily on correlations with Hubble residuals (HRs). Our sample consists of 345 photometrically classified or spectroscopically confirmed SNe Ia discovered as part of the SDSS-II Supernova Survey (SDSS-SNS). This analysis utilizes host-galaxy spectroscopy obtained during the SDSS-I/II spectroscopic survey and from an ancillary program on the SDSS-III Baryon Oscillation Spectroscopic Survey that obtained spectra for nearly all host galaxies of SDSS-II SN candidates. In addition, we use photometric host-galaxy properties from the SDSS-SNS data release such as host stellar mass and star formation rate. We confirm the well-known relation between HR and host-galaxy mass and find a 3.6 σ significance of a nonzero linear slope. We also recover correlations between HR and host-galaxy gas-phase metallicity and specific star formation rate as they are reported in the literature. With our large data set, we examine correlations between HR and multiple host-galaxy properties simultaneously and find no evidence of a significant correlation. We also independently analyze our spectroscopically confirmed and photometrically classified SNe Ia and comment on the significance of similar combined data sets for future surveys.

Magnetic properties of Ruddlesden-Popper phases Sr3 -xYx(Fe1.25Ni0.75) O7 -δ : A combined experimental and theoretical investigation

Science.gov (United States)

Keshavarz, Samara; Kontos, Sofia; Wardecki, Dariusz; Kvashnin, Yaroslav O.; Pereiro, Manuel; Panda, Swarup K.; Sanyal, Biplab; Eriksson, Olle; Grins, Jekabs; Svensson, Gunnar; Gunnarsson, Klas; Svedlindh, Peter

2018-04-01

We present a comprehensive study of the magnetic properties of Sr3 -xYx(Fe1.25Ni0.75) O7 -δ (0 ≤x ≤0.75 ). Experimentally, the magnetic properties are investigated using superconducting quantum interference device (SQUID) magnetometry and neutron powder diffraction (NPD). This is complemented by a theoretical study based on density functional theory as well as the Heisenberg exchange parameters. Experimental results show an increase in the Néel temperature (TN) with an increase of Y concentrations and O occupancy. The NPD data reveal that all samples are antiferromagnetically ordered at low temperatures, which has been confirmed by our theoretical simulations for the selected samples. Our first-principles calculations suggest that the three-dimensional magnetic order is stabilized due to finite interlayer exchange couplings. The latter give rise to finite interlayer spin-spin correlations, which disappear above TN.

Theoretical Analysis of the Dynamic Properties of a 2-2 Cement-Based Piezoelectric Dual-Layer Stacked Sensor under Impact Load

Directory of Open Access Journals (Sweden)

Taotao Zhang

2017-05-01

Full Text Available Cement-based piezoelectric materials are widely used due to the fact that compared with common smart materials, they overcome the defects of structure-incompatibility and frequency inconsistency with a concrete structure. However, the present understanding of the mechanical behavior of cement-based piezoelectric smart materials under impact load is still limited. The dynamic characteristics under impact load are of importance, for example, for studying the anti-collision properties of engineering structures and aircraft takeoff-landing safety. Therefore, in this paper, an analytical model was proposed to investigate the dynamic properties of a 2-2 cement-based piezoelectric dual-layer stacked sensor under impact load based on the piezoelectric effect. Theoretical solutions are obtained by utilizing the variable separation and Duhamel integral method. To simulate the impact load and verify the theory, three types of loads, including atransient step load, isosceles triangle load and haversine wave load, are considered and the comparisons between the theoretical results, Li’s results and numerical results are presented by using the control variate method and good agreement is found. Furthermore, the influences of several parameters were discussed and other conclusions about this sensor are also given. This should prove very helpful for the design and optimization of the 2-2 cement-based piezoelectric dual-layer stacked sensor in engineering.

Atomic-Scale Visualization of Quasiparticle Interference on a Type-II Weyl Semimetal Surface.

Science.gov (United States)

Zheng, Hao; Bian, Guang; Chang, Guoqing; Lu, Hong; Xu, Su-Yang; Wang, Guangqiang; Chang, Tay-Rong; Zhang, Songtian; Belopolski, Ilya; Alidoust, Nasser; Sanchez, Daniel S; Song, Fengqi; Jeng, Horng-Tay; Yao, Nan; Bansil, Arun; Jia, Shuang; Lin, Hsin; Hasan, M Zahid

2016-12-23

We combine quasiparticle interference simulation (theory) and atomic resolution scanning tunneling spectromicroscopy (experiment) to visualize the interference patterns on a type-II Weyl semimetal Mo_{x}W_{1-x}Te_{2} for the first time. Our simulation based on first-principles band topology theoretically reveals the surface electron scattering behavior. We identify the topological Fermi arc states and reveal the scattering properties of the surface states in Mo_{0.66}W_{0.34}Te_{2}. In addition, our result reveals an experimental signature of the topology via the interconnectivity of bulk and surface states, which is essential for understanding the unusual nature of this material.

Synthesis and luminescent properties of novel Cu (II), Zn (II ...

Indian Academy of Sciences (India)

Administrator

solid state respectively, and the maximum wavelengths of the polymeric complexes 2 and 3 are red ... properties of inorganic and organic small molecule ... good electro- and photo-active properties. ... solution was poured over 600 mL of ice water and ... Extraction with ..... atom and carbon atom in the phenanthroline and.

Theoretical study on the molecular structure and vibrational properties, NBO and HOMO-LUMO analysis of the POX3 (X = F, Cl, Br, I) series of molecules

Science.gov (United States)

Galván, Jorge E.; Gil, Diego M.; Lanús, Hernán E.; Altabef, Aida Ben

2015-02-01

The fourth member of the series of compounds of the type POX3 with X = I was synthesized and characterized by infrared spectroscopy. The geometrical parameters and vibrational properties of POX3 (X = F, Cl, Br, I) molecules were investigated theoretically by means DFT and ab initio methods. Available geometrical and vibrational data were used together with theoretical calculations in order to obtain a set of scaled force constants. The observed trends in geometrical parameters are analyzed and compared with those obtained in a previous work for the VOX3 (X = F, Cl, Br, I) series of compounds. NBO analysis was performed in order to know the hyper-conjugative interactions that favor one structure over another. The molecular properties such as ionization potential, electron affinity, electronegativity, chemical potential, chemical hardness, softness and global electrophilicity index have been deduced from HOMO-LUMO analysis.

HOLIMO II: a digital holographic instrument for ground-based in situ observations of microphysical properties of mixed-phase clouds

Science.gov (United States)

Henneberger, J.; Fugal, J. P.; Stetzer, O.; Lohmann, U.

2013-11-01

Measurements of the microphysical properties of mixed-phase clouds with high spatial resolution are important to understand the processes inside these clouds. This work describes the design and characterization of the newly developed ground-based field instrument HOLIMO II (HOLographic Imager for Microscopic Objects II). HOLIMO II uses digital in-line holography to in situ image cloud particles in a well-defined sample volume. By an automated algorithm, two-dimensional images of single cloud particles between 6 and 250 μm in diameter are obtained and the size spectrum, the concentration and water content of clouds are calculated. By testing the sizing algorithm with monosized beads a systematic overestimation near the resolution limit was found, which has been used to correct the measurements. Field measurements from the high altitude research station Jungfraujoch, Switzerland, are presented. The measured number size distributions are in good agreement with parallel measurements by a fog monitor (FM-100, DMT, Boulder USA). The field data shows that HOLIMO II is capable of measuring the number size distribution with a high spatial resolution and determines ice crystal shape, thus providing a method of quantifying variations in microphysical properties. A case study over a period of 8 h has been analyzed, exploring the transition from a liquid to a mixed-phase cloud, which is the longest observation of a cloud with a holographic device. During the measurement period, the cloud does not completely glaciate, contradicting earlier assumptions of the dominance of the Wegener-Bergeron-Findeisen (WBF) process.

HOLIMO II: a digital holographic instrument for ground-based in-situ observations of microphysical properties of mixed-phase clouds

Science.gov (United States)

Henneberger, J.; Fugal, J. P.; Stetzer, O.; Lohmann, U.

2013-05-01

Measurements of the microphysical properties of mixed-phase clouds with high spatial resolution are important to understand the processes inside these clouds. This work describes the design and characterization of the newly developed ground-based field instrument HOLIMO II (HOLographic Imager for Microscopic Objects II). HOLIMO II uses digital in-line holography to in-situ image cloud particles in a well defined sample volume. By an automated algorithm, two-dimensional images of single cloud particles between 6 and 250 μm in diameter are obtained and the size spectrum, the concentration and water content of clouds are calculated. By testing the sizing algorithm with monosized beads a systematic overestimation near the resolution limit was found, which has been used to correct the measurements. Field measurements from the high altitude research station Jungfraujoch, Switzerland, are presented. The measured number size distributions are in good agreement with parallel measurements by a fog monitor (FM-100, DMT, Boulder USA). The field data shows that HOLIMO II is capable of measuring the number size distribution with a high spatial resolution and determines ice crystal shape, thus providing a method of quantifying variations in microphysical properties. A case study over a period of 8 h has been analyzed, exploring the transition from a liquid to a mixed-phase cloud, which is the longest observation of a cloud with a holographic device. During the measurement period, the cloud does not completely glaciate, contradicting earlier assumptions of the dominance of the Wegener-Bergeron-Findeisen (WBF) process.

Theoretical Investigation of Bismuth-Based Semiconductors for Photocatalytic Applications

KAUST Repository

Laradhi, Shaikhah

2017-11-01

Converting solar energy to clean fuel has gained remarkable attention as an emerged renewable energy resource but optimum efficiency in photocatalytic applications has not yet been reached. One of the dominant factors is designing efficient photocatalytic semiconductors. The research reveals a theoretical investigation of optoelectronic properties of bismuth-based metal oxide and oxysulfide semiconductors using highly accurate first-principles quantum method based on density functional theory along with the range-separated hybrid HSE06 exchange-correlation functional. First, bismuth titanate compounds including Bi12TiO20, Bi4Ti3O12, and Bi2Ti2O7 were studied in a combined experimental and theoretical approach to prove its photocatalytic activity under UV light. They have unique bismuth layered structure, tunable electronic properties, high dielectric constant and low electron and effective masses in one crystallographic direction allowing for good charge separation and carrier diffusion properties. The accuracy of the investigation was determined by the good agreement between experimental and theoretical values. Next, BiVO4 with the highest efficiency for oxygen evolution was investigated. A discrepancy between the experimental and theoretical bandgap was reported and inspired a systematic study of all intrinsic defects of the material and the corresponding effect on the optical and transport properties. A candidate defective structure was proposed for an efficient photocatalytic performance. To overcome the carrier transport limitation, a mild hydrogen treatment was also introduced. Carrier lifetime was enhanced due to a significant reduction of trap-assisted recombination, either via passivation of deep trap states or reduction of trap state density. Finally, an accurate theoretical approach to design a new family of semiconductors with enhanced optoelectronic properties for water splitting was proposed. We simulated the solid solutions Bi1−xRExCuOS (RE = Y, La

Pharmacokinetic interplay of phase II metabolism and transport: a theoretical study.

Science.gov (United States)

Wu, Baojian

2012-01-01

Understanding of the interdependence of cytochrome P450 enzymes and P-glycoprotein in disposition of drugs (also termed "transport-metabolism interplay") has been significantly advanced in recent years. However, whether such "interplay" exists between phase II metabolic enzymes and efflux transporters remains largely unknown. The objective of this article is to explore the role of efflux transporters (acting on the phase II metabolites) in disposition of the parent drug in Caco-2 cells, liver, and intestine via simulations utilizing a catenary model (for Caco-2 system) and physiologically based pharmacokinetic (PBPK) models (for the liver and intestine). In all three models, "transport-metabolism interplay" (i.e., inhibition of metabolite efflux decreases the metabolism) can be observed only when futile recycling (or deconjugation) occurred. Futile recycling appeared to bridge the two processes (i.e., metabolite formation and excretion) and enable the interplay thereof. Without futile recycling, metabolite formation was independent on its downstream process excretion, thus impact of metabolite excretion on its formation was impossible. Moreover, in liver PBPK model with futile recycling, impact of biliary metabolite excretion on the exposure of parent drug [(systemic (reservoir) area under the concentration-time curve (AUC(R1))] was limited; a complete inhibition of efflux resulted in AUC(R1) increases of less than 1-fold only. In intestine PBPK model with futile recycling, even though a complete inhibition of efflux could result in large elevations (e.g., 3.5-6.0-fold) in AUC(R1), an incomplete inhibition of efflux (e.g., with a residual activity of ≥ 20% metabolic clearance) saw negligible increases (interplay between phase II enzymes and efflux transporters. Those studying such "interplay" are encouraged to adequately consider potential consequences of inhibition of efflux transporters in humans. Copyright © 2011 Wiley-Liss, Inc.

Hydrophilic olive cake extracts: Characterization by physicochemical properties and Cu(II) complexation

International Nuclear Information System (INIS)

Kolokassidou, K.; Szymczak, W.; Wolf, M.; Obermeier, C.; Buckau, G.; Pashalidis, I.

2009-01-01

Disposed olive cake generates hydrophilic components that can be mobilized in the aquatic environment. This paper deals with the characterization of such components, isolated by alkaline extraction. It is shown that these substances possess properties very much resembling humic acid, including a substantial inventory of proton exchanging groups. Extraction and purification of the hydrophilic components from the disposed olive cake was performed by the standard approach for isolation of humic acids from solid sources, i.e. alternating alkaline dissolution and acid flocculation, leaving the purified extract in the protonated form. The purified sample was characterized by Inductively Coupled Plasma Optical Emission Spectrometry (ICP-OES), Fourier Transform Infra Red Spectroscopy (FTIR), UV-vis, Time-of-Flight Secondary Ion Mass Spectrometry (TOF-SIMS) and Asymmetrical Flow Field-Flow Fractionation (AFFFF). The complex formation properties were investigated by potentiometry using Cu(II) ion selective electrode under atmospheric conditions at I = 0.1 M NaClO 4 (aqueous solution) and pH 6. The formation constant for the CuHA complex is found to be log β = 5.3 ± 0.4 which is close to the corresponding value (log β = 5.2 ± 0.4) obtained from similar investigations with the commercially available Aldrich humic acid (this study) and corresponding published values for various humic acids. Both, structural properties and complex formation data show that the olive cake extract has considerable similarities with humic acids from different sources, pointing towards potential similarities in environmental behavior and impact.

Theoretical Physics. Lectures presented at the Seminar on Theoretical Physics

Energy Technology Data Exchange (ETDEWEB)

NONE

1963-01-15

The seminar on Theoretical Physics was held in Trieste, Italy, from 16 July to 25 of August 1962 and was organized by the International Atomic Energy Agency. The published proceedings of the lectures consist of five books. Book I is concerned with quantum field theory in its axiomatic as well as lagrangian formulations. Part 1 is a survey by Wightman of the recent achievements of the axiomatic approach followed by an account from Wigner of some of the less known representations of the Lorentz Group (continuous spin and imaginary mass representations) which may possibly acquire relevance in connection with theories of Regge poles. Part two of Book I consists of Schwinger’s lectures on the structure of Gauge Theories of Vector Particles and an account of his recent ideas about gauge invariance and its connection with mass. Book II is devoted to the symmetry properties of elementary particles with an experimental review by Capps and a survey of the formalism of Lie groups by Salam. A number of contributions by Gatto, Sakurai and others specialize to particular Lie groups, exploring the possibility of testing which, if any, of the higher symmetries are in fact realized in nature. Book III is concerned with complex angular momenta and Mandelstam representation, with major lecture courses from Regge, Fubini, Mandelstam and Froissart. A shorter Book IV surveys some recent dynamical investigations of πN and NN Systems as well as compound models of elementary particles (Thirring). The concluding part of this volume (Book V) is different in spirit from the rest. Its concern is with the emerging topic of very high energies, with a survey of strong interactions from Hayakawa, of electromagnetic interactions from Ericsson and others and of weak interactions at very high energies from Pais.

Theoretical Physics. Lectures presented at the Seminar on Theoretical Physics

International Nuclear Information System (INIS)

1963-01-01

The seminar on Theoretical Physics was held in Trieste, Italy, from 16 July to 25 of August 1962 and was organized by the International Atomic Energy Agency. The published proceedings of the lectures consist of five books. Book I is concerned with quantum field theory in its axiomatic as well as lagrangian formulations. Part 1 is a survey by Wightman of the recent achievements of the axiomatic approach followed by an account from Wigner of some of the less known representations of the Lorentz Group (continuous spin and imaginary mass representations) which may possibly acquire relevance in connection with theories of Regge poles. Part two of Book I consists of Schwinger’s lectures on the structure of Gauge Theories of Vector Particles and an account of his recent ideas about gauge invariance and its connection with mass. Book II is devoted to the symmetry properties of elementary particles with an experimental review by Capps and a survey of the formalism of Lie groups by Salam. A number of contributions by Gatto, Sakurai and others specialize to particular Lie groups, exploring the possibility of testing which, if any, of the higher symmetries are in fact realized in nature. Book III is concerned with complex angular momenta and Mandelstam representation, with major lecture courses from Regge, Fubini, Mandelstam and Froissart. A shorter Book IV surveys some recent dynamical investigations of πN and NN Systems as well as compound models of elementary particles (Thirring). The concluding part of this volume (Book V) is different in spirit from the rest. Its concern is with the emerging topic of very high energies, with a survey of strong interactions from Hayakawa, of electromagnetic interactions from Ericsson and others and of weak interactions at very high energies from Pais.

Competitive adsorption of Pb(II), Cu(II), and Zn(II) ions onto hydroxyapatite-biochar nanocomposite in aqueous solutions

Science.gov (United States)

Wang, Yu-Ying; Liu, Yu-Xue; Lu, Hao-Hao; Yang, Rui-Qin; Yang, Sheng-Mao

2018-05-01

A hydroxyapatite-biochar nanocomposite (HAP-BC) was successfully fabricated and its physicochemical properties characterized. The analyses showed that HAP nanoparticles were successfully loaded on the biochar surface. The adsorption of Pb(II), Cu(II), and Zn(II) by HAP-BC was systematically studied in single and ternary metal systems. The results demonstrated that pH affects the adsorption of heavy metals onto HAP-BC. Regarding the adsorption kinetics, the pseudo-second-order model showed the best fit for all three heavy metal ions on HAP-BC. In both single and ternary metal ion systems, the adsorption isotherm of Pb(II) by HAP-BC followed Langmuir model, while those of Cu(II) and Zn(II) fitted well with Freundlich model. The maximum adsorption capacity for each tested metal by HAP-BC was higher than that of pristine rice straw biochar (especially for Pb(II)) or those of other reported adsorbents. Therefore, HAP-BC could explore as a new material for future application in heavy metal removal.

Syntheses, structures, and properties of imidazolate-bridged Cu(II)-Cu(II) and Cu(II)-Zn(II) dinuclear complexes of a single macrocyclic ligand with two hydroxyethyl pendants.

Science.gov (United States)

Li, Dongfeng; Li, Shuan; Yang, Dexi; Yu, Jiuhong; Huang, Jin; Li, Yizhi; Tang, Wenxia

2003-09-22

The imidazolate-bridged homodinuclear Cu(II)-Cu(II) complex, [(CuimCu)L]ClO(4).0.5H(2)O (1), and heterodinuclear Cu(II)-Zn(II) complex, [(CuimZnL(-)(2H))(CuimZnL(-)(H))](ClO(4))(3) (2), of a single macrocyclic ligand with two hydroxyethyl pendants, L (L = 3,6,9,16,19,22-hexaaza-6,19-bis(2-hydroxyethyl)tricyclo[22,2,2,2(11,14)]triaconta-1,11,13,24,27,29-hexaene), have been synthesized as possible models for copper-zinc superoxide dismutase (Cu(2),Zn(2)-SOD). Their crystal structures analyzed by X-ray diffraction methods have shown that the structures of the two complexes are markedly different. Complex 1 crystallizes in the orthorhombic system, containing an imidazolate-bridged dicopper(II) [Cu-im-Cu](3+) core, in which the two copper(II) ions are pentacoordinated by virtue of an N4O environment with a Cu.Cu distance of 5.999(2) A, adopting the geometry of distorted trigonal bipyramid and tetragonal pyramid, respectively. Complex 2 crystallizes in the triclinic system, containing two similar Cu-im-Zn cores in the asymmetric unit, in which both the Cu(II) and Zn(II) ions are pentacoordinated in a distorted trigonal bipyramid geometry, with the Cu.Zn distance of 5.950(1)/5.939(1) A, respectively. Interestingly, the macrocyclic ligand with two arms possesses a chairlike (anti) conformation in complex 1, but a boatlike (syn) conformation in complex 2. Magnetic measurements and ESR spectroscopy of complex 1 have revealed the presence of an antiferromagnetic exchange interaction between the two Cu(II) ions. The ESR spectrum of the Cu(II)-Zn(II) heterodinuclear complex 2 displayed a typical signal for mononuclear trigonal bipyramidal Cu(II) complexes. From pH-dependent ESR and electronic spectroscopic studies, the imidazolate bridges in the two complexes have been found to be stable over broad pH ranges. The cyclic voltammograms of the two complexes have been investigated. Both of the two complexes can catalyze the dismutation of superoxide and show rather high activity.

Theoretical NMR spectroscopy of N-heterocyclic carbenes and their metal complexes

KAUST Repository

Falivene, Laura; Cavallo, Luigi

2016-01-01

Recent theoretical analysis of the NMR properties of free N-heterocyclic carbenes (NHC) and Metal-NHC complexes has complemented experiments, allowing the establishment of structure/property relationships and the rationalization of otherwise

Synthesis, crystal structures and luminescent properties of zinc(II) metal–organic frameworks constructed from terpyridyl derivative ligand

International Nuclear Information System (INIS)

Yang, Xiao-Le; Shangguan, Yi-Qing; Hu, Huai-Ming; Xu, Bing; Wang, Bao-Cheng; Xie, Juan; Yuan, Fei; Yang, Meng-Lin; Dong, Fa-Xin; Xue, Gang-Lin

2014-01-01

Five zinc(II) metal–organic frameworks, [Zn 3 (344-pytpy) 2 Cl 6 ] n ·n(H 2 O) (1), [Zn(344-pytpy)(ox)] n (2), [Zn 2 (344-pytpy)(bdc) 2 ] n ·1.5n(H 2 O) (3), [Zn 2 (344-pytpy) 2 (sfdb) 2 ] n ·1.5n(H 2 O) (4) and [Zn 3 (344-pytpy) 2 (btc) 2 ] n ·2n(H 2 O) (5), (344-pytpy=4′-(3-pyridyl)-4,2′:6′,4″-terpyridine, H 2 ox=oxalic acid, H 2 bdc=1,4-benzenedi-carboxylic acid, H 2 sfdb=4,4′-sulfonyldibenzoic acid and H 3 btc=1,3,5-benzene-tricarboxylic acid) have been prepared by hydrothermal reactions. Compound 1 is a 1D chain structure, in which 344-pytpy ligand links three Zn II centers through three of terminal N-donors. Compound 2 is a 4-connected 3D framework with the dia topological net and the Schläfli symbol of 6 6 . Compound 3 displays a unusual 3-fold interpenetrating 3D coordination network which exhibits a new intriguing (3,3,4)-connected topological net with the Schläfli symbol of (4.8 2 )(4.8 5 )(8 3 ). Compound 4 features a two-fold interpenetrating 4-connected 2D framework with the sql topological net and the Schläfli symbol of (4 4 .6 2 ). Compound 5 is a new self-interpenetrating (3,3,4,4)-connected topological net with the Schläfli symbol of (6.8 2 ) 2 (6 2 .8 2 .10.12)(6 2 .8 3 .10) 2 (6 2 .8) 2 . The luminescence properties of 1–5 have been investigated by emission spectra and they possess great thermal stabilities which can be stable up to around 400 °C. - Graphical abstract: Five new Zn(II) metal–organic frameworks based on dicarboxylate and terpyridyl derivative ligands have been synthesized by hydrothermal reactions, giving networks from 1D to 3D structures. The thermal stability and luminescent property have been investigated. - Highlights: • Five zinc(II) metal–organic frameworks have been prepared under hydrothermal conditions. • Their crystal and topological structures have been investigated. • The luminescent properties have been investigated. • They possess great thermal stabilities which can be stable up to

High-pressure structural and elastic properties of Tl₂O₃

Energy Technology Data Exchange (ETDEWEB)

Gomis, O., E-mail: osgohi@fis.upv.es; Vilaplana, R. [Centro de Tecnologías Físicas, MALTA Consolider Team, Universitat Politècnica de València, 46022 València (Spain); Santamaría-Pérez, D. [Departamento de Física Aplicada-ICMUV, MALTA Consolider Team, Universidad de Valencia, Edificio de Investigación, C/Dr. Moliner 50, 46100 Burjassot (Spain); Earth Sciences Department, University College London, Gower Street, WC1E 6BT London (United Kingdom); Ruiz-Fuertes, J. [Departamento de Física Aplicada-ICMUV, MALTA Consolider Team, Universidad de Valencia, Edificio de Investigación, C/Dr. Moliner 50, 46100 Burjassot (Spain); Geowissenschaften, Goethe-Universität, Altenhöferallee 1, 60438 Frankfurt am Main (Germany); Sans, J. A.; Manjón, F. J.; Mollar, M. [Instituto de Diseño para la Fabricación y Producción Automatizada, MALTA Consolider Team, Universitat Politècnica de València, 46022 València (Spain); and others

2014-10-07

The structural properties of Thallium (III) oxide (Tl₂O₃) have been studied both experimentally and theoretically under compression at room temperature. X-ray powder diffraction measurements up to 37.7 GPa have been complemented with ab initio total-energy calculations. The equation of state of Tl₂O₃ has been determined and compared to related compounds. It has been found experimentally that Tl₂O₃ remains in its initial cubic bixbyite-type structure up to 22.0 GPa. At this pressure, the onset of amorphization is observed, being the sample fully amorphous at 25.2 GPa. The sample retains the amorphous state after pressure release. To understand the pressure-induced amorphization process, we have studied theoretically the possible high-pressure phases of Tl₂O₃. Although a phase transition is theoretically predicted at 5.8 GPa to the orthorhombic Rh₂O₂-II-type structure and at 24.2 GPa to the orthorhombic α-Gd₂S₃-type structure, neither of these phases were observed experimentally, probably due to the hindrance of the pressure-driven phase transitions at room temperature. The theoretical study of the elastic behavior of the cubic bixbyite-type structure at high-pressure shows that amorphization above 22 GPa at room temperature might be caused by the mechanical instability of the cubic bixbyite-type structure which is theoretically predicted above 23.5 GPa.

New fluorescent azo-Schiff base Cu(II) and Zn(II) metal chelates; spectral, structural, electrochemical, photoluminescence and computational studies

Science.gov (United States)

Purtas, Fatih; Sayin, Koray; Ceyhan, Gokhan; Kose, Muhammet; Kurtoglu, Mukerrem

2017-06-01

A new Schiff base containing azo chromophore group obtained by condensation of 2-hydroxy-4-[(E)-phenyldiazenyl]benzaldehyde with 3,4-dimethylaniline (HL) are used for the syntheses of new copper(II) and zinc(II) chelates, [Cu(L)2], and [Zn(L)2], and characterized by physico-chemical and spectroscopic methods such as 1H and 13C NMR, IR, UV.-Vis. and elemental analyses. The solid state structure of the ligand was characterized by single crystal X-ray diffraction study. X-ray diffraction data was then used to calculate the harmonic oscillator model of aromaticity (HOMA) indexes for the rings so as to investigate of enol-imine and keto-amine tautomeric forms in the solid state. The phenol ring C10-C15 shows a considerable deviation from the aromaticity with HOMA value of 0.837 suggesting the shift towards the keto-amine tautomeric form in the solid state. The analytical data show that the metal to ligand ratio in the chelates was found to be 1:2. Theoretical calculations of the possible isomers of the ligand and two metal complexes are performed by using B3LYP method. Electrochemical and photoluminescence properties of the synthesized azo-Schiff bases were also investigated.

Thiocyanate cadmium(II) complexes of 2,4,6-tri(2-pyridyl)-1,3,5-triazine – Synthesis, structure and luminescence properties

International Nuclear Information System (INIS)

Nawrot, I.; Machura, B.; Kruszynski, R.

2014-01-01

Two new thiocyanate cadmium(II) complexes of 2,4,6-tri(2-pyridyl)-1,3,5-triazine were synthesized and characterized. The resulted complexes [Cd(SCN)(NO 3 )(tptz)(H 2 O)] (1) and [Cd(SCN) 2 (tptz)(MeOH)] (2) were studied by IR, UV–vis spectroscopy and single crystal X-ray analysis. The luminescent properties of 1 and 2 were studied in solution and solid state and compared with the free ligand. To get detailed insight into the electronic structure and spectroscopic properties of [Cd(SCN)(NO 3 )(tptz)(H 2 O)] and [Cd(SCN) 2 (tptz)(MeOH)], the density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were performed. - Highlights: • Two novel thiocyanate cadmium(II) compounds of 2,4,6-tri(2-pyridyl)-1,3,5-triazine were synthesized. • The compounds were identified by IR, UV–vis spectroscopy and X-ray analysis. • The fluorescence properties of the complexes were examined and compared with the free ligand. • The electronic spectra were investigated at the TD-DFT level employing B3LYP/LANL2DZ

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.

The dust, nebular emission, and dependence on QSO radio properties of the associated Mg II absorption line systems

International Nuclear Information System (INIS)

Khare, Pushpa; Daniel, Vanden Berk; Rahmani, Hadi; York, Donald G.

2014-01-01

We studied dust reddening and [O II] emission in 1730 Mg II associated absorption systems (AAS; relative velocity with respect to QSOs, ≤3000 km s –1 ; in units of velocity of light, β, ≤0.01) with 0.4 ≤z abs ≤ 2 in the Sloan Digital Sky Survey DR7, focusing on their dependence on the radio and other QSO properties. We used control samples, several with matching radio properties, to show that (1) AAS in radio-detected (RD) QSOs cause 2.6 ± 0.2 times higher dust extinction than those in radio-undetected (RUD) ones, which in turn cause 2.9 ± 0.7 times the dust extinction in the intervening systems; (2) AAS in core-dominated QSOs cause 2.0 ± 0.1 times higher dust extinction than those in lobe-dominated QSOs; (3) the occurrence of AAS is 2.1 ± 0.2 times more likely in RD QSOs than in RUD QSOs and 1.8 ± 0.1 time more likely in QSOs having black holes with masses larger than 1.23 × 10 9 M ☉ than in those with lower-mass black holes; and (4) there is excess flux in [O II]λ3727 emission in the composite spectra of the AAS samples compared with those of the control samples, which is at the emission redshift. The presence of AAS enhances the O II emission from the active galactic nucleus and/or the host galaxy. This excess is similar for both RD and RUD samples and is 2.5 ± 0.4 times higher in lobe-dominated samples than in core-dominated samples. The excess depends on the black hole mass and Eddington ratio. All these point to the intrinsic nature of the AAS except for the systems with z abs > z em , which could be infalling galaxies.

αII-spectrin and βII-spectrin do not affect TGFβ1-induced myofibroblast differentiation.

Science.gov (United States)

Piersma, Bram; Wouters, Olaf Y; Bank, Ruud A

2018-05-03

Mechanosensing of fibroblasts plays a key role in the development of fibrosis. So far, no effective treatments are available to treat this devastating disorder. Spectrins regulate cell morphology and are potential mechanosensors in a variety of non-erythroid cells, but little is known about the role of spectrins in fibroblasts. We investigate whether αII- and βII-spectrin are required for the phenotypic properties of adult human dermal (myo)fibroblasts. Knockdown of αII- or βII-spectrin in fibroblasts did not affect cell adhesion, cell size and YAP nuclear/cytosolic localization. We further investigated whether αII- and βII-spectrin play a role in the phenotypical switch from fibroblasts to myofibroblasts under the influence of the pro-fibrotic cytokine TGFβ1. Knockdown of spectrins did not affect myofibroblast formation, nor did we observe changes in the organization of αSMA stress fibers. Focal adhesion assembly was unaffected by spectrin deficiency, as was collagen type I mRNA expression and protein deposition. Wound closure was unaffected as well, showing that important functional properties of myofibroblasts are unchanged without αII- or βII-spectrin. In fact, fibroblasts stimulated with TGFβ1 demonstrated significantly lower endogenous mRNA levels of αII- and βII-spectrin. Taken together, despite the diverse roles of spectrins in a variety of other cells, αII- and βII-spectrin do not regulate cell adhesion, cell size and YAP localization in human dermal fibroblasts and are not required for the dermal myofibroblast phenotypical switch.

A novel zinc(II) metal–organic framework with a diamond-like structure: synthesis, study of thermal robustness and gas adsorption properties

Czech Academy of Sciences Publication Activity Database

Almáši, M.; Zeleňák, V.; Zukal, Arnošt; Kuchár, J.; Čejka, Jiří

2016-01-01

Roč. 45, č. 3 (2016), s. 1233-1242 ISSN 1477-9226 R&D Projects: GA ČR GA14-07101S Institutional support: RVO:61388955 Keywords : synthesis * gas adsorption properties * physical chemistry Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.029, year: 2016

Syntheses, spectroscopic and thermal analyses of cyanide bridged heteronuclear polymeric complexes: [M(L)2Ni(CN)4]n (Ldbnd N-methylethylenediamine or N-ethylethylenediamine; Mdbnd Ni(II), Cu(II), Zn(II) or Cd(II))

Science.gov (United States)

Karaağaç, Dursun; Kürkçüoğlu, Güneş Süheyla

2016-02-01

Polymeric tetracyanonickelate(II) complexes of the type [M(L)2Ni(CN)4]n (Ldbnd N-methylethylenediamine (men) or N-ethylethylenediamine (neen); Mdbnd Ni(II), Cu(II), Zn(II) or Cd(II)) have been prepared and characterized by FT-IR, Raman spectroscopy, thermal and elemental analysis techniques. Additionally, FT-IR and Raman spectral analyses of men and neen have experimentally and theoretically investigated in the range of 4000-250 cm-1. The corresponding vibration assignments of men and neen are performed by using B3LYP density functional theory (DFT) method together with 6-31 G(d) basis set. The spectral features of the complexes suggest that the coordination environment of the M(II) ions are surrounded by the two symmetry related men and neen ligands and the two symmetry related N atom of cyanide groups, whereas the Ni(II) atoms are coordinated with a square-planar to four C atoms of the cyanide groups. Polymeric structures of the complexes consist of one dimensional alternative chains of [M(L)2]2+ and [Ni(CN)4]2- moieties. The thermal decompositions in the temperature range 30-700 °C of the complexes were investigated in the static air atmosphere.

Pt(II) and Pd(II) complexes with ibuprofen hydrazide: Characterization, theoretical calculations, antibacterial and antitumor assays and studies of interaction with CT-DNA

Science.gov (United States)

Manzano, Carlos M.; Bergamini, Fernando R. G.; Lustri, Wilton R.; Ruiz, Ana Lúcia T. G.; de Oliveira, Ellen C. S.; Ribeiro, Marcos A.; Formiga, André L. B.; Corbi, Pedro P.

2018-02-01

Palladium(II) and platinum(II) complexes with a hydrazide derivative of ibuprofen (named HIB) were synthesized and characterized by chemical and spectroscopic methods. Elemental and thermogravimetric analyses, as well as ESI-QTOF-MS studies for both complexes, confirmed a 1:2:2 metal/HIB/Cl- molar ratio. The crystal structure of the palladium(II) complex was solved by single crystal X-ray diffractometric analysis, which permitted identifying the coordination formula [PdCl2(HIB)2]. Crystallographic studies also indicate coordination of HIB to the metal by the NH2 group. Nuclear magnetic resonance and infrared spectroscopies reinforced the coordination observed in the crystal structure and suggested that the platinum(II) complex presents similar coordination modes and structure when compared with the Pd(II) complex. The complexes had their structures optimized with the aid of DFT methods. In vitro antiproliferative assays showed that the [PdCl2(HIB)2] complex is active over ovarian cancer cell line OVCAR-03, while biophysical studies indicated its capacity to interact with CT-DNA. The complexes were inactive over Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa bacterial strains.

A Systems-Theoretical Generalization of Non-Local Correlations

Science.gov (United States)

von Stillfried, Nikolaus

Non-local correlations between quantum events are not due to a causal interaction in the sense of one being the cause for the other. In principle, the correlated events can thus occur simultaneously. Generalized Quantum Theory (GQT) formalizes the idea that non-local phenomena are not exclusive to quantum mechanics, e.g. due to some specific properties of (sub)atomic particles, but that they instead arise as a consequence of the way such particles are arranged into systems. Non-local phenomena should hence occur in any system which fulfils the necessary systems-theoretical parameters. The two most important parameters with respect to non-local correlations seem to be a conserved global property of the system as a whole and sufficient degrees of freedom of the corresponding property of its subsystems. Both factors place severe limitations on experimental observability of the phenomena, especially in terms of replicability. It has been suggested that reported phenomena of a so-called synchronistic, parapsychological or paranormal kind could be understood as instances of systems-inherent non-local correlations. From a systems-theoretical perspective, their phenomenology (including the favorable conditions for their occurrence and their lack of replicability) displays substantial similarities to non-local correlations in quantum systems and matches well with systems-theoretical parameters, thus providing circumstantial evidence for this hypothesis.

NSLS-II Preliminary Design Report

International Nuclear Information System (INIS)

Dierker, S.

2007-01-01

Following the CD0 approval of the National Synchrotron Light Source II (NSLS-II) during August 2005, Brookhaven National Laboratory prepared a conceptual design for a worldclass user facility for scientific research using synchrotron radiation. DOE SC review of the preliminary baseline in December 2006 led to the subsequent CD1 approval (approval of alternative selection and cost range). This report is the documentation of the preliminary design work for the NSLS-II facility. The preliminary design of the Accelerator Systems (Part 1) was developed mostly based of the Conceptual Design Report, except for the Booster design, which was changed from in-storage-ring tunnel configuration to in external- tunnel configuration. The design of beamlines (Part 2) is based on designs developed by engineering firms in accordance with the specification provided by the Project. The conventional facility design (Part 3) is the Title 1 preliminary design by the AE firm that met the NSLS-II requirements. Last and very important, Part 4 documents the ES and H design and considerations related to this preliminary design. The NSLS-II performance goals are motivated by the recognition that major advances in many important technology problems will require scientific breakthroughs in developing new materials with advanced properties. Achieving this will require the development of new tools that will enable the characterization of the atomic and electronic structure, chemical composition, and magnetic properties of materials, at nanoscale resolution. These tools must be nondestructive, to image and characterize buried structures and interfaces, and they must operate in a wide range of temperatures and harsh environments. The NSLS-II facility will provide ultra high brightness and flux and exceptional beam stability. It will also provide advanced insertion devices, optics, detectors, and robotics, and a suite of scientific instruments designed to maximize the scientific output of the

NSLS-II Preliminary Design Report

Energy Technology Data Exchange (ETDEWEB)

Dierker, S.

2007-11-01

Following the CD0 approval of the National Synchrotron Light Source II (NSLS-II) during August 2005, Brookhaven National Laboratory prepared a conceptual design for a worldclass user facility for scientific research using synchrotron radiation. DOE SC review of the preliminary baseline in December 2006 led to the subsequent CD1 approval (approval of alternative selection and cost range). This report is the documentation of the preliminary design work for the NSLS-II facility. The preliminary design of the Accelerator Systems (Part 1) was developed mostly based of the Conceptual Design Report, except for the Booster design, which was changed from in-storage-ring tunnel configuration to in external- tunnel configuration. The design of beamlines (Part 2) is based on designs developed by engineering firms in accordance with the specification provided by the Project. The conventional facility design (Part 3) is the Title 1 preliminary design by the AE firm that met the NSLS-II requirements. Last and very important, Part 4 documents the ES&H design and considerations related to this preliminary design. The NSLS-II performance goals are motivated by the recognition that major advances in many important technology problems will require scientific breakthroughs in developing new materials with advanced properties. Achieving this will require the development of new tools that will enable the characterization of the atomic and electronic structure, chemical composition, and magnetic properties of materials, at nanoscale resolution. These tools must be nondestructive, to image and characterize buried structures and interfaces, and they must operate in a wide range of temperatures and harsh environments. The NSLS-II facility will provide ultra high brightness and flux and exceptional beam stability. It will also provide advanced insertion devices, optics, detectors, and robotics, and a suite of scientific instruments designed to maximize the scientific output of the facility

Beryllium(II), manganese(II) and uranyl(VI)-salicylamide complexes

Energy Technology Data Exchange (ETDEWEB)

Maurya, P L; Agarwala, B V; Dey, A K [Allahabad Univ. (India)

1977-01-01

The preparation, composition, general properties and i.r. absorption spectra of the solid chelates formed by salicylamide with beryllium(II), manganese(II) and uranyl(VI) are described. The complexes have been synthesized by refluxing a mixture of ethanolic solutions of the reactants (metal:ligand :: 1:2) for several hours in the presence of alkali. Attempts to isolate the complexes by the interaction of ethanolic solutions of the metal salts and the ligand in the absence of alkali did not succeed.

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...

A theoretical model of multielectrode DBR lasers

DEFF Research Database (Denmark)

Pan, Xing; Olesen, Henning; Tromborg, Bjarne

1988-01-01

A theoretical model for two- and three-section tunable distributed Bragg reflector (DBR) lasers is presented. The static tuning properties are studied in terms of threshold current, linewidth, oscillation frequency, and output power. Regions of continuous tuning for three-section DBR lasers...

A novel Mn(II) oxalato-bridged 2D coordination polymer: synthesis ...

Indian Academy of Sciences (India)

Hiba Sehimi

2018-02-28

Feb 28, 2018 ... susceptibility. The title compound exhibits antiferromagnetic coupling between Mn(II) centres. Keywords. ..... to the theoretical dimer model expression (eq. 3) based .... Financial support from the Ministry of Higher Education and. Scientific ... thesis and Charachterisation of (μ-Oxalato)dimetal(II). Complexes ...

Ultrarelativistic heavy ion collisions Theoretical overview

International Nuclear Information System (INIS)

Blaizot, Jean-Paul

2006-01-01

This is a short review of some theoretical aspects of the physics of ultra-relativistic heavy ion collisions. I review the main properties of the QCD phase diagram and recent developments in the physics of high gluon densities in the hadronic wavefunctions at high energy. Then I comment salient results obtained at RHIC

Strategy for a Rock Mechanics Site Descriptive Model. Development and testing of the theoretical approach

Energy Technology Data Exchange (ETDEWEB)

Staub, Isabelle; Fredriksson, Anders; Outters, Nils [Golder Associates AB, Uppsala (Sweden)

2002-05-01

In the purpose of studying the possibilities of a Deep Repository for spent fuel, the Swedish Nuclear and Fuel Management Company (SKB) is currently planning for Site Investigations. Data collected from these Site Investigations are interpreted and analysed to achieve the full Site Description, which is built up of models from all the disciplines that are considered of importance for the Site Description. One of these models is the Rock Mechanical Descriptive Model,which would be developed for any site in hard crystalline rock, and is a combination and evaluation of the characterisation of rock mass by means of empirical relationships and a theoretical approach based on numerical modelling. The present report describes the theoretical approach. The characterisation of the mechanical properties of the rock mass, viewed as a unit consisting of intact rock and fractures, is achieved by numerical simulations with following input parameters: initial stresses, fracture geometry, distribution of rock mechanical properties, such as deformation and strength parameters, for the intact rock and for the fractures. The numerical modelling was performed with the two-dimensional code UDEC, and the rock block models were generated from 2D trace sections extracted from the 3D Discrete Fracture Network (DFN) model. Assumptions and uncertainties related to the set-up of the model are considered. The numerical model was set-up to simulate a plain strain-loading test. Different boundary conditions were applied on the model for simulating stress conditions (I) in the undisturbed rock mass, and (II) at the proximity of a tunnel. In order to assess the reliability of the model sensitivity analyses have been conducted on some rock block models for defining the dependency of mechanical properties to in situ stresses, the influence of boundary conditions, rock material and joint constitutive models used to simulate the behaviour of intact rock and fractures, domain size and anisotropy. To

Strategy for a Rock Mechanics Site Descriptive Model. Development and testing of the theoretical approach

International Nuclear Information System (INIS)

Staub, Isabelle; Fredriksson, Anders; Outters, Nils

2002-05-01

In the purpose of studying the possibilities of a Deep Repository for spent fuel, the Swedish Nuclear and Fuel Management Company (SKB) is currently planning for Site Investigations. Data collected from these Site Investigations are interpreted and analysed to achieve the full Site Description, which is built up of models from all the disciplines that are considered of importance for the Site Description. One of these models is the Rock Mechanical Descriptive Model,which would be developed for any site in hard crystalline rock, and is a combination and evaluation of the characterisation of rock mass by means of empirical relationships and a theoretical approach based on numerical modelling. The present report describes the theoretical approach. The characterisation of the mechanical properties of the rock mass, viewed as a unit consisting of intact rock and fractures, is achieved by numerical simulations with following input parameters: initial stresses, fracture geometry, distribution of rock mechanical properties, such as deformation and strength parameters, for the intact rock and for the fractures. The numerical modelling was performed with the two-dimensional code UDEC, and the rock block models were generated from 2D trace sections extracted from the 3D Discrete Fracture Network (DFN) model. Assumptions and uncertainties related to the set-up of the model are considered. The numerical model was set-up to simulate a plain strain-loading test. Different boundary conditions were applied on the model for simulating stress conditions (I) in the undisturbed rock mass, and (II) at the proximity of a tunnel. In order to assess the reliability of the model sensitivity analyses have been conducted on some rock block models for defining the dependency of mechanical properties to in situ stresses, the influence of boundary conditions, rock material and joint constitutive models used to simulate the behaviour of intact rock and fractures, domain size and anisotropy. To

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.

Dynamic adsorption of mixtures of Rhodamine B, Pb (II), Cu (II) and Zn(II) ions on composites chitosan-silica-polyethylene glycol membrane

Science.gov (United States)

Mahatmanti, F. W.; Rengga, W. D. P.; Kusumastuti, E.; Nuryono

2018-04-01

The adsorption of a solution mixture of Rhodamine B, Pb (II), Cu (II) and Zn(II) was studied using dynamic methods employing chitosan-silica-polyethylene glycol (Ch/Si/P) composite membrane as an adsorptive membrane. The composite Ch/Si/P membrane was prepared by mixing a chitosan-based membrane with silica isolated from rice husk ash (ASP) and polyethylene glycol (PEG) as a plasticizer. The resultant composite membrane was a stronger and more flexible membrane than the original chitosan-based membrane as indicated by the maximum percentage of elongation (20.5 %) and minimum Young’s Modulus (80.5 MPa). The composite membrane also showed increased mechanical and hydrophilic properties compared to the chitosan membranes. The membrane was used as adsorption membrane for Pb (II), Cu (II), Cd (II) ions and Rhodamine B dyes in a dynamic system where the permeation and selectivity were determined. The permeation of the components was observed to be in the following order: Rhodamine B > Cd (II) > Pb (II) > Cu (II) whereas the selectivity was shown to decrease the order of Cu (II) > Pb (II) > Cd (II) > Rhodamine B.

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.

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

Syntheses, crystal structures and spectroscopic properties of copper(II)-tetracyanometallate(II) complexes with nicotinamide and isonicotinamide ligands

Science.gov (United States)

Sayın, Elvan; Kürkçüoğlu, Güneş Süheyla; Yeşilel, Okan Zafer; Hökelek, Tuncer

2015-09-01

Four new one dimensional (1D) cyanide complexes, namely {[Cu(NH3)4(μ-na)][M‧(CN)4]}n and {[Cu(NH3)2(ina)2M‧(μ-CN)2(CN)2]}n (M‧(II) = Pd (1 and 3) or Pt (2 and 4), na:nicotinamide and ina:isonicotinamide) have been synthesized and characterized by elemental, spectral (FT-IR and Raman), and thermal (TG, DTG and DTA) analyses. The crystal structures of complexes 1-3 have been determined by single crystal X-ray diffraction technique. In complexes 1 and 2, na ligand is coordinated to the adjacent Cu(II) ions as a bridging ligand, giving rise to 1D linear cationic chain and the [M‧(CN)4]2- anionic complex acts as a counter ion. Complexes 3 and 4 are also 1D linear chain in which two cyanide ligands bridged neighboring M‧(II) and Cu(II) ions, while ina ligand is coordinated Cu(II) ion through nitrogen atom of pyridine ring. In the complexes, the Cu(II) ions adopt distorted octahedral geometries, while M‧(II) ions are four coordinated with four carbon atoms from cyanide ligands in square-planar geometries. The adjacent chains are further stacked through intermolecular hydrogen bond, Nsbnd Hṡṡṡπ, Csbnd H⋯M‧ and M‧⋯π interactions to form 3D supramolecular networks. Vibration assignments are given for all the observed bands. In addition, thermal stabilities of the compounds are also discussed.

One-dimensional Co(II)/Ni(II) complexes of 2-hydroxyisophthalate: Structures and magnetic properties

International Nuclear Information System (INIS)

Wang, Kai; Zou, Hua-Hong; Chen, Zi-Lu; Zhang, Zhong; Sun, Wei-Yin; Liang, Fu-Pei

2015-01-01

The solvothermal reactions of 2-hydroxyisophthalic acid (H 3 ipO) with M(NO 3 ) 2 ∙6H 2 O (M=Co, Ni) afforded two complexes [Co 2 (HipO) 2 (Py) 2 (H 2 O) 2 ] (1) and [Ni(HipO)(Py)H 2 O] (2) (Py=pyridine). They exhibit similar zig-zag chain structures with the adjacent two metal centers connected by a anti-syn bridging carboxylate group from the HipO 2− ligand. The magnetic measurements reveal the dominant antiferromagnetic interactions and spin-canting in 1 while ferromagnetic interactions in 2. Both of them exhibit magnetocaloric effect (MCE) with the resulting entropy changes (−ΔS m ) of 12.51 J kg −1 K −1 when ΔH=50 kOe at 3 K for 1 and 11.01 J kg −1 K −1 when ΔH=50 kOe at 3 K for 2, representing the rare examples of one-dimensional complexes with MCE. - Graphical abstract: Synopsis: Two Co(II)/Ni(II) complexes with zig-zag chain structures have been reported. 1-Co shows cant-antiferromagnetism while 2-Ni shows ferromagnetism. Magnetocaloric effect is also found in both of them. - Highlights: • Two one-dimensional Co(II)/Ni(II) complexes were solvothermally synthesized. • The Co-complex exhibits canted antiferromagnetism. • The Ni-complex exhibits ferromagnetism. • Both of the complexes display magnetocaloric effect

Modification of band gaps and optoelectronic properties of binary calcium chalcogenides by means of doping of magnesium atom(s) in rock-salt phase- a first principle based theoretical initiative

Science.gov (United States)

Debnath, Bimal; Sarkar, Utpal; Debbarma, Manish; Bhattacharjee, Rahul; Chattopadhyaya, Surya

2018-02-01

The band gaps and optoelectronic properties of binary calcium chalcogenide semiconductors have been modified theoretically by doping magnesium atom(s) into their respective rock-salt unit cells at some specific concentrations x = 0.0, 0.25, 0.50, 0.75 and 1.0 and confirmed such modifications by studying their structural, electronic and optical properties using DFT based FP-LAPW approach. The WC-GGA functional is used to calculate structural properties, while mBJ, B3LYP and WC-GGA are used for calculating electronic and optical properties. The concentration dependences of lattice parameter, bulk modulus and fundamental band gap for each alloy system exhibit nonlinearity. The atomic and orbital origin of different electronic states in the band structure of each compound are explored from its density of states (DOS). The microscopic origin of band gap bowing for each of the alloy systems is explored in terms of volume deformation, charge exchange and structural relaxation. The chemical bonds between the constituent atoms in each compound are found as ionic in nature. Optical properties of each specimen are calculated from its computed spectra of dielectric function, refractive index, extinction coefficient, normal incidence reflectivity, optical conductivity, optical absorption and energy loss function. Several calculated results have been compared with available experimental and other theoretical data.

DFT Simulation of Structural and Optical Properties of 9-Aminoacridine Half-Sandwich Ru(II), Rh(III), and Ir(III) Antitumoral Complexes and Their Interaction with DNA.

Science.gov (United States)

Cerón-Carrasco, José Pedro; Ruiz, José; Vicente, Consuelo; de Haro, Concepción; Bautista, Delia; Zúñiga, José; Requena, Alberto

2017-08-08

In this work, we use DFT-based methods to simulate the chemical structures, optical properties, and interaction with DNA of a recently synthesized chelated C^N 9-aminoacridine arene Ru(II) anticancer agent and two new closely related Rh(III) and Ir(III) complexes using DFT-based methods. Four chemical models and a number of theoretical approaches, which representatively include the PBE0, B97D, ωB97X, ωB97X-D, M06, and M06-L density functionals and the LANL2DZ, def2-SVP, and def2-TZVP basis sets, are tested. The best overall accuracy/cost performance for the optimization process is reached at the ωB97X-D/def2-SVP and M06/def2-SVP levels of theory. Inclusion of explicit solvent molecules (CHCl 3 ) further refines the geometry, while taking into account the crystal network gives no significant improvements of the computed bond distances and angles. The analysis of the excited states reveals that the M06 level matches better the experimental absorption spectra, compared to ωB97X-D. The use of the M06/def2-SVP approach is therefore a well-balanced method to study theoretically the bioactivity of this type of antitumoral complexes, so we couple this TD-DFT approach to molecular dynamics simulations in order to assess their reactivity with DNA. The reported results demonstrate that these drugs could be used to inject electrons into DNA, which might broaden their applications in photoactivated chemotherapy and as new materials for DNA-based electrochemical nanodevices.

Theoretical Studies of Optical Properties of Silver Nanoparticles

International Nuclear Information System (INIS)

Ye-Wan, Ma; Zhao-Wang, Wu; Li-Hua, Zhang; Jie, Zhang

2010-01-01

Optical properties of silver nanoparticles such as extinction, absorption and scattering efficiencies are studied based on Green's function theory. The numerical simulation results show that optical properties of silver nanoparticles are mainly dependent on their sizes and geometries; the localized plasmon resonance peak is red shifted when the dielectric constant of the particle's surrounding medium increases or when a substrate is presented. The influences of wave polarizations, the incident angles of light, the composite silver and multiply-layers on the plasmon resonance are also reported. The numerical simulation of optical spectra is a very useful tool for nanoparticle growth and characterization. (fundamental areas of phenomenology(including applications))

Radio observations of H II regions and some related theoretical work

International Nuclear Information System (INIS)

Mezger, P.G.; Wink, J.E.

1977-01-01

In this paper the whole complex of radio and IR sources associated with an O-star is referred to as H II region. Radio continuum observations are widely used for the interpretation of IR-observations. Thus, this review is limited to recent high frequency single dish observations and aperture synthesis observations. Recent developments in the field of radio recombination line observations and their application to the interpretation of IR-observations are discussed. (G.T.H.)

Comparison of properties of medial entorhinal cortex layer II neurons in two anatomical dimensions with and without cholinergic activation.

Science.gov (United States)

Yoshida, Motoharu; Jochems, Arthur; Hasselmo, Michael E

2013-01-01

Mechanisms underlying grid cell firing in the medial entorhinal cortex (MEC) still remain unknown. Computational modeling studies have suggested that cellular properties such as spike frequency adaptation and persistent firing might underlie the grid cell firing. Recent in vivo studies also suggest that cholinergic activation influences grid cell firing. Here we investigated the anatomical distribution of firing frequency adaptation, the medium spike after hyperpolarization potential (mAHP), subthreshold membrane potential oscillations, sag potential, input resistance and persistent firing, in MEC layer II principal cells using in vitro whole-cell patch clamp recordings in rats. Anatomical distributions of these properties were compared along both the dorso-ventral and medio-lateral axes, both with and without the cholinergic receptor agonist carbachol. We found that spike frequency adaptation is significantly stronger in ventral than in dorsal neurons both with and without carbachol. Spike frequency adaptation was significantly correlated with the duration of the mAHP, which also showed a gradient along the dorso-ventral axis. In carbachol, we found that about 50% of MEC layer II neurons show persistent firing which lasted more than 30 seconds. Persistent firing of MEC layer II neurons might contribute to grid cell firing by providing the excitatory drive. Dorso-ventral differences in spike frequency adaptation we report here are opposite from previous predictions by a computational model. We discuss an alternative mechanism as to how dorso-ventral differences in spike frequency adaptation could contribute to different scales of grid spacing.

Theoretical and Experimental Investigation of Pyridyl thiourea Derivatives As Ionophores For Cu(II) Ion Detection

International Nuclear Information System (INIS)

Wan Mohd Khairul; Mohd Faizuddin Abu Hasan; Adibah Izzati Daud; Adibah Izzati Daud; Hafiza Mohamed Zuki; Ku Halim Ku Bulat; Maisara Abdul Kadir

2016-01-01

Copper (II) ion chemical sensors based on pyridine-thiourea derivatives; N-pyridyl-N ' -(biphenyl-4-carbonyl)thiourea (L1), and N-pyridyl-N ' -(3,5-dimethy oxybenzoyl)thiourea (L2) were synthesised, characterised, and studied as ionophores in the form of thin-films PVC membranes. The ionophores exhibited good responses towards copper (II) ion over the concentration range of 2 x 10 -4 to 10 x 10 -4 M with a limit of detection 1.34 x 10 -5 to 1.48 x 10 -5 M. The proposed sensors L1 and L2 revealed good performance in term of reproducibility and regeneration of the ionophores with low relative standard deviation (RSD) values 4.17 % and 2.74 % respectively. Besides, quantum chemical calculation performed using Gaussian 09 program indicated the oxygen (O) atom from carbonyl moiety (C=O) was the most favourite reactive site and mainly responsible for ionophore Cu(II) interaction. The obtained data revealed pyridine-thiourea derivatives offered great potential as ionophore for the detection of Cu (II) ion. (author)

Column Chromatography Of Co(II), Zn(II) And Eu(III) Using Pistachio Shell And Different Mobile Phases

International Nuclear Information System (INIS)

Abdel-Fattah, A.A.

2009-01-01

Pistachio shell particles (0.5-1 mm) have been applied as the stationary phase for studying the column chromatography of Co(II), Zn(II) and Eu(III) at room temperature; 26 + - 1 oC. This solid sorbent has been characterized by thermogravimetric analysis, infra-red spectroscopy and X-ray diffraction. Its surface area and percent of swelling have been also determined. Different eluting agents have been used for eluting the sorbed elements. The elution curves have been done from which the distribution coefficients (K d ), number of theoretical plates (N) and heights equivalent to theoretical plates (H) have been determined. Column performance studies have been conducted for a representative system under certain experimented conditions and Van Deemter equation has been applied. Thermodynamic studies have been applied and thermodynamic functions ( δG 0 ,δH 0 andδ S 0 ) have been calculated for this representative system by determining K d at three different room temperatures (18, 26 and 37 + - 1o C).

Nucleation at high pressure I: Theoretical considerations.

NARCIS (Netherlands)

Luijten, C.C.M.; Dongen, van M.E.H.

1999-01-01

A theoretical approach is presented that accounts for the influence of high pressure background gases on the vapor-to-liquid nucleation process. The key idea is to treat the carrier gas pressure as a perturbation parameter that modifies the properties of the nucleating substance. Two important

Four thiophene-pyridyl-amide-based Zn{sup II}/Cd{sup II} coordination polymers: Assembly, structures, photocatalytic properties and fluorescent recognition for Fe{sup 3+}

Energy Technology Data Exchange (ETDEWEB)

Wang, Xiu-Li; Wu, Xiao-Mei; Liu, Guo-Cheng; Li, Qiao-Min; Lin, Hong-Yan; Wang, Xiang

2017-05-15

By tuning metal ions and combining with different dicarboxylates, four new semi-rigid thiophene-bis-pyridyl-bis-amide-based coordination polymers, namely, [Zn(3-bptpa)(1,3-BDC)]·DMA·2H{sub 2}O (1), [Zn(3-bptpa)(5-MIP)] (2), [Cd(3-bptpa)(1,3-BDC)]·2H{sub 2}O (3) and [Cd(3-bptpa)(5-MIP)]·4H{sub 2}O (4) (3-bptpa=N,N′-bis(pyridine-3-yl)thiophene-2,5-dicarboxamide, 1,3-H{sub 2}BDC=1,3-benzenedicarboxylic acid, 5-H{sub 2}MIP=5-methylisophthalic acid, DMA=N,N-dimethylacetamide), were solvothermally/hydrothermally synthesized and structurally characterized by single-crystal X-ray diffraction analyses, IR spectra, UV–vis diffuse-reflectance spectra (DRS), powder X-ray diffraction (PXRD) and thermal gravimetric analyses (TG). The structural analysis reveals that Zn-complexes 1 and 2 are similar 2D networks. While Cd-complexes 3 and 4 exhibit similar 2-fold interpenetrating 3D α-Po frameworks with the (4{sup 12}·6{sup 3}) topology. The photocatalytic properties for the degradation of methylene blue (MB) under ultraviolet light irradiation of the title complexes have been investigated in detail. Furthermore, the luminescent sensing behaviors for metal cations of 1–4 have been studied, the results indicate that 3 is an excellent fluorescent probe, with high sensitivity, selectivity, and simple regeneration, for environmentally relevant Fe{sup 3+} ions. - Graphical abstract: Four Zn{sup II}/Cd{sup II} coordination polymers with a thiophene-pyridyl-amide ligand have been prepared. The photocatalytic activities and fluorescent sensing properties for metal ions of the title complexes have been investigated. - Highlights: • Four coordination polymers with thiophene-pyridyl-amide ligands have been obtained. • The central metal ions play an important role in the formation of the frameworks. • The photoluminescent sensing and the photocatalytic properties have been investigated.

Theoretical aspects of fracture mechanics

Science.gov (United States)

Atkinson, C.; Craster, R. V.

1995-03-01

In this review we try to cover various topics in fracture mechanics in which mathematical analysis can be used both to aid numerical methods and cast light on key features of the stress field. The dominant singular near crack tip stress field can often be parametrized in terms of three parameters K(sub I), K(sub II) and K(sub III) designating three fracture modes each having an angular variation entirely specified for the stress tensor and displacement vector. These results and contact zone models for removing the interpenetration anomaly are described. Generalizations of the above results to viscoelastic media are described. For homogeneous media with constant Poisson's ratio the angular variation of singular crack tip stresses and displacements are shown to be the same for all time and the same inverse square root singularity as occurs in the elastic medium case is found (this being true for a time varying Poisson ratio too). Only the stress intensity factor varies through time dependence of loads and relaxation properties of the medium. For cracks against bimaterial interfaces both the stress singularity and angular form evolve with time as a function of the time dependent properties of the bimaterial. Similar behavior is identified for sharp notches in viscoelastic plates. The near crack tip behavior in material with non-linear stress strain laws is also identified and stress singularities classified in terms of the hardening exponent for power law hardening materials. Again for interface cracks the near crack tip behavior requires careful analysis and it is shown that more than one singular term may be present in the near crack tip stress field. A variety of theory and applications is presented for inhomogeneous elastic media, coupled thermoelasticity etc. Methods based on reciprocal theorems and dual functions which can also aid in getting awkward singular stress behavior from numerical solutions are also reviewed. Finally theoretical calculations of fiber

Dye incorporation in polyphosphate gels: synthesis and theoretical calculations

Directory of Open Access Journals (Sweden)

Jordan Del Nero

2003-06-01

Full Text Available In this work we described theoretical calculations on the electronic structure and optical properties of the dyes crystal violet and malachite green based in semiempirical methods (Parametric Method 3 and Intermediate Neglect of Differential Overlap / Spectroscopic - Configuration Interaction and the synthesis of a new hybrid material based upon the incorporation of these dyes in an aluminum polyphosphate gel network. The samples are nearly transparent, free-standing thick films. The optical properties of the entrapped dyes are sensitive to chemical changes within the matrix caused either by gel aging or external stimulli such as exposition to acidic and basic vapors that can percolate within the matrix. Our theoretical modeling is in good agreement with the experimental results for the dyes.

Fabrication and optical properties of type-II InP/InAs nanowire/quantum-dot heterostructures

Energy Technology Data Exchange (ETDEWEB)

Yan, Xin; Zhang, Xia; Li, Junshuai; Wu, Yao; Li, Bang; Ren, Xiaomin [State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing, 100876 (China)

2016-02-15

The growth and optical properties of InAs quantum dots on a pure zinc blende InP nanowire are investigated. The quantum dots are formed in Stranski-Krastanov mode and exhibit pure zinc blende crystal structure. A substantial blueshift of the dots peak with a cube-root dependence on the excitation power is observed, suggesting a type-II band alignment. The peak position of dots initially red-shifts and then blue-shifts with increasing temperature, which is attributed to the carrier redistribution among the quantum dots. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

The role of metals and dithiolate ligands on structural, electronic and optical properties of [M(bipyridine)(dithiolate)] complexes: A theoretical study

Science.gov (United States)

Samiee, Sepideh; Taghvaeian, Samira

2018-06-01

A series of [M(diimine)(dithiolate)] complexes of general formula [M(bpy)(dithiolate)] {bpy = 2,2‧-bipyridine;dithiolate = 1,2-benzenedithiolate (bdt2-), 3,4-toluenedithiolate (tdt2-) and 4-cyanobenzene-1,2-dithiolate (cbdt2-); M = Ni(II), Pd(II) and Pt(II)} have been studied by density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. The geometries, stabilities, electronic structures, optical absorption spectra in different phases as well as thermodynamic parameters are explored. The changes of metal ion center and dithiolate ligands on some molecular properties are also discussed. These calculated results are in good agreement with the experimental data. The bonding analyses show that the Msbnd S bond is covalent so that always polarized towards sulfur atom, whereas the Msbnd N bond exhibits a considerable amount of electrostatic interaction. Detailed NBO analysis indicates that these complexes can be easily oxidized than reduced, and acts as the reducing agent. The HOMO-LUMO energy gaps of all complexes under study are founded about 2 eV and the strong absorption from 400 to 700 nm which match with the solar spectra very well. Besides, the simulated absorption spectra are in accordance with the trends of energy gaps. Comparison of the absorption spectra in dichloromethane solution with those in gas phase show that the solvatochromic effect. The order of magnitude for light harvesting efficiencies (LHE) of all complexes is Pt > Pd > Ni and cbdt2- > bdt2- > tdt2-. Our results confirm the effect and role of metals and dithiolate ligands on enhancing the optical properties of these complexes. Thus, the result of this work can serve as a rational tool for the design and synthesis of diimine-dithiolate complexes and broadens the scope for further investigations into potential dyes for use in the field of dye-sensitized solar cells (DSSC).

Comparison of property taxation systems in the European Union

OpenAIRE

Krzysztof Adam Firlej; Chrystian Firlej

2014-01-01

In this paper an attempt has been made to characterize theoretical and empirical determinants of property taxation systems in the European Union with particular emphasis on the fiscal functions of property tax. The study was conducted based on the method for the analysis and critique of literature. Within the theoretical framework, this study touches upon such issues as: theoretical considerations of property taxation and the classification of property taxation systems within the European Uni...

A High Molar Extinction Coefficient Mono-Anthracenyl Bipyridyl Heteroleptic Ruthenium(II Complex: Synthesis, Photophysical and Electrochemical Properties

Directory of Open Access Journals (Sweden)

Peter A. Ajibade

2011-06-01

Full Text Available In our quest to develop good materials as photosensitizers for photovoltaic dye-sensitized solar cells (DSSCs, cis-dithiocyanato-4-(2,3-dimethylacrylic acid-2,2'-bipyridyl-4-(9-anthracenyl-(2,3-dimethylacrylic-2,2'-bipyridyl ruthenium(II complex, a high molar extinction coefficient charge transfer sensitizer, was designed, synthesized and characterized by spectroscopy and electrochemical techniques. Earlier studies on heteroleptic ruthenium(II complex analogues containing functionalized oligo-anthracenyl phenanthroline ligands have been reported and documented. Based on a general linear correlation between increase in the length of π-conjugation bond and the molar extinction coefficients, herein, we report the photophysical and electrochemical properties of a Ru(II bipyridyl complex analogue with a single functionalized anthracenyl unit. Interestingly, the complex shows better broad and intense metal-to ligand charge transfer (MLCT band absorption with higher molar extinction coefficient (λmax = 518 nm, e = 44900 M−1cm−1, and appreciable photoluminescence spanning the visible region than those containing higher anthracenyl units. It was shown that molar absorption coefficient of the complexes may not be solely depended on the extended π-conjugation but are reduced by molecular aggregation in the molecules.

Electronic band structures and optical properties of type-II superlattice photodetectors with interfacial effect.

Science.gov (United States)

Qiao, Peng-Fei; Mou, Shin; Chuang, Shun Lien

2012-01-30

The electronic band structures and optical properties of type-II superlattice (T2SL) photodetectors in the mid-infrared (IR) range are investigated. We formulate a rigorous band structure model using the 8-band k · p method to include the conduction and valence band mixing. After solving the 8 × 8 Hamiltonian and deriving explicitly the new momentum matrix elements in terms of envelope functions, optical transition rates are obtained through the Fermi's golden rule under various doping and injection conditions. Optical measurements on T2SL photodetectors are compared with our model and show good agreement. Our modeling results of quantum structures connect directly to the device-level design and simulation. The predicted doping effect is readily applicable to the optimization of photodetectors. We further include interfacial (IF) layers to study the significance of their effect. Optical properties of T2SLs are expected to have a large tunable range by controlling the thickness and material composition of the IF layers. Our model provides an efficient tool for the designs of novel photodetectors.

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

An integrated Drosophila model system reveals unique properties for F14512, a novel polyamine-containing anticancer drug that targets topoisomerase II.

Directory of Open Access Journals (Sweden)

Sonia Chelouah

Full Text Available F14512 is a novel anti-tumor molecule based on an epipodophyllotoxin core coupled to a cancer-cell vectoring spermine moiety. This polyamine linkage is assumed to ensure the preferential uptake of F14512 by cancer cells, strong interaction with DNA and potent inhibition of topoisomerase II (Topo II. The antitumor activity of F14512 in human tumor models is significantly higher than that of other epipodophyllotoxins in spite of a lower induction of DNA breakage. Hence, the demonstrated superiority of F14512 over other Topo II poisons might not result solely from its preferential uptake by cancer cells, but could also be due to unique effects on Topo II interactions with DNA. To further dissect the mechanism of action of F14512, we used Drosophila melanogaster mutants whose genetic background leads to an easily scored phenotype that is sensitive to changes in Topo II activity and/or localization. F14512 has antiproliferative properties in Drosophila cells and stabilizes ternary Topo II/DNA cleavable complexes at unique sites located in moderately repeated sequences, suggesting that the drug specifically targets a select and limited subset of genomic sequences. Feeding F14512 to developing mutant Drosophila larvae led to the recovery of flies expressing a striking phenotype, "Eye wide shut," where one eye is replaced by a first thoracic segment. Other recovered F14512-induced gain- and loss-of-function phenotypes similarly correspond to precise genetic dysfunctions. These complex in vivo results obtained in a whole developing organism can be reconciled with known genetic anomalies and constitute a remarkable instance of specific alterations of gene expression by ingestion of a drug. "Drosophila-based anticancer pharmacology" hence reveals unique properties for F14512, demonstrating the usefulness of an assay system that provides a low-cost, rapid and effective complement to mammalian models and permits the elucidation of fundamental mechanisms of

Thermostability and photophysical properties of mixed-ligand carboxylate/benzimidazole Zn(II)-coordination polymers

International Nuclear Information System (INIS)

Barros, Bráulio Silva; Chojnacki, Jaroslaw; Macêdo Soares, Antonia Alice; Kulesza, Joanna; Lourenço da Luz, Leonis; Júnior, Severino Alves

2015-01-01

The reaction between Zn(NO 3 ) 2 ·6H 2 O or Zn(CH 3 COO) 2 ·2H 2 O and isophthalic acid (1,3-H 2 bdc) in the presence of benzimidazole (Hbzim) in dimethylformamide (DMF)/ethanol (EtOH)/H 2 O solvent mixture at room temperature yielded two structurally different coordination polymers: [Zn 2 (1,3-bdc) 2 (Hbzim) 2 ] (1) and [Zn 2 (1,3-bdc)(bzim) 2 ] (2). (1) is a 2D-layered framework with a molecule of benzimidazole coordinated to the Zn center, whereas (2) is a 3D framework with benzimidazolate species acting as a co-ligand and bridging two Zn(II) ions. Reactions performed at 90 °C led to the formation of coordination polymers structurally similar to (2), independently of the Zn(II) source used. In the absence of benzimidazole, the reaction between ZnAc 2 .2H 2 O and 1,3-H 2 bdc at 90 °C resulted in the formation of (3), a 3D coordination polymer Zn(HCOO) 3 (Me 2 NH 2 + ). It was observed that the thermostability and the photophysical properties of (1) and (2) are strongly dependent on the coordination modes and packing of benzimidazole in the solid state. These materials present photoluminescence in the wide range of the spectrum, from UV to IR. A full understanding of a physical process occurring in these intriguing systems, including complete energy level diagrams with possible transitions were provided. - Graphical abstract: Display Omitted - Highlights: • Structurally different Zn(II)-coordination polymers were prepared. • The formation of frameworks was counter anion and temperature dependent. • Photoluminescence in the wide range of the spectrum, from UV to IR was observed. • Thermostability and luminescence depended on bzim packing in the structure

Multi-metals column adsorption of lead(II), cadmium(II) and manganese(II) onto natural bentonite clay.

Science.gov (United States)

Alexander, Jock Asanja; Surajudeen, Abdulsalam; Aliyu, El-Nafaty Usman; Omeiza, Aroke Umar; Zaini, Muhammad Abbas Ahmad

2017-10-01

The present work was aimed at evaluating the multi-metals column adsorption of lead(II), cadmium(II) and manganese(II) ions onto natural bentonite. The bentonite clay adsorbent was characterized for physical and chemical properties using X-ray diffraction, X-ray fluorescence, Brunauer-Emmett-Teller surface area and cation exchange capacity. The column performance was evaluated using adsorbent bed height of 5.0 cm, with varying influent concentrations (10 mg/L and 50 mg/L) and flow rates (1.4 mL/min and 2.4 mL/min). The result shows that the breakthrough time for all metal ions ranged from 50 to 480 minutes. The maximum adsorption capacity was obtained at initial concentration of 10 mg/L and flow rate of 1.4 mL/min, with 2.22 mg/g of lead(II), 1.71 mg/g of cadmium(II) and 0.37 mg/g of manganese(II). The order of metal ions removal by natural bentonite is lead(II) > cadmium(II) > manganese(II). The sorption performance and the dynamic behaviour of the column were predicted using Adams-Bohart, Thomas, and Yoon-Nelson models. The linear regression analysis demonstrated that the Thomas and Yoon-Nelson models fitted well with the column adsorption data for all metal ions. The natural bentonite was effective for the treatment of wastewater laden with multi-metals, and the process parameters obtained from this work can be used at the industrial scale.

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

The dust, nebular emission, and dependence on QSO radio properties of the associated Mg II absorption line systems

Energy Technology Data Exchange (ETDEWEB)

Khare, Pushpa [CSIR Emeritus Scientist, IUCAA, Ganeshkhind, Pune 411007 (India); Daniel, Vanden Berk [Physics Department, St. Vincent College, Latrobe, PA 15650 (United States); Rahmani, Hadi [School of Astronomy, Institute for Research in Fundamental Sciences (IPM), P.O. Box 19395-5531, Tehran (Iran, Islamic Republic of); York, Donald G., E-mail: pushpakhare@gmail.com [Department of Astronomy and Astrophysics, University of Chicago, Chicago, IL 60637 (United States)

2014-10-10

We studied dust reddening and [O II] emission in 1730 Mg II associated absorption systems (AAS; relative velocity with respect to QSOs, ≤3000 km s{sup –1}; in units of velocity of light, β, ≤0.01) with 0.4 ≤z {sub abs} ≤ 2 in the Sloan Digital Sky Survey DR7, focusing on their dependence on the radio and other QSO properties. We used control samples, several with matching radio properties, to show that (1) AAS in radio-detected (RD) QSOs cause 2.6 ± 0.2 times higher dust extinction than those in radio-undetected (RUD) ones, which in turn cause 2.9 ± 0.7 times the dust extinction in the intervening systems; (2) AAS in core-dominated QSOs cause 2.0 ± 0.1 times higher dust extinction than those in lobe-dominated QSOs; (3) the occurrence of AAS is 2.1 ± 0.2 times more likely in RD QSOs than in RUD QSOs and 1.8 ± 0.1 time more likely in QSOs having black holes with masses larger than 1.23 × 10{sup 9} M {sub ☉} than in those with lower-mass black holes; and (4) there is excess flux in [O II]λ3727 emission in the composite spectra of the AAS samples compared with those of the control samples, which is at the emission redshift. The presence of AAS enhances the O II emission from the active galactic nucleus and/or the host galaxy. This excess is similar for both RD and RUD samples and is 2.5 ± 0.4 times higher in lobe-dominated samples than in core-dominated samples. The excess depends on the black hole mass and Eddington ratio. All these point to the intrinsic nature of the AAS except for the systems with z {sub abs} > z {sub em}, which could be infalling galaxies.

Ferro- to antiferromagnetic crossover angle in diphenoxido- and carboxylato-bridged trinuclear Ni(II)₂-Mn(II) complexes: experimental observations and theoretical rationalization.

Science.gov (United States)

Seth, Piya; Figuerola, Albert; Jover, Jesús; Ruiz, Eliseo; Ghosh, Ashutosh

2014-09-02

Three new trinuclear heterometallic Ni(II)-Mn(II) complexes have been synthesized using a [NiL] metalloligand, where H2L = N,N'-bis(salicylidene)-1,3-propanediamine. The complexes [(NiL)2Mn(OCnn)2(CH3OH)2]·CH3OH (1), [(NiL)2Mn(OPh)2(CH3OH)2][(NiL)2Mn(OPh)2]·H2O (2), and [(NiL)2Mn(OSal)2(CH3OH)2]·2[NiL] (3) (where OCnn = cinnamate, OPh = phenylacetate, OSal = salicylate) have been structurally characterized. In all three complexes, in addition to the double phenoxido bridge, the two terminal Ni(II) atoms are linked to the central Mn(II) by means of a syn-syn bridging carboxylate, giving rise to a linear structure. Complexes 1 and 2 with Ni-O-Mn angles of 97.24 and 96.43°, respectively, exhibit ferromagnetic interactions (J(Ni-Mn) = +1.38 and +0.50 cm(-1), respectively), whereas 3 is antiferromagnetic (J(Ni-Mn) = -0.24 cm(-1)), having an Ni-O-Mn angle of 98.51°. DFT calculations indicate that there is a clear magneto-structural correlation between the Ni-O-Mn angle and J(Ni-Mn) values, which is in agreement with the experimental results.

Spectroscopic, Elemental and Thermal Analysis, and Positron Annihilation Studies on Ca(II), Sr(II), Ba(II), Pb(II), and Fe(III) Penicillin G Potassium Complexes

Science.gov (United States)

Refat, M. S.; Sharshara, T.

2015-11-01

The [Pb(Pin)2] · 3H2O, [M(Pin)(H2O)2(Cl)] · nH2O (M = SrII, CaII or BaII; n = 0-1), and [Fe(Pin)2(Cl)(H2O)] · H2O penicillin G potassium (Pin) complexes were synthesized and characterized using elemental analyses, molar conductivity, thermal analysis and electronic spectroscopy techniques. The positron annihilation lifetime (PAL) and Doppler broadening (DB) techniques have been employed to probe the defects and structural changes of Pin ligand and its complexes. The PAL and DB line-shape parameters were discussed in terms of the structure, molecular weight, ligand-metal molar ratio, and other properties of the Pin complexes.

Psychometric Properties of the Beck Scale for Depression (Beck Depression Inventory BDI-II)--A Study on a Sample of Students in the State of Kuwait Universities

Science.gov (United States)

Dahem, Ahmed Mohammed Faleh

2016-01-01

The study aimed to identify the psychometric properties of the Beck Depression Inventory (BDI-II) the Arabized version by Gharib (2000); the study sample consisted of 500 male and female students from the Kuwaiti universities by 250 males and 250 females on whom the BDI-II scale was applied twice; the psychometric characteristics such as the…

Multidisciplinary research in space sciences and engineering with emphasis on theoretical chemistry

Science.gov (United States)

Hirschfelder, J. O.; Curtiss, C. F.

1974-01-01

A broad program is reported of research in theoretical chemistry, particularly in molecular quantum and statistical mechanics, directed toward determination of the physical and chemical properties of materials, relation of these macroscopic properties to properties of individual molecules, and determination of the structure and properties of the individual molecules. Abstracts are presented for each research project conducted during the course of the program.

Field theoretical approach to proton-nucleus reactions: II-Multiple-step excitation process

International Nuclear Information System (INIS)

Eiras, A.; Kodama, T.; Nemes, M.

1989-01-01

A field theoretical formulation to multiple step excitation process in proton-nucleus collision within the context of a relativistic eikonal approach is presented. A closed form expression for the double differential cross section can be obtained whose structure is very simple and makes the physics transparent. Glauber's formulation of the same process is obtained as a limit of ours and the necessary approximations are studied and discussed. (author) [pt

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.

Comparative study of adsorption properties of Turkish fly ashes II. The case of chromium (VI) and cadmium (II)

International Nuclear Information System (INIS)

Bayat, Belgin

2002-01-01

The purpose of the study described in this paper was to compare the removal of Cr(VI) and Cd(II) from an aqueous solution using two different Turkish fly ashes; Afsin-Elbistan and Seyitomer as adsorbents. The influence of four parameters (contact time, solution pH, initial metal concentration in solution and ash quality) on the removal at 20±2 deg. C was studied. Fly ashes were found to have a higher adsorption capacity for the adsorption of Cd(II) as compared to Cr(VI) and both Cr(VI) and Cd(II) required an equilibrium time of 2 h. The adsorption of Cr(VI) was higher at pH 4.0 for Afsin-Elbistan fly ash (25.46%) and pH 3.0 for Seyitomer fly ash (30.91%) while Cd(II) was adsorbed to a greater extent (98.43% for Afsin-Elbistan fly ash and 65.24% for Seyitomer fly ash) at pH 7.0. The adsorption of Cd(II) increased with an increase in the concentrations of these metals in solution while Cr(VI) adsorption decreased by both fly ashes. The lime (crystalline CaO) content in fly ash seemed to be a significant factor in influencing Cr(VI) and Cd(II) ions removal. The linear forms of the Langmuir and Freundlich equations were utilised for experiments with metal concentrations of 55±2 mg/l for Cr(VI) and 6±0.2 mg/l for Cd(II) as functions of solution pH (3.0-8.0). The adsorption of Cr(VI) on both fly ashes was not described by both the Langmuir and Freundlich isotherms while Cd(II) adsorption on both fly ashes satisfied only the Langmuir isotherm model. The adsorption capacities of both fly ashes were nearly three times less than that of activated carbon for the removal of Cr(VI) while Afsin-Elbistan fly ash with high-calcium content was as effective as activated carbon for the removal of Cd(II). Therefore, there are possibilities for use the adsorption of Cd(II) ions onto fly ash with high-calcium content in practical applications in Turkey

A Century of Gestalt Psychology in Visual Perception: II. Conceptual and Theoretical Foundations

Science.gov (United States)

Wagemans, Johan; Feldman, Jacob; Gepshtein, Sergei; Kimchi, Ruth; Pomerantz, James R.; van der Helm, Peter A.; van Leeuwen, Cees

2012-01-01

Our first review article (Wagemans et al., 2012) on the occasion of the centennial anniversary of Gestalt psychology focused on perceptual grouping and figure-ground organization. It concluded that further progress requires a reconsideration of the conceptual and theoretical foundations of the Gestalt approach, which is provided here. In…

Neutronics and thermohydraulics of the reactor C.E.N.E. Part II; Analisis neutronico y termohidraulico del reactor C.E.N.E. Parte II

Energy Technology Data Exchange (ETDEWEB)

Caro, R

1976-07-01

In this report the analysis of neutronics thermohydraulics and shielding of the 10 HWt swimming pool reactor C.E.N.E is included. In each of these chapters is given a short description of the theoretical model used, along with the theoretical versus experimental checking carried out, whenever possible, with the reactors JEN-I and JEN-II of Junta de Energia Nuclear. (Author) 11 refs.

For a new dialogue between theoretical and empirical studies in evo-devo

Directory of Open Access Journals (Sweden)

Giuseppe eFusco

2015-08-01

Full Text Available Despite its potentially broad scope, current evo-devo research is largely dominated by empirical developmental studies, whereas comparably little role is played by theoretical research. I argue that this represents an obstacle to a wider appreciation of evo-devo and its integration within a more comprehensive evolutionary theory, and that this situation is causally linked to a limited exchange between theoretical and experimental studies in evo-devo. I discuss some features of current theoretical work in evo-devo, highlighting some possibly concurring impediments to an effective dialogue with experimental studies. Finally, I advance two suggestions for enhancing fruitful cross-fertilization between theoretical and empirical studies in evo-devo: i to broaden the scope of evo-devo beyond its current conceptualization, teaming up with other variational approaches to the study of evolution, and ii to develop more effective forms of scientific interaction and communication.

Structure and magnetic properties of the Al1-xGaxFeO3 family of oxides: A combined experimental and theoretical study

International Nuclear Information System (INIS)

Saha, Rana; Shireen, Ajmala; Bera, A.K.; Shirodkar, Sharmila N.; Sundarayya, Y.; Kalarikkal, Nandakumar; Yusuf, S.M.; Waghmare, Umesh V.; Sundaresan, A.; Rao, C.N.R

2011-01-01

Magnetic properties of the Al 1-x Ga x FeO 3 family of oxides crystallizing in a non-centrosymmetric space group have been investigated in detail along with structural aspects by employing X-ray and neutron diffraction, Moessbauer spectroscopy and other techniques. The study has revealed the occurrence of several interesting features related to unit cell parameters, site disorder and ionic size. Using first-principles density functional theory based calculations, we have attempted to understand how magnetic ordering and related properties in these oxides depend sensitively on disorder at the cation site. The origin and tendency of cations to disorder and the associated properties are traced to the local structure and ionic sizes. -- Graphical abstract: We have studied both experimentally and theoretically the important role of disorder at the cation site on magnetic and related properties of the Al 1-x Ga x FeO 3 family of oxides crystallizing in a non-centrosymmetric space group. Display Omitted Research highlights: → Interesting observations on cation site disorder, cell parameters and ionic size. → Cation site disorder explains magnetic ordering. → Demonstrates the importance of the A-site cations.

Partial Discharge Tests using the Cigré II method

DEFF Research Database (Denmark)

Casale, M. Di Lorenzo del; Schifani, R.; Holbøll, Joachim

2000-01-01

In this paper, the results of an experimental project on insulating material aging, performed in both Denmark and Italy, are reported. This study was concerned with partial discharge (PD) behavior at temperatures between 30 and 80°C using CIGRE method II. The material tested was a commercial...... polymethylmethacrylate (PMMA) which was chosen not for its good dielectric properties but rather because much of its discharge resistance data at ambient temperature is already well documented. A description is given of the theoretical and experimental methodology followed in this work. Mixed Weibull analysis techniques...... in terms of the PD amplitude and phase distribution characteristics were employed to distinguish the presence of different aging mechanisms. Such a difference was observed at 30 and at 80°C. At 30°C the analysis inferred a single discharge aging process acting until breakdown, while at 80°C the results...

M101: Spectral Observations of H II Regions and Their Physical Properties

Science.gov (United States)

Hu, Ning; Wang, Enci; Lin, Zesen; Kong, Xu; Cheng, Fuzhen; Fan, Zou; Fang, Guangwen; Lin, Lin; Mao, Yewei; Wang, Jing; Zhou, Xu; Zhou, Zhiming; Zhu, Yinan; Zou, Hu

2018-02-01

By using the Hectospec 6.5 m Multiple Mirror Telescope and the 2.16 m telescope of the National Astronomical Observatories, of the Chinese Academy of Sciences, we obtained 188 high signal-to-noise ratio spectra of {{H}} {{II}} regions in the nearby galaxy M101, which is the largest spectroscopic sample of {{H}} {{II}} regions for this galaxy so far. These spectra cover a wide range of regions on M101, which enables us to analyze two-dimensional distributions of its physical properties. The physical parameters are derived from emission lines or stellar continua, including stellar population age, electron temperature, oxygen abundance, etc. The oxygen abundances are derived using two empirical methods based on O3N2 and R 23 indicators, as well as the direct {T}e method when [{{O}} {{III}}] λ 4363 is available. By applying the harmonic decomposition analysis to the velocity field, we obtained a line-of-sight rotation velocity of 71 {km} {{{s}}}-1 and a position angle of 36°. The stellar age profile shows an old stellar population in the galaxy center and a relatively young stellar population in outer regions, suggesting an old bulge and a young disk. The oxygen abundance profile exhibits a clear break at ∼18 kpc, with a gradient of ‑0.0364 dex kpc‑1 in the inner region and ‑0.00686 dex kpc‑1 in the outer region. Our results agree with the “inside-out” disk growth scenario of M101.

Population II brown dwarfs and dark haloes

International Nuclear Information System (INIS)

Zinnecker, H.

1986-01-01

Opacity-limited fragmentation is investigated as a function of the dust-to-gas ratio and it is found that the characteristic protostellar mass Msub(*) is metallicity-dependent. This dependence is such that, for the low metallicity gas out of which the stars of Population II formed in the halo, Msub(*) is less than 0.1 M solar mass. If applicable, these theoretical considerations would predict that substellar masses have formed more frequently under the metal-poor conditions in the early Galaxy (Population II brown dwarfs). Thus the missing mass in the Galactic halo and in the dark haloes around other spirals may well reside in these metal-poor Population II brown dwarfs. (author)

Theoretical study of nuclear physics with strangeness at Nankai University

International Nuclear Information System (INIS)

Ning Pingzhi

2007-01-01

Theoretical study of nuclear physics with strangeness from the nuclear physics group at Nankai university is briefly introduced. Theoretical calculations on hyperon mean free paths in nuclear medium have been done. The other 4 topics in the area of strangeness nuclear physics are the effect of different baryon impurities in nucleus, the heavy flavored baryon hypernuclei, the eta-mesons in nuclear matter and the properties of kaonic nuclei. (authors)

Optimal estimation retrieval of aerosol microphysical properties from SAGE II satellite observations in the volcanically unperturbed lower stratosphere

Directory of Open Access Journals (Sweden)

T. Deshler

2010-05-01

distributions naturally differ from the correct bimodal values, the associated surface area (A and volume densities (V are, nevertheless, fairly accurately retrieved, except at values larger than 1.0 μm2 cm−3 (A and 0.05 μm3 cm−3 (V, where they tend to underestimate the true bimodal values. Due to the limited information content in the SAGE II spectral extinction measurements this kind of forward model error cannot be avoided here. Nevertheless, the retrieved uncertainties are a good estimate of the true errors in the retrieved integrated properties, except where the surface area density exceeds the 1.0 μm2 cm−3 threshold. When applied to near-global SAGE II satellite extinction measured in 1999 the retrieved OE surface area and volume densities are observed to be larger by, respectively, 20–50% and 10–40% compared to those estimates obtained by the SAGE~II operational retrieval algorithm. An examination of the OE algorithm biases with in situ data indicates that the new OE aerosol property estimates tend to be more realistic than previous estimates obtained from remotely sensed data through other retrieval techniques. Based on the results of this study we therefore suggest that the new Optimal Estimation retrieval algorithm is able to contribute to an advancement in aerosol research by considerably improving current estimates of aerosol properties in the lower stratosphere under low aerosol loading conditions.

Optimal estimation retrieval of aerosol microphysical properties from SAGE~II satellite observations in the volcanically unperturbed lower stratosphere

Science.gov (United States)

Wurl, D.; Grainger, R. G.; McDonald, A. J.; Deshler, T.

2010-05-01

differ from the correct bimodal values, the associated surface area (A) and volume densities (V) are, nevertheless, fairly accurately retrieved, except at values larger than 1.0 μm2 cm-3 (A) and 0.05 μm3 cm-3 (V), where they tend to underestimate the true bimodal values. Due to the limited information content in the SAGE II spectral extinction measurements this kind of forward model error cannot be avoided here. Nevertheless, the retrieved uncertainties are a good estimate of the true errors in the retrieved integrated properties, except where the surface area density exceeds the 1.0 μm2 cm-3 threshold. When applied to near-global SAGE II satellite extinction measured in 1999 the retrieved OE surface area and volume densities are observed to be larger by, respectively, 20-50% and 10-40% compared to those estimates obtained by the SAGE~II operational retrieval algorithm. An examination of the OE algorithm biases with in situ data indicates that the new OE aerosol property estimates tend to be more realistic than previous estimates obtained from remotely sensed data through other retrieval techniques. Based on the results of this study we therefore suggest that the new Optimal Estimation retrieval algorithm is able to contribute to an advancement in aerosol research by considerably improving current estimates of aerosol properties in the lower stratosphere under low aerosol loading conditions.

Synthesis and studies on Cu(II), Co(II), Ni(II) complexes of Knoevenagel β-diketone ligands

Science.gov (United States)

Sumathi, S.; Tharmaraj, P.; Sheela, C. D.; Anitha, C.

2012-11-01

Transition metal complexes of various acetylacetone based ligands of the type ML [where M = Cu(II), Ni(II), Co(II); L = 3-(aryl)-pentane-2,4-dione] have been synthesized. The structural features have been derived from their elemental analysis, magnetic susceptibility, molar conductance, IR, UV-Vis, 1H NMR, Mass and ESR spectral studies. Conductivity measurements reveal that all the complexes are non-electrolytic in nature. Spectroscopic and other analytical data of the complexes suggest octahedral geometry for other metal(II) complexes. The redox behavior of the copper(II) complexes have been studied by cyclic voltammetry. The free ligands and their metal complexes have been screened for their in vitro biological activities against the bacteria Pseudomonas aeruginosa, Escherichia coli and Staphylococcus aureus as well as the fungus Candida albicans by well diffusion method. The zone of inhibition value indicates that the most of the metal(II) complexes are found to possess increased activities compared to those of the free ligands. All synthesized compounds may serve as potential photoactive materials as indicated from their characteristic fluorescence properties. The second harmonic generation (SHG) efficiency of the ligands (L1-L3) was found to be considerable effect than that of urea and KDP (potassium dihydrogen phosphate).

Syntheses, experimental and theoretical studies on absorption/emission properties of pyrazoline-containing aryl/methoxy naphthyl substituents

Energy Technology Data Exchange (ETDEWEB)

Trilleras, Jorge; González-López, Edwin; León-Jaramillo, Jhair; Pérez-Gamboa, Alfredo; Puello-Polo, Esneyder, E-mail: jorgetrilleras@mail.uniatlantico.edu.co [Universidad del Atlántico (Colombia); Romo, Pablo; Ortíz, Alejandro; Quiroga, Jairo [Centre for Bioinformatics and Photonics, Cali (Colombia)

2018-05-01

5-Aryl-3-(2-methoxynaphthalen-6-yl)-1-phenylpyrazoline derivatives were synthesized starting from (E)-1-(3-aryl)-(2-methoxynaphthalen-6-yl)-prop-2-en-1-one and phenylhydrazine. The compounds were characterized by {sup 1} H and {sup 13}C nuclear magnetic resonance (NMR), elemental analyses and mass spectrometry. Some compounds showed promising luminescence properties in solution and in solid state; the absorption and emission characteristics were measured and the fluorescence quantum yield of two of the derivatives [4,5-dihydro-3-(2-methoxynaphthalen6-yl)-5-(3,4,5-trimethoxyphenyl)-1- phenyl-1H-pyrazoline and 5-(4-chlorophenyl)-4,5-dihydro3-(2-methoxynaphthalen-6-yl)-1-phenyl-1H- pyrazoline] were found to have excellent values compared to rhodamine B standard. Theoretical calculations at time-dependent density functional theory (TD-DFT) level are in agreement with the experimental measurements and are helpful to explain the electronic behavior. (author)

Theoretical investigation, biological evaluation and VEGFR2 kinase studies of metal(II) complexes derived from hydrotris(methimazolyl)borate.

Science.gov (United States)

Jayakumar, S; Mahendiran, D; Srinivasan, T; Mohanraj, G; Kalilur Rahiman, A

2016-02-01

The reaction of soft tripodal scorpionate ligand, sodium hydrotris(methimazolyl)borate with M(ClO4)2·6H2O [MMn(II), Ni(II), Cu(II) or Zn(II)] in methanol leads to the cleavage of B-N bond followed by the formation of complexes of the type [M(MeimzH)4](ClO4)2·H2O (1-4), where MeimzH=methimazole. All the complexes were fully characterized by spectro-analytical techniques. The molecular structure of the zinc(II) complex (4) was determined by X-ray crystallography, which supports the observed deboronation reaction in the scorpionate ligand with tetrahedral geometry around zinc(II) ion. The electronic spectra of complexes suggested tetrahedral geometry for manganese(II) and nickel(II) complexes, and square-planar geometry for copper(II) complex. Frontier molecular orbital analysis (HOMO-LUMO) was carried out by B3LYP/6-31G(d) to understand the charge transfer occurring in the molecules. All the complexes exhibit significant antimicrobial activity against Gram (-ve) and Gram (+ve) bacterial as well as fungal strains, which are quite comparable to standard drugs streptomycin and clotrimazole. The copper(II) complex (3) showed excellent free radical scavenging activity against DPPH in all concentration with IC50 value of 30μg/mL, when compared to the other complexes. In the molecular docking studies, all the complexes showed hydrophobic, π-π and hydrogen bonding interactions with BSA. The cytotoxic activity of the complexes against human hepatocellular liver carcinoma (HepG2) cells was assessed by MTT assay, which showed exponential responses toward increasing concentration of complexes. Copyright © 2015 Elsevier B.V. All rights reserved.

Highly pressurized partially miscible liquid-liquid flow in a micro-T-junction. II. Theoretical justifications and modeling

Science.gov (United States)

Qin, Ning; Wen, John Z.; Ren, Carolyn L.

2017-04-01

This is the second part of a two-part study on a partially miscible liquid-liquid flow (carbon dioxide and deionized water) that is highly pressurized and confined in a microfluidic T-junction. In the first part of this study, we reported experimental observations of the development of flow regimes under various flow conditions and the quantitative characteristics of the drop flow including the drop length, after-generation drop speed, and periodic spacing development between an emerging drop and the newly produced one. Here in part II we provide theoretical justifications to our quantitative studies on the drop flow by considering (1) C O2 hydration at the interface with water, (2) the diffusion-controlled dissolution of C O2 molecules in water, and (3) the diffusion distance of the dissolved C O2 molecules. Our analyses show that (1) the C O2 hydration at the interface is overall negligible, (2) a saturation scenario of the dissolved C O2 molecules in the vicinity of the interface will not be reached within the contact time between the two fluids, and (3) molecular diffusion does play a role in transferring the dissolved molecules, but the diffusion distance is very limited compared with the channel geometry. In addition, mathematical models for the drop length and the drop spacing are developed based on the observations in part I, and their predictions are compared to our experimental results.

Biosorption optimization of lead(II), cadmium(II) and copper(II) using response surface methodology and applicability in isotherms and thermodynamics modeling

International Nuclear Information System (INIS)

Singh, Rajesh; Chadetrik, Rout; Kumar, Rajender; Bishnoi, Kiran; Bhatia, Divya; Kumar, Anil; Bishnoi, Narsi R.; Singh, Namita

2010-01-01

The present study was carried out to optimize the various environmental conditions for biosorption of Pb(II), Cd(II) and Cu(II) by investigating as a function of the initial metal ion concentration, temperature, biosorbent loading and pH using Trichoderma viride as adsorbent. Biosorption of ions from aqueous solution was optimized in a batch system using response surface methodology. The values of R 2 0.9716, 0.9699 and 0.9982 for Pb(II), Cd(II) and Cu(II) ions, respectively, indicated the validity of the model. The thermodynamic properties ΔG o , ΔH o , ΔE o and ΔS o by the metal ions for biosorption were analyzed using the equilibrium constant value obtained from experimental data at different temperatures. The results showed that biosorption of Pb(II) ions by T. viride adsorbent is more endothermic and spontaneous. The study was attempted to offer a better understating of representative biosorption isotherms and thermodynamics with special focuses on binding mechanism for biosorption using the FTIR spectroscopy.

Biosorption optimization of lead(II), cadmium(II) and copper(II) using response surface methodology and applicability in isotherms and thermodynamics modeling

Energy Technology Data Exchange (ETDEWEB)

Singh, Rajesh; Chadetrik, Rout; Kumar, Rajender; Bishnoi, Kiran; Bhatia, Divya; Kumar, Anil [Department of Environmental Science and Engineering, Guru Jambheshwar University of Science and Technology, Hisar 125001, Haryana (India); Bishnoi, Narsi R., E-mail: nrbishnoi@gmail.com [Department of Environmental Science and Engineering, Guru Jambheshwar University of Science and Technology, Hisar 125001, Haryana (India); Singh, Namita [Department of Bio and Nanotechnology, Guru Jambheshwar University of Science and Technology, Hisar 125001, Haryana (India)

2010-02-15

The present study was carried out to optimize the various environmental conditions for biosorption of Pb(II), Cd(II) and Cu(II) by investigating as a function of the initial metal ion concentration, temperature, biosorbent loading and pH using Trichoderma viride as adsorbent. Biosorption of ions from aqueous solution was optimized in a batch system using response surface methodology. The values of R{sup 2} 0.9716, 0.9699 and 0.9982 for Pb(II), Cd(II) and Cu(II) ions, respectively, indicated the validity of the model. The thermodynamic properties {Delta}G{sup o}, {Delta}H{sup o}, {Delta}E{sup o} and {Delta}S{sup o} by the metal ions for biosorption were analyzed using the equilibrium constant value obtained from experimental data at different temperatures. The results showed that biosorption of Pb(II) ions by T. viride adsorbent is more endothermic and spontaneous. The study was attempted to offer a better understating of representative biosorption isotherms and thermodynamics with special focuses on binding mechanism for biosorption using the FTIR spectroscopy.

Efeito da hibridização de montmorilonita e celulose II sobre as propriedades mecânicas de nanocompósitos de borracha natural Effect of montmorillonite and cellulose II hybridization on mechanical properties of natural rubber nanocomposites

Directory of Open Access Journals (Sweden)

Roberta M. Mariano

2013-01-01

Full Text Available Nanocompósitos híbridos de borracha natural (NR com argila mineral montmorilonita (MMT e celulose II (CEL II foram obtidos partindo de látex elastomérico, xantato de celulose e suspensão aquosa de MMT. O conteúdo de MMT foi variado de 1 a 5 phr (per hundred resin e a quantidade de celulose II utilizada foi mantida constante em 15 phr. Foi comprovada por microscopia eletrônica de transmissão (TEM a formação de nanocompósitos, na ausência e presença de xantato de celulose, mostrando a eficiência da técnica utilizada. Além do resultado de TEM, a viscosidade e relaxação Mooney, e propriedades mecânicas foram estudadas em todas as composições desenvolvidas. A adição da argila mineral promoveu aumento nas propriedades mecânicas estudadas, sendo que o aumento na viscosidade Mooney e a redução na capacidade de relaxação indicaram boa interação entre a montmorilonita e o sistema NR/CEL II.Hybrid nanocomposites of natural rubber (NR, clay (MMT and cellulose II (CEL II were obtained with elastomeric latex, cellulose xanthate and aqueous suspension of the clay. The content of MMT varied from 1 to 5 phr (per hundred resin while cellulose II was kept as 15 phr. The formation of nanocomposites from co-coagulation of natural rubber latex and MMT aqueous suspension, in the presence and absence of cellulose xanthate, was confirmed by transmission electron microscopy (TEM, thus showing the efficiency of the technique used. In addition to the TEM investigation, all compositions were studied with measurements of the Mooney viscosity and relaxation and mechanical properties. The MMT addition improved the mechanical properties, causing an increase in Mooney viscosity and a reduction in relaxation capability, which indicate a good interaction between MMT and NR/CEL II system.

Composition gradients across spiral galaxies II. The stellar mass limit

International Nuclear Information System (INIS)

Shields, G.A.; Tinsley, B.M.

1976-01-01

The equivalent width of the Hβ emission from H ii regions in spiral galaxies increases with distance from the nucleus. This W (Hβ) gradient is interpreted in terms of a radial gradient in the temperature of the hottest exciting stars. (T/subu/). From Searle's observations of M101, an increase Δ log T/subu/=0.02--0.13 from the intermediate to outermost spiral arms of M101 is inferred. There is also a radial decrease in the metal abundance (Z) across M101, and the T/subu/ gradient is consistent with the prediction of Kahn's recent theory that the upper mass limit for star formation should be smaller in regions of high Z. It is noted also that, even in the absence of changes in the upper mass limit, a T/subu/ gradient is expected because metal-rich stars of given mass have smaller effective temperatures. Several observational and theoretical improvements are needed before firm conclusions can be drawn, but it is clear that the presence of a T/subu/ gradient may lead to several important systematic changes in the interpretation of gradients in the properties of H ii regions across galaxies. A T/subu/ gradient reduces the Z gradient that is inferred from emission-line ratios, and it may help to explain why O ii is strong in the innermost regions where O iii is weak. A T/subu/ gradient may also partly camouflage a helium abundance gradient

Material correlations and models for the irradiation behavior of fissile and fertile material in SNR-300, Mark-II and KNK II, third core

International Nuclear Information System (INIS)

Fenneker; Steinmetz; Toebbe

1986-07-01

The report contains the material correlations and models used in the fuel pin design code IAMBUS for the irradiation behavior of PuO 2 -UO 2 fissile materials and UO 2 fertile materials of the SNR-300 Mark-II reload and the KNK II third core. They are applicable for pellet densities of more than 90 % of the theoretical density. The presented models of the fuel behavior and the applied material correlations have been derived either from single experiments or from the comparison of theoretically predicted integral fuel behavior with the results of fuel pin irradiation experiments. The material correlations have been examined and extended in the frame of the collaborations INTERATOM/KWU and INTERATOM/KfK. French and British results were included, when available from the European fast reactor knowledge exchange [de

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.

Evaluation of Type II Fast Packs for Electrostatic Discharge Properties.

Science.gov (United States)

1983-08-01

34 x 8" x 1 3/4") consisting of a reclosable cushioned carrier which mates into an outer fiberboard sleeve. A cushioning insert is used consisting of a... RECLOSABLE CUSHIONED CARRIER TEST LOAD FIGURE 1: Cancel Caddy Pack * CONVOLUTED 4* CUSHIONED I FIGURE 2: Type II Fast Pack (PPP-B-1672) TYPE II FAST PACK

A curcumin-based TPA four-branched copper(II) complex probe for in vivo early tumor detection

Energy Technology Data Exchange (ETDEWEB)

Pi, Zongxin [Department of Chemical and Chemical Engineering, Hefei Normal University, Hefei 230001 (China); Wang, Jiafeng; Jiang, Bo [Department of Pharmacy, Anhui University of Chinese Medicine, Hefei 230038 (China); Cheng, Gang [Department of Chemical and Chemical Engineering, Hefei Normal University, Hefei 230001 (China); Zhou, Shuangsheng, E-mail: zshuangsheng@126.com [Department of Pharmacy, Anhui University of Chinese Medicine, Hefei 230038 (China); Center of Modern Experimental Technology, Anhui University, Hefei 230038 (China)

2015-01-01

A multibranched Cu(II) complex CuL{sub 2} curcumin-based was synthesized and characterized by single-crystal X-ray diffraction analysis. The photophysical properties of the complex have been investigated both experimentally and theoretically. The results show that the target complex exhibits higher quantum yield and larger two-photon absorption (TPA) cross-section in the near infrared (NIR) region compared with its free ligand. The cell imaging studies in vitro and in vivo reveal that the complex shows good photostability and excellent tumor targeting capability to tested cancerous cells, which can be potentially used for early tumor detection. - Graphical abstract: A multibranched Cu(II) complex was prepared from curcumin. The photophysical properties of the obtained complex have been investigated. The results exhibit that the complex has high capability to test cancerous cells and can distinguish between the cancerous and noncancerous cells, which should be potentially used for early tumor detection. - Highlights: • A novel multi-branched copper complex was synthesized. • The obtained compounds exhibited obvious TPA in high polar solvents. • The complex is a low toxicity at low-micromolar concentrations. • The complex exhibits larger TPA cross-section and brighter TPF imaging. • The complex has excellent targeting capability to tested cancerous cells.

The adherence of aluminide coatings on MANET II stainless steel and their effect on its mechanical properties

International Nuclear Information System (INIS)

Sample, T.; Fenici, P.; Kolbe, H.; Orecchia, L.

1994-01-01

This paper describes the production and testing of two different aluminide coatings on the surface of MANET II stainless steel. The coatings were produced by heat treatment of a pure aluminium layer (∼ 100 μm) which had been deposited by vacuum plasma spray. Series 1 coatings were produced by a single heat treatment (1023 K/2h) while series 2 coatings were produced by two consecutive heat treatments (1348 K/30 min, 1023 K/2h). Series 1 coatings were ∼ 120 μm thick, richer in aluminium and harder than series 2 coatings which formed two layers of ∼ 120 μm each. Due to their softer character, series 2 coatings exhibited a greater resistance to cracking under cyclic testing than series 1 coatings. Tensile tests of coated specimens indicated that the coating procedures did not degrade the mechanical properties of the bulk MANET II. (author) 8 refs.; 3 figs.; 3 tabs

Column Chromatography Of Co(II), Zn(II) And Eu(III) Using Pistachio Shell And Different Mobile Phases

Energy Technology Data Exchange (ETDEWEB)

Abdel-Fattah, A A [Nuclear Chemistry Department, Radioisotopes Production Division, Hot Laboratories Centre, Atomic Energy Authority, Cairo (Egypt)

2009-07-01

Pistachio shell particles (0.5-1 mm) have been applied as the stationary phase for studying the column chromatography of Co(II), Zn(II) and Eu(III) at room temperature; 26{sup +}-{sup 1}oC. This solid sorbent has been characterized by thermogravimetric analysis, infra-red spectroscopy and X-ray diffraction. Its surface area and percent of swelling have been also determined. Different eluting agents have been used for eluting the sorbed elements. The elution curves have been done from which the distribution coefficients (K{sub d}), number of theoretical plates (N) and heights equivalent to theoretical plates (H) have been determined. Column performance studies have been conducted for a representative system under certain experimented conditions and Van Deemter equation has been applied. Thermodynamic studies have been applied and thermodynamic functions ( {delta}G{sup 0} ,{delta}H{sup 0} and{delta} S{sup 0}) have been calculated for this representative system by determining K{sub d} at three different room temperatures (18, 26 and 37{sup +}-{sup 1o}C)

Metaphor and the 'Emergent Property' Problem: A Relevance-Theoretic Approach

Directory of Open Access Journals (Sweden)

Robyn Carston

2008-08-01

Full Text Available The interpretation of metaphorical utterances often results in the attribution of emergent properties; these are properties which are neither standardly associated with the individual constituents of the utterance in isolation nor derivable by standard rules of semantic composition. For example, an utterance of ‘Robert is a bulldozer’ may be understood as attributing to Robert such properties as single-mindedness, insistence on having things done in his way, and insensitivity to the opinions/feelings of others, although none of these is included in the encyclopaedic information associated with bulldozers (earth-clearing machines. An adequate pragmatic account of metaphor interpretation must provide an explanation of the processes through which emergent properties are derived. In this paper, we attempt to develop an explicit account of the derivation process couched within the framework of relevance theory. The key features of our account are: (a metaphorical language use is taken to lie on a continuum with other cases of loose use, including hyperbole; (b metaphor interpretation is a wholly inferential process, which does not require associative mappings from one domain (e.g. machines to another (e.g. human beings; (c the derivation of emergent properties involves no special interpretive mechanisms not required for the interpretation of ordinary, literal utterances.

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

Zn(II) coordination polymers with flexible V-shaped dicarboxylate ligand: Syntheses, helical structures and properties

Energy Technology Data Exchange (ETDEWEB)

Li, Lin [School of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang 330063 (China); Liu, Chong-Bo, E-mail: cbliu@nchu.edu.cn [School of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang 330063 (China); Yang, Gao-Shan [School of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang 330063 (China); Xiong, Zhi-Qiang [Center for Analysis and Testing, Nanchang Hangkong University, Nanchang 330063 (China); Liu, Hong [School of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang 330063 (China); Wen, Hui-Liang [State Key Laboratory of Food Science and Technology, Nanchang University, Nanchang 330047 (China)

2015-11-15

Hydrothermal reactions of 2,2′-[hexafluoroisopropylidenebis(p-phenyleneoxy)]diacetic acid (H{sub 2}L) and zinc ions in the presence of N-donor ancillary ligands afford four novel coordination polymers, namely, [Zn{sub 2}(μ{sub 2}-OH)(μ{sub 4}-O){sub 0.5}(L)]·0.5H{sub 2}O (1), [Zn(L)(2,2′-bipy)(H{sub 2}O)] (2), [Zn{sub 3}(L){sub 3}(phen){sub 2}]·H{sub 2}O (3) and [Zn{sub 2}(L){sub 2}(4,4′-bipy)] (4) (2,2′-bipy=2,2′-bipyridine; 4,4′-bipy=4,4′-bipyridine; phen=1,10-phenanthroline). Their structures have been determined by single-crystal X-ray diffraction analyses, elemental analyses, IR spectra, powder X-ray diffraction (PXRD), and thermogravimetric (TG) analyses. Complex 1 shows a 3-D clover framework consisting of [Zn{sub 4}(µ{sub 4}-O)(µ{sub 2}-OH){sub 2}]{sup 4+} clusters, and exhibits a novel (3,8)-connected topological net with the Schläfli symbol of {3·4·5}{sub 2}{3"4·4"4·5"2·6"6·7"1"0·8"2}, and contains double-stranded and two kinds of meso-helices. 2 displays a helical chain structure, which is further extended via hydrogen bonds into a 3-D supramolecular structure with meso-helix chains. 3 displays a 2-D {4"4·6"2} parallelogram structure, which is further extended via hydrogen bonds into a 3-D supramolecular structure with single-stranded helical chains. 4 shows a 2-D {4"4·6"2} square structure with left- and right-handed helical chains. Moreover, the luminescent properties of 1–4 have been investigated. - Graphical abstract: Four new Zn(II) coordination polymers with helical structures based on flexible V-shaped dicarboxylate ligand have been synthesized and structurally characterized. Photoluminescent properties have been investigated. - Highlights: • Four novel Zn(II) coordination polymers with V-shaped ligand were characterized. • Complexes 1–4 show diverse intriguing helical characters. • Fluorescence properties of complexes 1–4 were investigated.

Theoretical Physics Division progress report

International Nuclear Information System (INIS)

1989-01-01

The research areas covered in this report are solid state and quantum physics, theoretical metallurgy, fuel modelling and reactor materials, statistical physics and the theory of fluids. Attention is drawn to a number of items: (i) the application of theories of aerosol behaviour to the interpretation of conditions in the cover-gas space of a fast reactor; (ii) studies in non-linear dynamics, dynamical instabilities and chaotic behaviour covering for example, fluid behaviour in Taylor-Couette experiments, non-linear behaviour in electronic circuits and reaction-diffusion systems; (iii) the development of finite element computational techniques to describe the periodic behaviour of a system after a Hopf bifurcation and in simulating solidification processes; (iv) safety assessment of disposal concepts for low- and intermediate-level radioactive wastes. (U.K.)

Electric field obtained from an elliptic critical-state model for anisotropic type-II superconductors

Energy Technology Data Exchange (ETDEWEB)

Romero-Salazar, C., E-mail: cromeros@ifuap.buap.mx; Hernández-Flores, O.A.

2016-02-15

Highlights: • An anisotropic critical state model that incorporates a non-zero electric field is proposed. • The critical current density is driven by the electric field. • To determinate the magnetic properties is not required a material law for the electric field magnitude. - Abstract: The conventional elliptic critical-state models (ECSM) establish that the electric field vector is zero when it flows a critical current density in a type-II superconductor. This proposal incorporates a finite electric field on the ECSM to study samples with anisotropic-current-carrying capacity. Our theoretical scheme has the advantage of being able to dispense of a material law which drives the electric field magnitude, however, it does not consider the magnetic history of the superconductor.

Theoretical status of baryon magnetic moments

Science.gov (United States)

Franklin, Jerrold

1989-05-01

This talk given at the Eighth International Symposium on High-Energy Spin Physics in Minneapolis, Minnesota (September 12-17, 1988), is a short summary of theoretical results for baryon magnetic moments. Results from the static bag model and pion exchange effects are summarized and compared with experimental data. A list of references for various models and properties effecting the baryon magnetic moments is given at the end of the article. (AIP)

Theoretical status of baryon magnetic moments

International Nuclear Information System (INIS)

Franklin, J.

1989-01-01

This talk given at the Eighth International Symposium on High-Energy Spin Physics in Minneapolis, Minnesota (September 12--17, 1988), is a short summary of theoretical results for baryon magnetic moments. Results from the static bag model and pion exchange effects are summarized and compared with experimental data. A list of references for various models and properties effecting the baryon magnetic moments is given at the end of the article

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

Science.gov (United States)

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

2018-03-01

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

Theoretical evaluation of the detectability of random lesions in bayesian emission reconstruction

International Nuclear Information System (INIS)

Qi, Jinyi

2003-01-01

Detecting cancerous lesion is an important task in positron emission tomography (PET). Bayesian methods based on the maximum a posteriori principle (also called penalized maximum likelihood methods) have been developed to deal with the low signal to noise ratio in the emission data. Similar to the filter cut-off frequency in the filtered backprojection method, the prior parameters in Bayesian reconstruction control the resolution and noise trade-off and hence affect detectability of lesions in reconstructed images. Bayesian reconstructions are difficult to analyze because the resolution and noise properties are nonlinear and object-dependent. Most research has been based on Monte Carlo simulations, which are very time consuming. Building on the recent progress on the theoretical analysis of image properties of statistical reconstructions and the development of numerical observers, here we develop a theoretical approach for fast computation of lesion detectability in Bayesian reconstruction. The results can be used to choose the optimum hyperparameter for the maximum lesion detectability. New in this work is the use of theoretical expressions that explicitly model the statistical variation of the lesion and background without assuming that the object variation is (locally) stationary. The theoretical results are validated using Monte Carlo simulations. The comparisons show good agreement between the theoretical predications and the Monte Carlo results

Theoretical Insight of Physical Adsorption for a Single-Component Adsorbent + Adsorbate System: I. Thermodynamic Property Surfaces

KAUST Repository

Chakraborty, Anutosh

2009-02-17

Thermodynamic property surfaces for a single-component adsorbent + adsorbate system are derived and developed from the viewpoint of classical thermodynamics, thermodynamic requirements of chemical equilibrium, Gibbs law, and Maxwell relations. They enable us to compute the entropy and enthalpy of the adsorbed phase, the isosteric heat of adsorption, specific heat capacity, and the adsorbed phase volume thoroughly. These equations are very simple and easy to handle for calculating the energetic performances of any adsorption system. We have shown here that the derived thermodynamic formulations fill up the information gap with respect to the state of adsorbed phase to dispel the confusion as to what is the actual state of the adsorbed phase. We have also discussed and established the temperature-entropy diagrams of (i) CaCl 2-in-silica gel + water system for cooling applications, and (ii) activated carbon (Maxsorb III) + methane system for gas storage. © Copyright 2009 American Chemical Society.

Theoretical studies on the electronic structures and spectral properties of a series of bis-cyclometalated iridium(III) complexes using density functional theory

Energy Technology Data Exchange (ETDEWEB)

Han, Deming [International Joint Research Center for Nanophotonics and Biophotonics, School of Life Science and Technology, Changchun University of Science and Technology, Changchun 130022 (China); Zhang, Gang [State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023 (China); Cai, Hongxing; Zhang, Xihe [International Joint Research Center for Nanophotonics and Biophotonics, School of Science, Changchun University of Science and Technology, Changchun 130022 (China); Zhao, Lihui, E-mail: zhaolihui@yahoo.com [International Joint Research Center for Nanophotonics and Biophotonics, School of Life Science and Technology, Changchun University of Science and Technology, Changchun 130022 (China)

2013-06-15

We report a quantum-chemistry study of electronic structures and spectral properties of four Ir(III) complexes Ir[2-(2,4-di-X-phenyl)pyridine]{sub 2}(picolinate), where X=–CH{sub 3} (1), –H (2), –CN (3), –NO{sub 2} (4). The absorption and emission spectra were calculated based on the optimized ground state and excited state geometries, respectively, by means of the time-dependent density functional theory (TDDFT). The effect from the electron-withdrawing and electron-donating substituents on charge injection, transport, absorption, and phosphorescent properties has been investigated. The absorption and emission properties can be altered by the different electron-withdrawing and electron-donating groups. Besides, ionization potential (IP), electron affinities (EA) and reorganization energy (λ{sub hole/electron}) were obtained to evaluate the charge transfer and balance properties between hole and electron. The calculated results show that the different substitute groups affect the charge transfer rate and balance. It can be anticipated that the complexes 3 and 4 have good charge transport rates and balance between the hole and electron. -- Highlights: ► Four Ir(III) complexes have been theoretically investigated. ► The different substituents affect the charge transfer rate and balance. ► We design two candidate materials for OLEDs.

Theoretical studies on the electronic structures and spectral properties of a series of bis-cyclometalated iridium(III) complexes using density functional theory

International Nuclear Information System (INIS)

Han, Deming; Zhang, Gang; Cai, Hongxing; Zhang, Xihe; Zhao, Lihui

2013-01-01

We report a quantum-chemistry study of electronic structures and spectral properties of four Ir(III) complexes Ir[2-(2,4-di-X-phenyl)pyridine] 2 (picolinate), where X=–CH 3 (1), –H (2), –CN (3), –NO 2 (4). The absorption and emission spectra were calculated based on the optimized ground state and excited state geometries, respectively, by means of the time-dependent density functional theory (TDDFT). The effect from the electron-withdrawing and electron-donating substituents on charge injection, transport, absorption, and phosphorescent properties has been investigated. The absorption and emission properties can be altered by the different electron-withdrawing and electron-donating groups. Besides, ionization potential (IP), electron affinities (EA) and reorganization energy (λ hole/electron ) were obtained to evaluate the charge transfer and balance properties between hole and electron. The calculated results show that the different substitute groups affect the charge transfer rate and balance. It can be anticipated that the complexes 3 and 4 have good charge transport rates and balance between the hole and electron. -- Highlights: ► Four Ir(III) complexes have been theoretically investigated. ► The different substituents affect the charge transfer rate and balance. ► We design two candidate materials for OLEDs

Heater test planning for the Near Surface Test Facility at the Hanford reservation. Volume II. Appendix

International Nuclear Information System (INIS)

DuBois, A.; Binnall, E.; Chan, T.; McEvoy, M.; Nelson, P.; Remer, J.

1979-04-01

Volume II contains the following information: theoretical support for radioactive waste storage projects - development of data analysis methods and numerical models; injectivity temperature profiling as a means of permeability characterization; geophysical holes at the Near Surface Test Facility (NSTF), Hanford; proposed geophysical and hydrological measurements at NSTF; suggestions for characterization of the discontinuity system at NSTF; monitoring rock property changes caused by radioactive waste storage using the electrical resistivity method; microseismic detection system for heated rock; Pasco Basin groundwater contamination study; a letter to Mark Board on Gable Mountain Faulting; report on hydrofracturing tests for in-situ stress measurement, NSTF, Hole DC-11, Hanford Reservation; and borehole instrumentation layout for Hanford Near Surface Test Facility

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...

Control of chemical dynamics by lasers: theoretical considerations.

Science.gov (United States)

Kondorskiy, Alexey; Nanbu, Shinkoh; Teranishi, Yoshiaki; Nakamura, Hiroki

2010-06-03

Theoretical ideas are proposed for laser control of chemical dynamics. There are the following three elementary processes in chemical dynamics: (i) motion of the wave packet on a single adiabatic potential energy surface, (ii) excitation/de-excitation or pump/dump of wave packet, and (iii) nonadiabatic transitions at conical intersections of potential energy surfaces. A variety of chemical dynamics can be controlled, if we can control these three elementary processes as we desire. For (i) we have formulated the semiclassical guided optimal control theory, which can be applied to multidimensional real systems. The quadratic or periodic frequency chirping method can achieve process (ii) with high efficiency close to 100%. Concerning process (iii) mentioned above, the directed momentum method, in which a predetermined momentum vector is given to the initial wave packet, makes it possible to enhance the desired transitions at conical intersections. In addition to these three processes, the intriguing phenomenon of complete reflection in the nonadiabatic-tunneling-type of potential curve crossing can also be used to control a certain class of chemical dynamics. The basic ideas and theoretical formulations are provided for the above-mentioned processes. To demonstrate the effectiveness of these controlling methods, numerical examples are shown by taking the following processes: (a) vibrational photoisomerization of HCN, (b) selective and complete excitation of the fine structure levels of K and Cs atoms, (c) photoconversion of cyclohexadiene to hexatriene, and (d) photodissociation of OHCl to O + HCl.

Quantum Wells, Wires and Dots Theoretical and Computational Physics of Semiconductor Nanostructures

CERN Document Server

Harrison, Paul

2011-01-01

Quantum Wells, Wires and Dots, 3rd Edition is aimed at providing all the essential information, both theoretical and computational, in order that the reader can, starting from essentially nothing, understand how the electronic, optical and transport properties of semiconductor heterostructures are calculated. Completely revised and updated, this text is designed to lead the reader through a series of simple theoretical and computational implementations, and slowly build from solid foundations, to a level where the reader can begin to initiate theoretical investigations or explanations of their

ON THE NONTHERMAL κ-DISTRIBUTED ELECTRONS IN PLANETARY NEBULAE AND H ii REGIONS: THE κ INDEX AND ITS CORRELATIONS WITH OTHER NEBULAR PROPERTIES

Energy Technology Data Exchange (ETDEWEB)

Zhang, Yong [Space Astronomy Laboratory, Faculty of Science, The University of Hong Kong, Pokfulam Road, Hong Kong (China); Zhang, Bing; Liu, Xiao-Wei, E-mail: zhangy96@hku.hk [Department of Astronomy, Peking University, Beijing 100871 (China)

2016-01-20

Recently, a suspicion arose that the free electrons in planetary nebulae (PNs) and H ii regions might have nonthermal energy distributions. In this scenario, a κ index is introduced to characterize the electron energy distributions, with smaller κ values indicating larger deviations from Maxwell–Boltzmann distributions. Assuming that this is the case, we determine the κ values for a sample of PNs and H ii regions by comparing the intensities of [O iii] collisionally excited lines and the hydrogen Balmer jump. We find the average κ indices of PNs and H ii regions to be 27 and 32, respectively. Correlations between the resultant κ values and various physical properties of the nebulae are examined to explore the potential origin of nonthermal electrons in photoionized gaseous nebulae. However, no positive result is obtained. Thus, the current analysis does not lend support to the idea that κ-distributed electrons are present in PNs and H ii regions.

Spectral properties of blazars. I. Objects observed in the far-ultraviolet. II. An X-ray observed sample

International Nuclear Information System (INIS)

Ghisellini, G.; Maraschi, L.; Treves, A.; Tanzi, E. G.; Milano Universita, Italy; CNR, Istituto di Fisica Cosmica, Milan, Italy)

1986-01-01

All blazars observed with the IUE are studied and shown to form a well-defined subgroup according to their spectral properties. These properties are discussed with respect to theoretical models and are compared with those of quasars. Radio, ultraviolet, and X-ray fluxes are used to construct composite spectral indices, and systematic differences between X-ray selected and otherwise selected objects are discussed. It is confirmed that X-ray selected objects have flatter overall spectra, and are therefore weaker radio emitters relative to their X-ray emission than objects selected otherwise. It is found that X-ray selected blazars have the same average X-ray luminosity as blazars selected otherwise and are underluminous at UV and radio frequencies. This finding is used to argue that the radio-weak, X-ray selected BL Lac objects are, in terms of space density, the dominant members of the blazar population. The results are interpreted in the framework of synchrotron emission models involving relativistic plasma jets. 134 references

Spectral properties of blazars. I. Objects observed in the far-ultraviolet. II. An X-ray observed sample

Energy Technology Data Exchange (ETDEWEB)

Ghisellini, G.; Maraschi, L.; Treves, A.; Tanzi, E. G.

1986-11-01

All blazars observed with the IUE are studied and shown to form a well-defined subgroup according to their spectral properties. These properties are discussed with respect to theoretical models and are compared with those of quasars. Radio, ultraviolet, and X-ray fluxes are used to construct composite spectral indices, and systematic differences between X-ray selected and otherwise selected objects are discussed. It is confirmed that X-ray selected objects have flatter overall spectra, and are therefore weaker radio emitters relative to their X-ray emission than objects selected otherwise. It is found that X-ray selected blazars have the same average X-ray luminosity as blazars selected otherwise and are underluminous at UV and radio frequencies. This finding is used to argue that the radio-weak, X-ray selected BL Lac objects are, in terms of space density, the dominant members of the blazar population. The results are interpreted in the framework of synchrotron emission models involving relativistic plasma jets. 134 references.

Embryonic Properties and Fetal Frontiers: Potential Life in U.S. Property Law(Proprietăţi embrionice şi frontiere fetale: viaţa potenţială în Legea proprietăţii a SUA

Directory of Open Access Journals (Sweden)

RISA CROMER

2009-04-01

Full Text Available Within the English common law tradition, there is a principle which prohibits property of the human body. Taking property to be a protean concept, this paper examines how property is defined and applied in recent legal disputes in the United States over "potential life" entities, such as embryos and fetuses. A brief genealogy of theoretical and common law approaches with respect to property of the body highlights an analysis of six U.S. legal cases in which sperm, zygotes, embryos and fetuses have become new legal subjects of property against the background of assisted reproductive technologies. This paper concludes that property can operate not just in order to privatize, commodify and circulate, but in order to bring "potential life" entities closer to people and deeper into relational networks.

Theory-Guided Materials Design of Multi-Phase Ti-Nb Alloys with Bone-Matching Elastic Properties

Directory of Open Access Journals (Sweden)

Jörg Neugebauer

2012-10-01

Full Text Available We present a scale-bridging approach for modeling the integral elasticresponse of polycrystalline composite that is based on a multi-disciplinary combination of(i parameter-free first-principles calculations of thermodynamic phase stability andsingle-crystal elastic stiffness; and (ii homogenization schemes developed forpolycrystalline aggregates and composites. The modeling is used as a theory-guidedbottom-up materials design strategy and applied to Ti-Nb alloys as promising candidatesfor biomedical implant applications. The theoretical results (i show an excellent agreementwith experimental data and (ii reveal a decisive influence of the multi-phase character ofthe polycrystalline composites on their integral elastic properties. The study shows thatthe results based on the density functional theory calculations at the atomistic level canbe directly used for predictions at the macroscopic scale, effectively scale-jumping severalorders of magnitude without using any empirical parameters.

A Century of Gestalt Psychology in Visual Perception II. Conceptual and Theoretical Foundations

OpenAIRE

Wagemans, Johan; Feldman, Jacob; Gepshtein, Sergei; Kimchi, Ruth; Pomerantz, James R.; van der Helm, Peter A.; van Leeuwen, Cees

2012-01-01

Our first review paper on the occasion of the centennial anniversary of Gestalt psychology focused on perceptual grouping and figure-ground organization. It concluded that further progress requires a reconsideration of the conceptual and theoretical foundations of the Gestalt approach, which is provided here. In particular, we review contemporary formulations of holism within an information-processing framework, allowing for operational definitions (e.g., integral dimensions, emergent feature...

RELATIVISTIC HEAVY ION PHYSICS: A THEORETICAL OVERVIEW.

Energy Technology Data Exchange (ETDEWEB)

KHARZEEV,D.

2004-03-28

This is a mini-review of recent theoretical work in the field of relativistic heavy ion physics. The following topics are discussed initial conditions and the Color Glass Condensate; approach to thermalization and the hydrodynamic evolution; hard probes and the properties of the Quark-Gluon Plasma. Some of the unsolved problems and potentially promising directions for future research are listed as well.

Neutrinos from type-II supernovae and the neutrino-driven supernova mechanism

International Nuclear Information System (INIS)

Janka, H.T.

1996-01-01

Supernova 1987A has confirmed fundamental aspects of our theoretical view of type-II supernovae: Type-II supernovae are a consequence of the collapse of the iron core of a massive evolved star and lead to the formation of a neutron star or black hole. This picture is most strongly supported by the detection of electron antineutrinos in the IMB and Kamiokande II experiments in connection with SN 1987A. However, the mechanism causing the supernova explosion is not yet satisfactorily understood. In this paper the properties of the neutrino emission from supernovae and protoneutron stars will be reviewed; analytical estimates will be derived and results of numerical simulations will be shown. It will be demonstrated that the spectral distributions of the emitted neutrinos show clear and systematic discrepancies compared with thermal (black body-type) emission. This must be taken into account when neutrino observations from supernovae are to be interpreted, or when implications of the neutrino emission on nucleosynthesis processes in mantle and envelope of the progenitor star are to be investigated. Furthermore, the influence of neutrinos on the supernova dynamics will be discussed, in particular their crucial role in causing the explosion by Wilson's neutrino-driven delayed mechanism. Possible implications of convection inside the newly born neutron star and between surface and the supernova shock will be addressed and results of multi-dimensional simulations will be presented. (author) 7 figs., 1 tab., refs

Neutrinos from type-II supernovae and the neutrino-driven supernova mechanism

Energy Technology Data Exchange (ETDEWEB)

Janka, H T [Max-Planck-Institut fuer Astrophysik, Garching (Germany)

1996-11-01

Supernova 1987A has confirmed fundamental aspects of our theoretical view of type-II supernovae: Type-II supernovae are a consequence of the collapse of the iron core of a massive evolved star and lead to the formation of a neutron star or black hole. This picture is most strongly supported by the detection of electron antineutrinos in the IMB and Kamiokande II experiments in connection with SN 1987A. However, the mechanism causing the supernova explosion is not yet satisfactorily understood. In this paper the properties of the neutrino emission from supernovae and protoneutron stars will be reviewed; analytical estimates will be derived and results of numerical simulations will be shown. It will be demonstrated that the spectral distributions of the emitted neutrinos show clear and systematic discrepancies compared with thermal (black body-type) emission. This must be taken into account when neutrino observations from supernovae are to be interpreted, or when implications of the neutrino emission on nucleosynthesis processes in mantle and envelope of the progenitor star are to be investigated. Furthermore, the influence of neutrinos on the supernova dynamics will be discussed, in particular their crucial role in causing the explosion by Wilson`s neutrino-driven delayed mechanism. Possible implications of convection inside the newly born neutron star and between surface and the supernova shock will be addressed and results of multi-dimensional simulations will be presented. (author) 7 figs., 1 tab., refs.

Design, synthesis, characterization and antibacterial and antifungal activity of a new 2-{(E-[(4-aminophenylimino]-methyl}-4,6-dichlorophenol and its complexes with Co(II, Ni(II, Cu(II and Zn(II: An experimental and DFT study

Directory of Open Access Journals (Sweden)

Bakirdere Emine Gulhan

2016-01-01

Full Text Available In this study, the complexes of Co (II, Ni (II, Cu (II and Zn (II with 2-(E-(4-aminophenyliminomethyl-4,6-dichlorophenol were prepared and characterized by physical, spectral and analytical data. The metal: ligand stoichiometric ratio is 1:2 in all the complexes. The results suggested that the Schiff bases are coordinated to the metal ions through the phenolic oxygens and azomethine nitrogen to give mononuclear complexes. Their structures were elucidated on the basis of elemental analysis, IR, 1H and 13C NMR spectra, UV-VIS, magnetic susceptibility measurements and thermogravimetric analyses. Both the antibacterial and antifungal activities and MIC values of compounds were reported. Among the tested compounds, the most effective compound providing a MIC value of 64 μg/mL is Zn(L2 against C. tropicalis and B. subtilis. The theoretically optimized geometries of complexes have tetrahedral structures. The computed stretching frequencies of C=N, C-O and N-H bonds were found to be in good agreement with experimental data. All calculated frequencies fall within about 5% of the experimental frequency regions.

The evolutionary pathway from anoxygenic to oxygenic photosynthesis examined by comparison of the properties of photosystem II and bacterial reaction centers.

Science.gov (United States)

Allen, J P; Williams, J C

2011-01-01

In photosynthetic organisms, such as purple bacteria, cyanobacteria, and plants, light is captured and converted into energy to create energy-rich compounds. The primary process of energy conversion involves the transfer of electrons from an excited donor molecule to a series of electron acceptors in pigment-protein complexes. Two of these complexes, the bacterial reaction center and photosystem II, are evolutionarily related and structurally similar. However, only photosystem II is capable of performing the unique reaction of water oxidation. An understanding of the evolutionary process that lead to the development of oxygenic photosynthesis can be found by comparison of these two complexes. In this review, we summarize how insight is being gained by examination of the differences in critical functional properties of these complexes and by experimental efforts to alter pigment-protein interactions of the bacterial reaction center in order to enable it to perform reactions, such as amino acid and metal oxidation, observable in photosystem II.

Interfacial charge separation and photovoltaic efficiency in Fe(ii)-carbene sensitized solar cells.

Science.gov (United States)

Pastore, Mariachiara; Duchanois, Thibaut; Liu, Li; Monari, Antonio; Assfeld, Xavier; Haacke, Stefan; Gros, Philippe C

2016-10-12

The first combined theoretical and photovoltaic characterization of both homoleptic and heteroleptic Fe(ii)-carbene sensitized photoanodes in working dye sensitized solar cells (DSSCs) has been performed. Three new heteroleptic Fe(ii)-NHC dye sensitizers have been synthesized, characterized and tested. Despite an improved interfacial charge separation in comparison to the homoleptic compounds, the heteroleptic complexes did not show boosted photovoltaic performances. The ab initio quantitative analysis of the interfacial electron and hole transfers and the measured photovoltaic data clearly evidenced fast recombination reactions for heteroleptics, even associated with un unfavorable directional electron flow, and hence slower injection rates, in the case of homoleptics. Notably, quantum mechanics calculations revealed that deprotonation of the not anchored carboxylic function in the homoleptic complex can effectively accelerate the electron injection rate and completely suppress the electron recombination to the oxidized dye. This result suggests that introduction of strong electron-donating substituents on the not-anchored carbene ligand in heteroleptic complexes, in such a way of mimicking the electronic effects of the carboxylate functionality, should yield markedly improved interfacial charge generation properties. The present results, providing for the first time a detailed understanding of the interfacial electron transfers and photovoltaic characterization in Fe(ii)-carbene sensitized solar cells, open the way to a rational molecular engineering of efficient iron-based dyes for photoelectrochemical applications.

Differential Binding of Co(II) and Zn(II) to Metallo-beta-Lactamase Bla2 from Bacillus anthracis

Energy Technology Data Exchange (ETDEWEB)

Hawk, M.; Breece, R; Hajdin, C; Bender, K; Hu, Z; Costello, A; Bennett, B; Tierney, D; Crowder, M

2009-01-01

In an effort to probe the structure, mechanism, and biochemical properties of metallo-{beta}-lactamase Bla2 from Bacillus anthracis, the enzyme was overexpressed, purified, and characterized. Metal analyses demonstrated that recombinant Bla2 tightly binds 1 equiv of Zn(II). Steady-state kinetic studies showed that mono-Zn(II) Bla2 (1Zn-Bla2) is active, while di-Zn(II) Bla2 (ZnZn-Bla2) was unstable. Catalytically, 1Zn-Bla2 behaves like the related enzymes CcrA and L1. In contrast, di-Co(II) Bla2 (CoCo-Bla2) is substantially more active than the mono-Co(II) analogue. Rapid kinetics and UV-vis, 1H NMR, EPR, and EXAFS spectroscopic studies show that Co(II) binding to Bla2 is distributed, while EXAFS shows that Zn(II) binding is sequential. To our knowledge, this is the first documented example of a Zn enzyme that binds Co(II) and Zn(II) via distinct mechanisms, underscoring the need to demonstrate transferability when extrapolating results on Co(II)-substituted proteins to the native Zn(II)-containing forms.

Thermodynamics of nanoadsorption from solution: Theoretical and experimental research

International Nuclear Information System (INIS)

Wen, Yan-Zhen; Xue, Yong-Qiang; Cui, Zi-Xiang; Wang, Yan

2015-01-01

Highlights: • The thermodynamic theory of nanoadsorption was proposed. • The thermodynamic relations of nanoadsorption were derived. • The results of the experiments are accord with the theory. - Abstract: In this study, the effect of nanoparticle size on adsorption thermodynamics was investigated. The results of theoretical and experimental studies show that particle size significantly affects the equilibrium constant and thermodynamic properties of nanoadsorption. Relationships between the equilibrium constant, thermodynamic properties and particle size were derived using the thermodynamic theory of nanoadsorption. The equilibrium constant and thermodynamic properties were obtained by investigating the adsorption of Cu 2+ onto different sizes of nano-ZnO and the adsorption of Ag + onto different sizes of nano-TiO 2 . Good agreement was achieved between results obtained by experiments and predicted by theoretical analyses. The equilibrium constant and the molar Gibbs free energy of nanoadsorption were found to increase with smaller nanoparticle size. However, the effects of particle size on the molar enthalpy and the molar entropy are uncertain. In addition, the molar Gibbs free energy, the molar enthalpy, the molar entropy and the logarithm of the equilibrium constant are linearly related to the reciprocal of the diameter of the nanoparticle. The thermodynamic properties revealed in this study may provide important guidelines for research and application in the field of nanoadsorption

Effect of Ligand Substitution around the Dy(III) on the SMM Properties of Dual-Luminescent Zn-Dy and Zn-Dy-Zn Complexes with Large Anisotropy Energy Barriers: A Combined Theoretical and Experimental Magnetostructural Study.

Science.gov (United States)

Costes, Jean Pierre; Titos-Padilla, Silvia; Oyarzabal, Itziar; Gupta, Tulika; Duhayon, Carine; Rajaraman, Gopalan; Colacio, Enrique

2016-05-02

The new dinuclear Zn(II)-Dy(III) and trinuclear Zn(II)-Dy(III)-Zn(II) complexes of formula [(LZnBrDy(ovan) (NO3)(H2O)](H2O)·0.5(MeOH) (1) and [(L(1)ZnBr)2Dy(MeOH)2](ClO4) (3) (L and L(1) are the dideprotonated forms of the N,N'-2,2-dimethylpropylenedi(3-methoxysalicylideneiminato and 2-{(E)-[(3-{[(2E,3E)-3-(hydroxyimino)butan-2-ylidene ]amino}-2,2-dimethylpropyl)imino]methyl}-6-methoxyphenol Schiff base compartmental ligands, respectively) have been prepared and magnetostructurally characterized. The X-ray structure of 1 indicates that the Dy(III) ion exhibits a DyO9 coordination sphere, which is made from four O atoms coming from the compartmental ligand (two methoxy terminal groups and two phenoxido bridging groups connecting Zn(II) and Dy(III) ions), other four atoms belonging to the chelating nitrato and ovanillin ligands, and the last one coming to the coordinated water molecule. The structure of 3 shows the central Dy(III) ion surrounded by two L(1)Zn units, so that the Dy(III) and Zn(II) ions are linked by phenoxido/oximato bridging groups. The Dy ion is eight-coordinated by the six O atoms afforded by two L(1) ligands and two O atoms coming from two methanol molecules. Alternating current (AC) dynamic magnetic measurements of 1, 3, and the previously reported dinuclear [LZnClDy(thd)2] (2) complex (where thd = 2,2,6,6-tetramethyl-3,5-heptanedionato ligand) indicate single molecule magnet (SMM) behavior for all these complexes with large thermal energy barriers for the reversal of the magnetization and butterfly-shaped hysteresis loops at 2 K. Ab initio calculations on 1-3 show a pure Ising ground state for all of them, which induces almost completely suppressed quantum tunnelling magnetization (QTM), and thermally assisted quantum tunnelling magnetization (TA-QTM) relaxations via the first excited Kramers doublet, leading to large energy barriers, thus supporting the observation of SMM behavior. The comparison between the experimental and theoretical

Experimental and numerical determination of the dynamic properties of the reactor building of Atucha II NPP

International Nuclear Information System (INIS)

Ceballos, M.A.; Car, E.J.; Prato, T.A.; Prato, C.A.; Alvarez, L.M.; Godoy, A.R.

1995-01-01

Determination of the dynamic properties of the reactor building of Atucha II NPP is carried out in order to: i) Obtain valuable information for seismic qualification of the plant, and ii) Assess some procedures for testing and analysis that are used in the process of seismic evaluation of existing nuclear facilities founded on Quaternary soil deposits. Both steady state and impulsive dynamic tests were performed but attention is centered here in tile techniques used to determine natural frequencies and modal damping ratios with impulsive tests. Numerical analyses were performed by means of a 3-D model model of the superstructure together with foundation stiffness coefficients derived in a separate paper from steady state vibration tests, and also from analysis with a 2-D F.E. model of the soil layers capable of approximating the 3-D features of the problem. The computed foundation stiffness coefficients are compared both with those obtained from the tests and from an axisymmetric F.E. model; results indicate that foundation stiffness coefficients calculated with F.E. models with soil parameters given by laboratory tests performed on cored samples are significantly lower than those given by the steady state vibration tests. (author)

PROBING THE LOCAL BUBBLE WITH DIFFUSE INTERSTELLAR BANDS. II. THE DIB PROPERTIES IN THE NORTHERN HEMISPHERE

Energy Technology Data Exchange (ETDEWEB)

Farhang, Amin; Khosroshahi, Habib G.; Javadi, Atefeh; Molaeinezhad, Alireza; Tavasoli, Saeed; Habibi, Farhang; Kourkchi, Ehsan; Rezaei, Sara; Saberi, Maryam [School of Astronomy, Institute for Research in Fundamental Sciences (IPM), PO Box 19395-5746 Tehran (Iran, Islamic Republic of); Van Loon, Jacco Th.; Bailey, Mandy [Astrophysics Group, Lennard-Jones Laboratories, Keele University, Staffordshire ST5 5BG (United Kingdom); Hardy, Liam, E-mail: a.farhang@ipm.ir [Isaac Newton Group, Apartado 321, E-38700 Santa Cruz de La Palma (Spain)

2015-02-10

We present a new high signal-to-noise ratio spectroscopic survey of the Northern hemisphere to probe the Local Bubble and its surroundings using the λ5780 Å and λ5797 Å diffuse interstellar bands (DIBs). We observed 432 sightlines to a distance of 200 pc over a duration of three years. In this study, we establish the λ5780 and λ5797 correlations with Na I, Ca II and E {sub B-V}, for both inside and outside the Local Bubble. The correlations show that among all neutral and ionized atoms, the correlation between Ca II and λ5780 is stronger than its correlation with λ5797, suggesting that λ5780 is more associated with regions where Ca{sup +} is more abundant. We study the λ5780 correlation with λ5797, which shows a tight correlation within and outside the Local Bubble. In addition, we investigate the DIB properties in UV irradiated and UV shielded regions. We find that, within and beyond the Local Bubble, λ5797 is located in denser parts of clouds, protected from UV irradiation, while λ5780 is located in the low-density regions of clouds.

PISC II: Parametric studies. Monitoring of PISC-II parametric studies in ultrasonic NDT for PWR

International Nuclear Information System (INIS)

Toft, M.W.

1989-09-01

The CEGB NDT Applications Centre is partipating in the EEC-funded international Programme for the Inspection of Steel Components (PISC) on account of its relevance to the inspection of Sizewell B and future PWRs. This report describes an inspection monitoring exercise undertaken by NDTAC under partial funding from JRC Ispra, at the initiation of the PISC-III Ultrasonic Modelling Group. Experimental studies have been carried out under PISC-II to investigate ultrasonic defect response as a function of various parameters which characterise the inspection situation. Some of these parametric studies are potentially useful for the validation of theoretical models of ultrasonic inspection and are consequently relevant to the work of the PISC-III Modelling Group. The aim of the present exercise was to ensure that data obtained by the various contract organizations participating in the PISC-II Parametric Studies was of high quality, was a complete record of the inspection and would yield valid comparisons with the predictions of theoretical models. The exercise entailed visits by a nominated CEGB observer to 4 European NDT Laboratories at which the parametric studies were in progress; CISE (Milan); UKAEA (Harwell); UKAEA (Risley) and Vincotte (Brussels). This report presents the findings of those visits

Cd (II) and holodirected lead (II) 3D-supramolecular coordination polymers based on nicotinic acid: Structure, fluorescence property and photocatalytic activity

Science.gov (United States)

Etaiw, Safaa El-din H.; Abd El-Aziz, Dina M.; Marie, Hassan; Ali, Elham

2018-05-01

Two new supramolecular coordination polymers namely {[Cd(NA)2(H2O)]}, SCP 1 and {[Pb(NA)2]}, SCP 2, (NA = nicotinate ligand) were synthesized by self-assembly method and structurally characterized by different analytical and spectroscopic methods. Single-crystal X-ray diffraction showed that SCP 1 extend in three dimensions containing bore structure where the 3D- network is constructed via interweaving zigzag chains. The Cd atom coordinates to (O4N2) atoms forming distorted-octahedral configuration. The structure of SCP 2 extend down the projection of the b-axis creating parallel zigzag 1D-chains connected by μ2-O2 atoms and H-bonds forming a holodirected lead (II) hexagonal bi-pyramid configuration. SCP 2 extend to 3D-network via coordinate and hydrogen bonds. The thermal stability, photoluminescence properties, photocatalytic activity for the degradation of methylene blue dye (MB) under UV-irradiation and sunlight irradiation were also studied.

Individual Property Risk Management

Directory of Open Access Journals (Sweden)

Michael S. Finke

2010-01-01

Full Text Available This paper reviews household property risk management and estimates normatively optimal choice under theoretical assumptions. Although risk retention limits are common in the financial planning industry, estimates of optimal risk retention that include both financial and human wealth far exceed limits commonly recommended. Households appear to frame property losses differently from other wealth losses leading to wealth-reducing, excess risk transfer. Possible theoretical explanations for excess sensitivity to loss are reviewed. Differences between observed and optimal risk management imply a large potential gain from improved choice.

A Comparison of Predictive Thermo and Water Solvation Property Prediction Tools and Experimental Data for Selected Traditional Chemical Warfare Agents and Simulants II: COSMO RS and COSMOTherm

Science.gov (United States)

2017-04-01

SELECTED TRADITIONAL CHEMICAL WARFARE AGENTS AND SIMULANTS II: COSMO-RS AND COSMOTHERM ECBC-TR-1454 Jerry B. Cabalo RESEARCH AND TECHNOLOGY...Traditional Chemical Warfare Agents and Simulants II: COSMO-RS and COSMOTherm 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER CB10115...in the ADF 2012 suite of programs for the physico- chemical properties of a set of traditional chemical warfare agents and selected simulants. To

European Nuclear Decommissioning Training Facility II

International Nuclear Information System (INIS)

Demeulemeester, Y.

2005-01-01

SCK-CEN co-ordinates a project called European Nuclear Decommissioning Training Facility II (EUNDETRAF II) in the Sixth Framework Programme on Community activities in the field of research, technological development and demonstration for the period 2002 to 2006. This was a continuation of the FP5 project EUNDETRAF. EUNDETRAF II is a consortium of main European decommissioners, such as SCK-CEN, EWN (Energie Werke Nord, Greifswald Germany), Belgatom (Belgium), SOGIN Societa Gestione Impiantio Nucleari, Italy), Universitaet Hannover (Germany), RWE NUKEM (United Kingdom), DECOM Slovakia Slovakia), CEA Centre d'Energie Atomique, France), UKAEA (United Kingdom's Atomic Energy Agency, United Kingdom) and NRG (Nuclear Research and consultancy Group, Netherlands). The primary objective of this project is to bring together this vast skill base and experience; to consolidate it for easy assimilation and to transfer to future generations by organising a comprehensive training programme.Each training course has a one-week theoretical and a one-week practical component. The theoretical part is for a broader audience and consists of lectures covering all the main aspects of a decommissioning. The practical part of the course includes site visits and desk top solutions of anticipated decommissioning problems. Due to operational constraints and safety considerations, the number of participants to this part of the course is strictly limited. The partners intend to organise altogether two two-week EUNDETRAF II training courses over a period of three years. Another goal is to disseminate the existing theory as well as the practical know-how to personnel of the third countries. Finally it is important to bring together the principal decommissioning organisations undertaking various decommissioning activities. The project creates a forum for regular contacts to exchange information and experiences for mutual benefit of these organisations as well as to enhance skill base in Europe to

Investigation of resonant Raman scattering in type II GaAs/AlAs superlattices

International Nuclear Information System (INIS)

Choi, H.

2001-01-01

As a consequence of the band alignment in GaAs/AIAs superlattices (SLs) and the indirect nature of bulk AIAs, quantum confinement can be used to engineer a Type II system. This produces an electron population in the AIAs longitudinal (X z ) or transverse (X xy ) zone-edge states, which is separated in both direct and reciprocal space from the hole population in the GaAs zone-centre (Γ) states. This thesis is an investigation of the electronic and vibrational structure of Type II GaAs/AIAs SLs using theoretical models and spectroscopic techniques, with special emphasis on Type II resonant Raman (RR) scattering. The majority of this thesis concerns short-period GaAs/AIAs SLs with X z as the lowest conduction band state. A model of the SL electronic band structure is presented, including the effects of interband Γ-X z mixing and the X-point camel's back structure. Interband mixing makes Γ-X z radiative transitions observable in photoluminescence (PL) and RR experiments. Phonon-assisted transitions from the X z state are also observed in PL experiments. Several of the participating phonon modes are unambiguously identified, in good agreement with recent reports. This thesis presents the first detailed experimental and theoretical study of Type II RR scattering from the incoming channel of the X z -related Type II bandgap. The X z - related Type II incoming RR spectra in the GaAs optic phonon region are compared with the Γ-related Type I outgoing RR spectra within several theoretical models. Thereby, the mechanisms of the Type II RR scattering, the origins of the RR lineshape and the polarisation dependence, are fully explained, clarifying the spectral features observed in the GaAs zone-centre optic phonon region. The Type II resonance also allows the observation of zone boundary (X-point) phonons from intervalley (IV) scattering. A model of the IV electron-phonon interaction involving X conduction band electrons and zone boundary phonons in Type II SLs is presented

Modifying the electronic and optical properties of carbon nanotubes

Science.gov (United States)

Kinder, Jesse M.

The intrinsic electronic and optical properties of carbon nanotubes make them promising candidates for circuit elements and LEDs in nanoscale devices. However, applied fields and interactions with the environment can modify these intrinsic properties. This dissertation is a theoretical study of perturbations to an ideal carbon nanotube. It illustrates how transport and optical properties of carbon nanotubes can be adversely affected or intentionally modified by the local environment. The dissertation is divided into three parts. Part I analyzes the effect of a transverse electric field on the single-electron energy spectrum of semiconducting carbon nanotubes. Part II analyzes the effect of the local environment on selection rules and decay pathways relevant to dark excitons. Part III is a series of 26 appendices. Two different models for a transverse electric field are introduced in Part I. The first is a uniform field perpendicular to the nanotube axis. This model suggests the field has little effect on the band gap until it exceeds a critical value that can be tuned with strain or a magnetic field. The second model is a transverse field localized to a small region along the nanotube axis. The field creates a pair of exponentially localized bound states but has no effect on the band gap for particle transport. Part II explores the physics of dark excitons in carbon nanotubes. Two model calculations illustrate the effect of the local environment on allowed optical transitions and nonradiative recombination pathways. The first model illustrates the role of inversion symmetry in the optical spectrum. Broken inversion symmetry may explain low-lying peaks in the exciton spectrum of boron nitride nanotubes and localized photoemission around impurities and interfaces in carbon nanotubes. The second model in Part II suggests that free charge carriers can mediate an efficient nonradiative decay process for dark excitons in carbon nanotubes. The appendices in Part III

International Literature Review on WHODAS II (World Health Organization Disability Assessment Schedule II

Directory of Open Access Journals (Sweden)

Federici, Stefano

2009-06-01

Full Text Available This review is a critical analysis regarding the study and utilization of the World Health Organization Disability Assessment Schedule II (WHODAS II as a basis for establishing specific criteria for evaluating relevant international scientific literature.The WHODAS II is an instrument developed by the World Health Organisation in order to assess behavioural limitations and restrictions related to an individual’s participation, independent from a medical diagnosis. This instrument was developed by the WHO’s Assessment, Classification and Epidemiology Group within the framework of the WHO/NIH Joint Project on Assessment and Classification of Disablements. To ascertain the international dissemination level of for WHODAS II’s utilization and, at the same time, analyse the studies regarding the psychometric validation of the WHODAS II translation and adaptation in other languages and geographical contests. Particularly, our goal is to highlight which psychometric features have been investigated, focusing on the factorial structure, the reliability, and the validity of this instrument. International literature was researched through the main data bases of indexed scientific production: the Cambridge Scientific Abstracts – CSA, PubMed, and Google Scholar, from 1990 through to December 2008.The following search terms were used:“whodas”, in the field query, plus “title” and “abstract”.The WHODAS II has been used in 54 studies, of which 51 articles are published in international journals, 2 conference abstracts, and one dissertation abstract. Nevertheless, only 7 articles are published in journals and conference proceedings regarding disability and rehabilitation. Others have been published in medical and psychiatric journals, with the aim of indentifying comorbidity correlations in clinical diagnosis concerning patients with mental illness. Just 8 out of 51 articles have studied the psychometric properties of the WHODAS II. The

Synthesis, characterization, photophysical, and photochemical properties of novel zinc(II) and indium(III) phthalocyanines containing 2-phenylphenoxy units

Energy Technology Data Exchange (ETDEWEB)

Ali, Haytham Elzien Alamin [Department of Chemistry, Marmara University, Istanbul 34722 (Turkey); University of Khartoum, Department of Chemistry, Faculty of Science, P.O. Box 321, Khartoum, 11115 (Sudan); Pişkin, Mehmet [Çanakkale Onsekiz Mart University, Vocational School of Technical Sciences, Department of Food Technology, Çanakkale 17100 (Turkey); Altun, Selçuk [Department of Chemistry, Marmara University, Istanbul 34722 (Turkey); Durmuş, Mahmut [Gebze Technical University, Department of Chemistry, P.O. Box 141, Gebze, Kocaeli 41400 (Turkey); Odabaş, Zafer, E-mail: zodabas@marmara.edu.tr [Department of Chemistry, Marmara University, Istanbul 34722 (Turkey)

2016-05-15

The synthesis of highly soluble and non-aggregated peripherally/non-peripherally Zn and In(OAc) phthalocyanines was achieved by 3-/ and 4-(2-phenylphenoxy)phthalonitrile as starting materials. The novel compounds were characterized by elemental analyses, FT-IR, {sup 1}H-NMR (for phthalonitriles), UV–vis and MALDI-TOF mass (for Pcs) spectroscopic techniques. Additionally, photophysical, photochemical and spectral properties of the phthalocyanines were reported. Especially, the indium(OAc) phthalocyanines showed good singlet oxygen quantum yields in DMSO and they can be appropriate candidates as Type II photosensitizers in photodynamic therapy (PDT) applications.

Synthesis, characterization, photophysical, and photochemical properties of novel zinc(II) and indium(III) phthalocyanines containing 2-phenylphenoxy units

International Nuclear Information System (INIS)

Ali, Haytham Elzien Alamin; Pişkin, Mehmet; Altun, Selçuk; Durmuş, Mahmut; Odabaş, Zafer

2016-01-01

The synthesis of highly soluble and non-aggregated peripherally/non-peripherally Zn and In(OAc) phthalocyanines was achieved by 3-/ and 4-(2-phenylphenoxy)phthalonitrile as starting materials. The novel compounds were characterized by elemental analyses, FT-IR, 1 H-NMR (for phthalonitriles), UV–vis and MALDI-TOF mass (for Pcs) spectroscopic techniques. Additionally, photophysical, photochemical and spectral properties of the phthalocyanines were reported. Especially, the indium(OAc) phthalocyanines showed good singlet oxygen quantum yields in DMSO and they can be appropriate candidates as Type II photosensitizers in photodynamic therapy (PDT) applications.

Clostridium botulinum C2 toxin. Identification of the binding site for chloroquine and related compounds and influence of the binding site on properties of the C2II channel.

Science.gov (United States)

Neumeyer, Tobias; Schiffler, Bettina; Maier, Elke; Lang, Alexander E; Aktories, Klaus; Benz, Roland

2008-02-15

Clostridium botulinum C2 toxin belongs to the family of binary AB type toxins that are structurally organized into distinct enzyme (A, C2I) and binding (B, C2II) components. The proteolytically activated 60-kDa C2II binding component is essential for C2I transport into target cells. It oligomerizes into heptamers and forms channels in lipid bilayer membranes. The C2II channel is cation-selective and can be blocked by chloroquine and related compounds. Residues 303-330 of C2II contain a conserved pattern of alternating hydrophobic and hydrophilic residues, which has been implicated in the formation of two amphipathic beta-strands involved in membrane insertion and channel formation. In the present study, C2II mutants created by substitution of different negatively charged amino acids by alanine-scanning mutagenesis were analyzed in artificial lipid bilayer membranes. The results suggested that most of the C2II mutants formed SDS-resistant oligomers (heptamers) similar to wild type. The mutated negatively charged amino acids did not influence channel properties with the exception of Glu(399) and Asp(426), which are probably localized in the vestibule near the channel entrance. These mutants show a dramatic decrease in their affinity for binding of chloroquine and its analogues. Similarly, F428A, which represents the Phi-clamp in anthrax protective antigen, was mutated in C2II in several other amino acids. The C2II mutants F428A, F428D, F428Y, and F428W not only showed altered chloroquine binding but also had drastically changed single channel properties. The results suggest that amino acids Glu(399), Asp(426), and Phe(428) have a major impact on the function of C2II as a binding protein for C2I delivery into target cells.

Neutronics and thermohydraulics of the reactor C.E.N.E. Part II

International Nuclear Information System (INIS)

Caro, R.

1976-01-01

In this report the analysis of neutronics thermohydraulics and shielding of the 10 HWt swimming pool reactor C.E.N.E is included. In each of these chapters is given a short description of the theoretical model used, along with the theoretical versus experimental checking carried out, whenever possible, with the reactors JEN-I and JEN-II of Junta de Energia Nuclear. (Author) 11 refs

Theoretical investigation of the thermodynamic properties of metallic thin films

International Nuclear Information System (INIS)

Hung, Vu Van; Phuong, Duong Dai; Hoa, Nguyen Thi; Hieu, Ho Khac

2015-01-01

The thermodynamic properties of metallic thin films with face-centered cubic structure at ambient conditions were investigated using the statistical moment method including the anharmonicity effects of thermal lattice vibrations. The analytical expressions of Helmholtz free energy, lattice parameter, linear thermal expansion coefficient, specific heats at the constant volume and constant pressure were derived in terms of the power moments of the atomic displacements. Numerical calculations of thermodynamic properties have been performed for Au and Al thin films and compared with those of bulk metals. This research proposes that thermodynamic quantities of thin films approach the values of bulk when the thickness of thin film is about 70 nm. - Highlights: • Thermodynamic properties of thin films were investigated using the moment method. • Expressions of Helmholtz energy, expansion coefficient, specific heats were derived. • Calculations for Au, Al thin films were performed and compared with those of bulks

Theoretical investigation of the thermodynamic properties of metallic thin films

Energy Technology Data Exchange (ETDEWEB)

Hung, Vu Van [Vietnam Education Publishing House, 81 Tran Hung Dao, Hanoi (Viet Nam); Phuong, Duong Dai [Hanoi National University of Education, 136 Xuan Thuy, Hanoi (Viet Nam); Hoa, Nguyen Thi [University of Transport and Communications, Lang Thuong, Dong Da, Hanoi (Viet Nam); Hieu, Ho Khac, E-mail: hieuhk@duytan.edu.vn [Institute of Research and Development, Duy Tan University, K7/25 Quang Trung, Danang (Viet Nam)

2015-05-29

The thermodynamic properties of metallic thin films with face-centered cubic structure at ambient conditions were investigated using the statistical moment method including the anharmonicity effects of thermal lattice vibrations. The analytical expressions of Helmholtz free energy, lattice parameter, linear thermal expansion coefficient, specific heats at the constant volume and constant pressure were derived in terms of the power moments of the atomic displacements. Numerical calculations of thermodynamic properties have been performed for Au and Al thin films and compared with those of bulk metals. This research proposes that thermodynamic quantities of thin films approach the values of bulk when the thickness of thin film is about 70 nm. - Highlights: • Thermodynamic properties of thin films were investigated using the moment method. • Expressions of Helmholtz energy, expansion coefficient, specific heats were derived. • Calculations for Au, Al thin films were performed and compared with those of bulks.

Magnesium acceptor in gallium nitride. II. Koopmans-tuned Heyd-Scuseria-Ernzerhof hybrid functional calculations of its dual nature and optical properties

Science.gov (United States)

Demchenko, D. O.; Diallo, I. C.; Reshchikov, M. A.

2018-05-01

The problem of magnesium acceptor in gallium nitride is that experimental photoluminescence measurements clearly reveal a shallow defect state, while most theoretical predictions favor a localized polaronic defect state. To resolve this contradiction, we calculate properties of magnesium acceptor using the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional, tuned to fulfill the generalized Koopmans condition. We test Koopmans tuning of HSE for defect calculations in GaN using two contrasting test cases: a deep state of gallium vacancy and a shallow state of magnesium acceptor. The obtained parametrization of HSE allows calculations of optical properties of acceptors using neutral defect-state eigenvalues, without relying on corrections due to charged defects in periodic supercells. Optical transitions and vibrational properties of M gGa defect are analyzed to bring the dual (shallow and deep) nature of this defect into accord with experimental photoluminescence measurements of the ultraviolet band in Mg-doped GaN samples.

Computational Investigation of the Influence of Halogen Atoms on the Photophysical Properties of Tetraphenylporphyrin and Its Zinc(II) Complexes.

Science.gov (United States)

De Simone, Bruna C; Mazzone, Gloria; Russo, Nino; Sicilia, Emilia; Toscano, Marirosa

2018-03-15

How the tetraphenylporphyrin (TPP) and its zinc(II) complexes (ZnTPP) photophysical properties (absorption energies, singlet-triplet energy gap and spin-orbit coupling contributions) can change due to the presence of an increasing number of heavy atoms in their molecular structures has been investigated by means of density functional theory and its time-dependent formulation. Results show that the increase of the atomic mass of the substituted halogen strongly enhances the spin-orbit coupling values, allowing a more efficient singlet-triplet intersystem crossing. Different deactivation channels have been considered and rationalized on the basis of El-Sayed and Kasha rules. Most of the studied compounds possess the appropriate properties to generate cytotoxic singlet molecular oxygen ( 1 Δ g ) and, consequently, they can be proposed as photosensitizers in photodynamic therapy.

Contractile properties and sarcoplasmic reticulum calcium content in type I and type II skeletal muscle fibres in active aged humans.

Science.gov (United States)

Lamboley, C R; Wyckelsma, V L; Dutka, T L; McKenna, M J; Murphy, R M; Lamb, G D

2015-06-01

Muscle weakness in old age is due in large part to an overall loss of skeletal muscle tissue, but it remains uncertain how much also stems from alterations in the properties of the individual muscle fibres. This study examined the contractile properties and amount of stored intracellular calcium in single muscle fibres of Old (70 ± 4 years) and Young (22 ± 3 years) adults. The maximum level of force production (per unit cross-sectional area) in fast twitch fibres in Old subjects was lower than in Young subjects, and the fibres were also less sensitive to activation by calcium. The amount of calcium stored inside muscle fibres and available to trigger contraction was also lower in both fast- and slow-twitch muscle fibres in the Old subjects. These findings indicate that muscle weakness in old age stems in part from an impaired capacity for force production in the individual muscle fibres. This study examined the contractile properties and sarcoplasmic reticulum (SR) Ca(2+) content in mechanically skinned vastus lateralis muscle fibres of Old (70 ± 4 years) and Young (22 ± 3 years) humans to investigate whether changes in muscle fibre properties contribute to muscle weakness in old age. In type II fibres of Old subjects, specific force was reduced by ∼17% and Ca(2+) sensitivity was also reduced (pCa50 decreased ∼0.05 pCa units) relative to that in Young. S-Glutathionylation of fast troponin I (TnIf ) markedly increased Ca(2+) sensitivity in type II fibres, but the increase was significantly smaller in Old versus Young (+0.136 and +0.164 pCa unit increases, respectively). Endogenous and maximal SR Ca(2+) content were significantly smaller in both type I and type II fibres in Old subjects. In fibres of Young, the SR could be nearly fully depleted of Ca(2+) by a combined caffeine and low Mg(2+) stimulus, whereas in fibres of Old the amount of non-releasable Ca(2+) was significantly increased (by > 12% of endogenous Ca(2+) content). Western

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.

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 study of the elastic and thermodynamic properties of Pt_{3}Al with the L1_{2} structure under high pressure

Directory of Open Access Journals (Sweden)

N. Wei

2015-12-01

Full Text Available In this work, the elastic and thermodynamic properties of Pt_{3}Al under high pressure are investigated using density functional theory within the generalized gradient approximation. The results of bulk modulus and elastic constants at zero pressure are in good agreement with the available theoretical and experimental values. Under high pressure, all the elastic constants meet the corresponding mechanical stability criteria, meaning that Pt_{3}Al possesses mechanical stability. In addition, the elastic constants and elastic modulus increase linearly with the applied pressure. According to the Poisson's ratio ν and elastic modulus ratio (B/G, Pt_{3}Al alloy is found to be ductile, and higher pressure can significantly enhance the ductility. Those indicate that the elastic properties of Pt_{3}Al will be improved under high pressure. Through the quasi-harmonic Debye model, we first successfully report the variations of the Debye temperature Θ_{D}, specific heats C_{P}, thermal expansion coefficient α, and Grüneisen parameter γ under pressure range from 0 to 100 GPa and temperature range from 0 to 1000 K.

4-N, N-bis(4-methoxylphenyl) aniline substituted anthraquinone: X-ray crystal structures, theoretical calculations and third-order nonlinear optical properties

Science.gov (United States)

Xu, Liang; Zhang, Dingfeng; Zhou, Yecheng; Zheng, Yusen; Cao, Liu; Jiang, Xiao-Fang; Lu, Fushen

2017-08-01

In this paper, mono- and di-4-N,N-bis(4-methoxylphenyl)aniline-substituted anthraquinone have been designed and synthesized through Suzuki reaction. For mono-4-N,N-bis(4-methoxylphenyl)aniline-substituted anthraquinone, polymorphous crystal structures have been obtained in different crystallization conditions. Electrochemical characterization combined with theoretical calculation suggests that the addition of a second triphenylamine unit causes a larger band gap with higher lying LUMO (Lowest Unoccupied Molecular Orbital) and HOMO (Highest Occupied Molecular Orbital). The linear optical property shows that the introduction of a second triphenylamine unit bring about a significant hyperchromic effect with the extinction coefficients increasing from 11199 M-1 cm-1 to 22136 M-1 cm-1. The third-order nonlinear optical properties indicate that the introduction of a second triphenylamine unit lead to a much larger nonlinear absorption coefficient and two-photon absorption cross section, with the relevant value increasing from 2.04 × 10-12 cm W-1 to 3.91 × 10-12 cm W-1, and from 148 GM to 286 GM, respectively.

Theoretical Simulations of Materials for Nuclear Energy Applications

International Nuclear Information System (INIS)

Abrikosov, A.; Ponomareva, A.V.; Nikonov, A.Y.; Barannikova, S.A.; Dmitriev, A.I.

2014-01-01

We have demonstrated that state-of-the art theoretical calculations have a capability to predict thermodynamic and mechanical properties of materials with very high accuracy, comparable to the experimental accuracy. Considering Fe-Cr alloys, we have investigated the effect of multicomponent alloying on their phase stability, and we have shown that alloying elements Ni, Mn, and Mo, present in RPV steels, reduce the stability of low-Cr steels against binodal, as well as spinodal decomposition. Considering Zr-Nb alloys, we have demonstrated a possibility of obtaining their elastic moduli from ab initio electronic structure calculations. We argue that theoretical simulations represent valuable tool for a design of new materials for nuclear energy applications

Heterogeneous Materials I and Heterogeneous Materials II

International Nuclear Information System (INIS)

Knowles, K M

2004-01-01

In these two volumes the author provides a comprehensive survey of the various mathematically-based models used in the research literature to predict the mechanical, thermal and electrical properties of hetereogeneous materials, i.e., materials containing two or more phases such as fibre-reinforced polymers, cast iron and porous ceramic kiln furniture. Volume I covers linear properties such as linear dielectric constant, effective electrical conductivity and elastic moduli, while Volume II covers nonlinear properties, fracture and atomistic and multiscale modelling. Where appropriate, particular attention is paid to the use of fractal geometry and percolation theory in describing the structure and properties of these materials. The books are advanced level texts reflecting the research interests of the author which will be of significant interest to research scientists working at the forefront of the areas covered by the books. Others working more generally in the field of materials science interested in comparing predictions of properties with experimental results may well find the mathematical level quite daunting initially, as it is apparent that the author assumes a level of mathematics consistent with that taught in final year undergraduate and graduate theoretical physics courses. However, for such readers it is well worth persevering because of the in-depth coverage to which the various models are subjected, and also because of the extensive reference lists at the back of both volumes which direct readers to the various source references in the scientific literature. Thus, for the wider materials science scientific community the two volumes will be a valuable library resource. While I would have liked to see more comparison with experimental data on both ideal and 'real' heterogeneous materials than is provided by the author and a discussion of how to model strong nonlinear current--voltage behaviour in systems such as zinc oxide varistors, my overall

Theoretical and experimental determination of K - and L -shell x-ray relaxation parameters in Ni

Science.gov (United States)

Guerra, M.; Sampaio, J. M.; Parente, F.; Indelicato, P.; Hönicke, P.; Müller, M.; Beckhoff, B.; Marques, J. P.; Santos, J. P.

2018-04-01

Fluorescence yields (FY) for the Ni K and L shells were determined by a theoretical and an experimental group within the framework of the International Initiative on X-ray Fundamental Parameters (FPs) collaboration. Coster-Kronig (CK) parameters were also measured for the L shell of Ni. Theoretical calculations of the same parameters were performed using the Dirac-Fock method, including relativistic and QED corrections. The experimental values for the FY and CK were determined at the PTB laboratory in the synchrotron radiation facility BESSY II, Berlin, Germany, and are compared to the corresponding calculated values.

Crystal structures and luminescence properties of two Cd(II) complexes based on 2-(1H-imidazol-1methyl)-6-methyl-1H-benzimidazole

International Nuclear Information System (INIS)

Zhang, Yuhong; Meng, Xiangru; Wen, Yu; Li, Peng; Ma, Lin; Zhang, Qiuju

2015-01-01

Two new complexes, {[Cd(immb)I 2 ].DMF} n (1) and {[Cd 3 (immb)(btc) 2 ]. H 2 O} n (2) (immb = 2-(1H-imidazol- 1-methyl)-6-methyl-1H-benzimidazole, btc = 1,2,3-benzenetricarboxylate, DMF = dimethyl formamide), have been synthesized and characterized. Single crystal X-ray diffraction shows that 1 exhibits a chain structure constructed by immb ligands bridging Cd(II) ions. In 2, Cd(II) ions are linked by immb ligands with bridging mode and btc3- anions with the μ 2 -η 2 :η 1 bonding pattern leading to a 2D structure. Luminescent properties have been investigated in the solid state at room temperature.

Measurements of He II Thermal Counterflow Using PIV Technique

International Nuclear Information System (INIS)

Zhang, T.; Van Sciver, S.W.

2004-01-01

Our previous experiments on the measurements of He II thermal counterflow using Particle Image Velocimetry (PIV) have shown that there exists a substantial discrepancy between the measured and theoretical values of normal fluid velocity. It was assumed that this is due to the slip velocity between tracer particles and liquid helium. In the present work, tracer particles with a much smaller mean diameter and a more uniform size distribution were selected in order to reduce the effect of slip velocity, and an improved two phase fluidized bed technique was used to introduce the particles into liquid helium. The normal fluid velocity of thermal counterflow was then measured using the PIV technique at various heat fluxes and bath temperatures. The experimental results, however, still show the existence of discrepancy between PIV measured particle velocities and the theoretical normal fluid velocity. A preliminary explanation of these results is given based on an interaction of tracer particles with the superfluid component in the He II

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.

Ab initio calculation of the interaction potentials of helium, neon, and methane as well as theoretical studies on their thermophysical properties and those of water vapor

International Nuclear Information System (INIS)

Hellmann, Robert

2009-01-01

Thermophysical properties of the pure gases helium, neon, methane and water vapor were calculated for low densities over wide temperature ranges. Statistical thermodynamics was used for the determination of the pressure virial coefficients. The kinetic theory of gases was utilized for the calculation of the transport and relaxation properties. So far kinetic theory was limited to linear molecules and has now been extended to molecules of arbitrary geometry to enable calculations on methane and water vapor. The interaction potentials, which are needed for all computations, were determined for helium, neon and methane from the supermolecular approach using quantum chemical ab initio methods. For water the interaction potentials were taken from the literature. The calculated values of the thermophysical properties for the four gases show very good agreement with the best experimental data. At very low and very high temperatures the theoretical values are more accurate than experimental data. (orig.)

Theoretical and experimental study of redox processes combined with adsorption phenomena under conditions of square-wave voltammetry

OpenAIRE

Gulaboski, Rubin

2001-01-01

Theoretical models of four electrode reactions coupled with adsorption phenomena under conditions of square-wave voltammetry are developed: simple surface redox reaction, surface catalytic reaction, cathodic stripping reaction of I order, and cathodic stripping reaction of II order.

Evaluating the Measurement Properties of the Self-Assessment of Treatment Version II, Follow-Up Version, in Patients with Painful Diabetic Peripheral Neuropathy

Directory of Open Access Journals (Sweden)

Floortje van Nooten

2017-01-01

Full Text Available Background. The Self-Assessment of Treatment version II (SAT II measures treatment-related improvements in pain and impacts and impressions of treatment in neuropathic pain patients. The measure has baseline and follow-up versions. This study assesses the measurement properties of the SAT II. Methods. Data from 369 painful diabetic peripheral neuropathy (PDPN patients from a phase III trial assessing capsaicin 8% patch (Qutenza® efficacy and safety were used in these analyses. Reliability, convergent validity, known-groups validity, and responsiveness (using the Brief Pain Inventory-Diabetic Neuropathy [BPI-DN] and Patient Global Impression of Change [PGIC] analyses were conducted, and minimally important differences (MID were estimated. Results. Exploratory factor analysis supported a one-factor solution for the six impact items. The SAT II has good internal consistency (Cronbach’s alpha: 0.96 and test-retest reliability (intraclass correlation coefficients: 0.62–0.88. Assessment of convergent validity showed moderate to strong correlations with change in other study endpoints. Scores varied significantly by level of pain intensity and sleep interference (p<0.05 defined by the BPI-DN. Responsiveness was shown based on the PGIC. MID estimates ranged from 1.2 to 2.4 (pain improvement and 1.0 to 2.0 (impact scores. Conclusions. The SAT II is a reliable and valid measure for assessing treatment improvement in PDPN patients.

Synthesis, Photophysical and Electrochemical Properties of a Mixed Bipyridyl-Phenanthrolyl Ligand Ru(II Heteroleptic Complex Having trans-2-Methyl-2-butenoic Acid Functionalities

Directory of Open Access Journals (Sweden)

Adewale O. Adeloye

2011-09-01

Full Text Available In this work, two ligands: 4-(trans-2-Methyl-2-butenoic acid-2,2'-bipyridine (L1 and 5-(trans-2-methyl-2-butenoic acid-1,10-phenanthroline (L2, with the corresponding mixed-ligand heteroleptic Ru(II complex were synthesized and characterized by FT-IR, 1H-, 13C-NMR spectroscopy and elemental analysis. The influence of the mixed functionalized polypyridyl ruthenium(II complex on the photophysical and electrochemical properties were investigated and compared to individual single-ligand homoleptic complexes. Interestingly, the mixed-ligand complex formulated as [RuL1L2(NCS2] exhibits broad and intense metal-to-ligand charge transfer (MLCT absorption with a high molar extinction coefficient (λmax = 514 nm, ε = 69,700 M−1 cm−1, better than those of individual single-ligand complexes, [Ru(L12(NCS2] and [Ru(L22(NCS2], and a strong photoluminescence intensity ratio in the red region at λem = 686 nm. The electrochemical properties of the complex indicated that the redox processes are ligand-based.

Theoretical Models and Operational Frameworks in Public Health Ethics

Science.gov (United States)

Petrini, Carlo

2010-01-01

The article is divided into three sections: (i) an overview of the main ethical models in public health (theoretical foundations); (ii) a summary of several published frameworks for public health ethics (practical frameworks); and (iii) a few general remarks. Rather than maintaining the superiority of one position over the others, the main aim of the article is to summarize the basic approaches proposed thus far concerning the development of public health ethics by describing and comparing the various ideas in the literature. With this in mind, an extensive list of references is provided. PMID:20195441

Quantum number theoretic transforms on multipartite finite systems.

Science.gov (United States)

Vourdas, A; Zhang, S

2009-06-01

A quantum system composed of p-1 subsystems, each of which is described with a p-dimensional Hilbert space (where p is a prime number), is considered. A quantum number theoretic transform on this system, which has properties similar to those of a Fourier transform, is studied. A representation of the Heisenberg-Weyl group in this context is also discussed.

Theoretical investigations on the structural, spectroscopic, electronic and thermodynamic properties of (3-Oxo-3H-benzo[f]chromen-1yl methyl N,N-dimethylcarbamodithioate-1ex

Directory of Open Access Journals (Sweden)

Kara Mehmet

2017-10-01

Full Text Available Hartree-Fock and Density Functional Theory (B3LYP, B3PW91 calculations for the ground state of (3-Oxo-3Hbenzo[ f]chromen-1-yl methyl N,N-dimethylcarbamodithioate have been presented and the calculated structural parameters and energetic properties have been compared with the available X-ray diffraction data. The vibrational frequencies have been calculated using optimized geometry of the molecule. The conformational properties of the molecule have been determined by computing molecular energy properties, in which torsional angle varied from -180° to +180° in steps of 10°. Moreover, natural bond orbital analysis and atomic charge analysis have been performed. Besides, HOMO and LUMO energies have been calculated and their pictures have been presented. Finally, molecular electrostatic potential and thermodynamic properties have been calculated. It is seen that the obtained theoretical results agree well with the available experimental values. In all the calculations, except for optimization and vibrational calculations, B3LYP level of theory with 6-311++G(d,p basis set has been used.

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.

On the Froehlich decomposition and the condensate fraction in He II

International Nuclear Information System (INIS)

Ghassib, H.B.; Sridhar, R.

1983-09-01

The method of extracting the Bose-Einstein condensate fraction in He II within the Froehlich decomposition scheme is revisited. A new simple formula for determining this fraction is derived. Possible experimental and theoretical implications are discussed. (author)

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.

A theoretical study of the structure and thermochemical properties of alkali metal fluoroplumbates MPbF3.

Science.gov (United States)

Boltalin, A I; Korenev, Yu M; Sipachev, V A

2007-07-19

Molecular constants of MPbF3 (M=Li, Na, K, Rb, and Cs) were calculated theoretically at the MP2(full) and B3LYP levels with the SDD (Pb, K, Rb, and Cs) and cc-aug-pVQZ (F, Li, and Na) basis sets to determine the thermochemical characteristics of the substances. Satisfactory agreement with experiment was obtained, including the unexpected nonmonotonic dependence of substance dissociation energies on the alkali metal atomic number. The bond lengths of the theoretical CsPbF3 model were substantially elongated compared with experimental estimates, likely because of errors in both theoretical calculations and electron diffraction data processing.

Enhanced Materials Based on Submonolayer Type-II Quantum Dots

Energy Technology Data Exchange (ETDEWEB)

Tamargo, Maria C [City College of New York, NY (United States); Kuskovsky, Igor L. [City Univ. (CUNY), NY (United States) Queens College; Meriles, Carlos [City College of New York, NY (United States); Noyan, Ismail C. [Columbia Univ., New York, NY (United States)

2017-04-15

We have investigated a nanostructured material known as sub-monolayer type-II QDs, made from wide bandgap II-VI semiconductors. Our goal is to understand and exploit their tunable optical and electrical properties by taking advantage of the type-II band alignment and quantum confinement effects. Type-II ZnTe quantum dots (QDs) in a ZnSe host are particularly interesting because of their relatively large valence band and conduction band offsets. In the current award we have developed new materials based on sub-monolayer type-II QDs that may be advantageous for photovoltaic and spintronics applications. We have also expanded the structural characterization of these materials by refining the X-ray diffraction methodologies needed to investigate them. In particular, we have 1) demonstrated ZnCdTe/ZnCdSe type-II QDs materials that have ideal properties for the development of novel high efficiency “intermediate band solar cells”, 2) we developed a comprehensive approach to describe and model the growth of these ultra-small type-II QDs, 3) analysis of the evolution of the photoluminescence (PL) emission, combined with other characterization probes allowed us to predict the size and density of the QDs as a function of the growth conditions, 4) we developed and implemented novel sophisticated X-ray diffraction techniques from which accurate size and shape of the buried type-II QDs could be extracted, 5) a correlation of the shape anisotropy with polarization dependent PL was observed, confirming the QDs detailed shape and providing insight about the effects of this shape anisotropy on the physical properties of the type-II QD systems, and 6) a detailed “time-resolved Kerr rotation” investigation has led to the demonstration of enhanced electron spin lifetimes for the samples with large densities of type-II QDs and an understanding of the interplay between the QDs and Te-isoelectroic centers, a defect that forms in the spacer layers that separate the QDs.

Intrinsic neutrino properties: As deduced from cosmology, astrophysics, accelerator and non-accelerator experiments

International Nuclear Information System (INIS)

Rosen, S.P.

1990-01-01

I review the intrinsic properties of neutrinos as deduced from cosmological, astrophysical, and laboratory experiments. Bounds on magnetic moments and theoretical models which yield large moments but small masses are briefly discussed. The MSW solution to the solar neutrino problem is reviewed in light of the existing data from the 37 Cl and Kamiokande II experiments. The combined data disfavor the adiabatic solution and tend to support either the large angle solution or the nonadiabatic one. In the former case the 71 Ga signal will be suppressed by the same factor as for 37 Cl, and in the latter case the suppression factor could be as large as 10 or more. 41 refs

Photocatalytical Properties and Theoretical Analysis of N, Cd-Codoped TiO2 Synthesized by Thermal Decomposition Method

Directory of Open Access Journals (Sweden)

Hongtao Gao

2012-01-01

Full Text Available N, Cd-codoped TiO2 have been synthesized by thermal decomposition method. The products were characterized by X-ray diffraction (XRD, scanning electron microscope (SEM, UV-visible diffuse reflectance spectra (DRS, X-ray photoelectron spectroscopy (XPS, and Brunauer-Emmett-Teller (BET specific surface area analysis, respectively. The products represented good performance in photocatalytic degradation of methyl orange. The effect of the incorporation of N and Cd on electronic structure and optical properties of TiO2 was studied by first-principle calculations on the basis of density functional theory (DFT. The impurity states, introduced by N 2p or Cd 5d, lied between the valence band and the conduction band. Due to dopants, the band gap of N, Cd-codoped TiO2 became narrow. The electronic transition from the valence band to conduction band became easy, which could account for the observed photocatalytic performance of N, Cd-codoped TiO2. The theoretical analysis might provide a probable reference for the experimentally element-doped TiO2 synthesis.

Development of ceramics based fuel, Phase II; Razvoj goriva na bazi keramike, II faza

Energy Technology Data Exchange (ETDEWEB)

Ristic, M M [Institute of Nuclear Sciences Vinca, Laboratorija za reaktorske materijale, Beograd (Serbia and Montenegro)

1962-12-15

Phase II of this task covers the following: testing the changes of UO{sub 2} properties during sintering; interpretation of results obtained from the analysis of the sintering process kinetics; fabrication of UO{sub 2} samples with cladding by vibrational compacting.

Rational Solutions of the Painlevé-II Equation Revisited

Science.gov (United States)

Miller, Peter D.; Sheng, Yue

2017-08-01

The rational solutions of the Painlevé-II equation appear in several applications and are known to have many remarkable algebraic and analytic properties. They also have several different representations, useful in different ways for establishing these properties. In particular, Riemann-Hilbert representations have proven to be useful for extracting the asymptotic behavior of the rational solutions in the limit of large degree (equivalently the large-parameter limit). We review the elementary properties of the rational Painlevé-II functions, and then we describe three different Riemann-Hilbert representations of them that have appeared in the literature: a representation by means of the isomonodromy theory of the Flaschka-Newell Lax pair, a second representation by means of the isomonodromy theory of the Jimbo-Miwa Lax pair, and a third representation found by Bertola and Bothner related to pseudo-orthogonal polynomials. We prove that the Flaschka-Newell and Bertola-Bothner Riemann-Hilbert representations of the rational Painlevé-II functions are explicitly connected to each other. Finally, we review recent results describing the asymptotic behavior of the rational Painlevé-II functions obtained from these Riemann-Hilbert representations by means of the steepest descent method.

Thiol-functionalized polysilsesquioxane as efficient adsorbent for adsorption of Hg(II) and Mn(II) from aqueous solution

International Nuclear Information System (INIS)

Niu, Yuzhong; Qu, Rongjun; Liu, Xiguang; Mu, Lei; Bu, Baihui; Sun, Yuting; Chen, Hou; Meng, Yangfeng; Meng, Lina; Cheng, Lin

2014-01-01

Highlights: • PMPSQ was promising adsorbent for the removal of Hg(II) and Mn(II). • The adsorption kinetics followed the pseudo-second-order model. • The adsorption isotherms can be described by the monolayer Langmuir model. • The adsorption was controlled by film diffusion and chemical ion-exchange mechanism. - Abstract: Thiol-functionalized polysilsesquioxane was synthesized and used for the adsorption of Hg(II) and Mn(II) from aqueous solution. Results showed that the optimal pH was about 6 and 5 for Hg(II) and Mn(II), respectively. Adsorption kinetics showed that the adsorption equilibriums were established within 100 min and followed pseudo-second-order model. Adsorption isotherms revealed that the adsorption capacities increased with the increasing of temperature. The adsorption was found to be well described by the monolayer Langmuir isotherm model and took place by chemical ion-exchange mechanism. The thermodynamic properties indicated the adsorption processes were spontaneous and endothermic nature. Selectively adsorption showed that PMPSQ can selectively adsorb Hg(II) from binary ion systems in the presence of the coexistent ions Mn(II), Cu(II), Pb(II), Co(II), and Ni(II). Based on the results, it is concluded that PMPSQ had comparable high adsorption efficiency and could be potentially used for the removal of Hg(II) and Mn(II) from aqueous solution

Measure theoretical approach to recurrent properties for quantum dynamics

International Nuclear Information System (INIS)

Otobe, Yoshiki; Sasaki, Itaru

2011-01-01

Poincaré's recurrence theorem, which states that every Hamiltonian dynamics enclosed in a finite volume returns to its initial position as close as one wishes, is a mathematical basis of statistical mechanics. It is Liouville's theorem that guarantees that the dynamics preserves the volume on the state space. A quantum version of Poincaré's theorem was obtained in the middle of the 20th century without any volume structures of the state space (Hilbert space). One of our aims in this paper is to establish such properties of quantum dynamics from an analog of Liouville's theorem, namely, we will construct a natural probability measure on the Hilbert space from a Hamiltonian defined on the space. Then we will show that the measure is invariant under the corresponding Schrödinger flow. Moreover, we show that the dynamics naturally causes an infinite-dimensional Weyl transformation. It also enables us to discuss the ergodic properties of such dynamics. (paper)

Measure theoretical approach to recurrent properties for quantum dynamics

Energy Technology Data Exchange (ETDEWEB)

Otobe, Yoshiki [Department of Mathematical Sciences, Shinshu University, Asahi 3-1-1, Matsumoto 390-8621 (Japan); Sasaki, Itaru, E-mail: otobe@math.shinshu-u.ac.jp, E-mail: isasaki@shinshu-u.ac.jp [Fiber-Nanotech Young Researcher Empowerment Center, Shinshu University, Asahi 3-1-1, Matsumoto 390-8621 (Japan)

2011-11-18

Poincare's recurrence theorem, which states that every Hamiltonian dynamics enclosed in a finite volume returns to its initial position as close as one wishes, is a mathematical basis of statistical mechanics. It is Liouville's theorem that guarantees that the dynamics preserves the volume on the state space. A quantum version of Poincare's theorem was obtained in the middle of the 20th century without any volume structures of the state space (Hilbert space). One of our aims in this paper is to establish such properties of quantum dynamics from an analog of Liouville's theorem, namely, we will construct a natural probability measure on the Hilbert space from a Hamiltonian defined on the space. Then we will show that the measure is invariant under the corresponding Schroedinger flow. Moreover, we show that the dynamics naturally causes an infinite-dimensional Weyl transformation. It also enables us to discuss the ergodic properties of such dynamics. (paper)

The 1989 progress report: theoretical Physics

International Nuclear Information System (INIS)

Laval, G.

1989-01-01

The 1989 progress report of the laboratory of theoretical Physics of the Polytechnic School (France) is presented. The investigations reported concern the following subjects: the transport of a passive vector by a flow, the conformal field theories, the dynamics of wetting, the electromagnetic properties of composite materials, the neutrino oscillations, the heavy ion collision phenomenology, the laser-plasma interaction, the construction of a code for simulating the evolution of magnetohydrodynamic instabilities in plasmas. The published papers, the conferences and the Laboratory staff are listed [fr

Finite size effects on the experimental observables of the Glauber model: a theoretical and experimental investigation

International Nuclear Information System (INIS)

Vindigni, A.; Bogani, L.; Gatteschi, D.; Sessoli, R.; Rettori, A.; Novak, M.A.

2004-01-01

We investigate the relaxation time, τ, of a dilute Glauber kinetic Ising chain obtained by ac susceptibility and SQUID magnetometry on a Co(II)-organic radical Ising 1D ferrimagnet doped with Zn(II). Theoretically we predicted a crossover in the temperature-dependence of τ, when the average segment is of the same order of the correlation length. Comparing the experimental results with theory we conclude that in the investigated temperature range the correlation length exceeds the finite length also in the pure sample

Finite size effects on the experimental observables of the Glauber model: a theoretical and experimental investigation

Energy Technology Data Exchange (ETDEWEB)

Vindigni, A. E-mail: alessandro.vindigni@unifi.it; Bogani, L.; Gatteschi, D.; Sessoli, R.; Rettori, A.; Novak, M.A

2004-05-01

We investigate the relaxation time, {tau}, of a dilute Glauber kinetic Ising chain obtained by ac susceptibility and SQUID magnetometry on a Co(II)-organic radical Ising 1D ferrimagnet doped with Zn(II). Theoretically we predicted a crossover in the temperature-dependence of {tau}, when the average segment is of the same order of the correlation length. Comparing the experimental results with theory we conclude that in the investigated temperature range the correlation length exceeds the finite length also in the pure sample.

Finite size effects on the experimental observables of the Glauber model: a theoretical and experimental investigation

Science.gov (United States)

Vindigni, A.; Bogani, L.; Gatteschi, D.; Sessoli, R.; Rettori, A.; Novak, M. A.

2004-05-01

We investigate the relaxation time, τ, of a dilute Glauber kinetic Ising chain obtained by ac susceptibility and SQUID magnetometry on a Co(II)-organic radical Ising 1D ferrimagnet doped with Zn(II). Theoretically we predicted a crossover in the temperature-dependence of τ, when the average segment is of the same order of the correlation length. Comparing the experimental results with theory we conclude that in the investigted temperature range the correlation length exceeds the finite length also in the pure sample.

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...

Partially Reconstructed Beauty Decays at LHCb for the Phase-II Upgrade

CERN Multimedia

Smith, Iwan Thomas

2017-01-01

Semileptonic beauty decays provide a theoretically clean probe of CKM Unitarity since their decay rates factorise into leptonic and hadronic currents. At hadron colliders the full kinematic properties of these decays cannot be determined due to the unreconstructable neutrino. The kinematics can however be inferred through the conservation of momentum perpendicular to the flight direction that can be resolved by the LHCb Vertex Locator (VELO). The RF foil is an essential component of the LHCb vertex locator (VELO), separating the secondary vacuum of the VELO from the primary vacuum of the LHC. The foil protects the VELO modules from beam induced effects such as RF waves, and protects the LHC vacuum from hardware effects such as outgassing. The RF foil contributes to the material budget of the experiment and degrades the quality of tracks resulting in a worsened resolution for the reconstructed production and decay vertices. The phase-II upgrade can greatly improve the performance of semileptonic measurements a...

Metallacarboranes and their interactions: theoretical insights and their applicability

Czech Academy of Sciences Publication Activity Database

Farras, P.; Juárez-Pérez, E. J.; Lepšík, Martin; Luque, R.; Núnez, R.; Teixidor, F.

2012-01-01

Roč. 41, č. 9 (2012), s. 3445-3463 ISSN 0306-0012 R&D Projects: GA AV ČR IAAX00320901 Institutional research plan: CEZ:AV0Z40550506 Keywords : density-functional theory * nonlinear-optical properties * NMR chemical-shifts * HIV protease * sandwich complexes Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 24.892, year: 2012

Experimental and theoretical investigation of vibrational spectra of coordination polymers based on TCE-TTF.

Science.gov (United States)

Olejniczak, Iwona; Lapiński, Andrzej; Swietlik, Roman; Olivier, Jean; Golhen, Stéphane; Ouahab, Lahcène

2011-08-01

The room-temperature infrared and Raman spectra of a series of four isostructural polymeric salts of 2,3,6,7-tetrakis(2-cyanoethylthio)-tetrathiafulvalene (TCE-TTF) with paramagnetic (Co(II), Mn(II)) and diamagnetic (Zn(II), Cd(II)) ions, together with BF(4)(-) or ClO(4)(-) anions are reported. Infrared and Raman-active modes are identified and assigned based on theoretical calculations for neutral and ionized TCE-TTF using density functional theory (DFT) methods. It is confirmed that the TCE-TTF molecules in all the materials investigated are fully ionized and interact in the crystal structure through cyanoethylthio groups. The vibrational modes related to the C=C stretching vibrations of TCE-TTF are analyzed assuming the occurrence of electron-molecular vibration coupling (EMV). The presence of the antisymmetric C=C dimeric mode provides evidence that charge transfer takes place between TCE-TTF molecules belonging to neighboring polymeric networks. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Theoretical investigation of structural and electronic properties of ultrathin nickle nanowire

Energy Technology Data Exchange (ETDEWEB)

Sing, Deobrat; Sonvane, Y. A. [Department of Applied Physics, S. V. National Institute of Technology, Surat, 395007 (India)

2016-04-13

We have performed first principles calculations for structural and electronic properties of ultrathin Nickle nanowire. We have systematically investigated the equilibrium structure and electronic properties of 4-Ni square, 5-Ni pentagonal, 5- Ni Pyramidal, 6- Ni pentagonal, 6-Ni Hexagonal and 7-Ni Hexagonal structure nanowires having different cross-sections with 4-7 Ni atoms per unit cell. The structural properties of the studied Ni nanowires were greatly different from those of face centered cubic bulk Ni. For each wire the equilibrium lattice constant was obtained. In the present result all the nanowires are found to be metallic. The density of charge revealed delocalized metallic bonding for all studied Ni nanowires.