Linear response functions for a vibrational configuration interaction state

Linear response functions are implemented for a vibrational configuration interaction state allowing accurate analytical calculations of pure vibrational contributions to dynamical polarizabilities. Sample calculations are presented for the pure vibrational contributions to the polarizabilities of water and formaldehyde. We discuss the convergence of the results with respect to various details of the vibrational wave function description as well as the potential and property surfaces. We also analyze the frequency dependence of the linear response function and the effect of accounting phenomenologically for the finite lifetime of the excited vibrational states. Finally, we compare the analytical response approach to a sum-over-states approach

A stress relaxation model for the viscoelastic solids based on the steady-state creep equation

Creep and stress relaxation are inherent mechanical behaviors of viscoelastic materials. It is considered that both are different performances of one identical physical phenomenon. The relationship between the decay stress and time during stress relaxation has been derived from the power law equation of the steady-state creep. The model was used to analyse the stress relaxation curves of various different viscoelastic materials (such as pure polycrystalline ice, polymers, foods, bones, metal, animal tissues, etc.). The calculated results using the theoretical model agree with the experimental data very well. Here we show that the new mathematical formula is not only simple but its parameters have the clear physical meanings. It is suitable to materials with a very broad scope and has a strong predictive ability.

A rare case of solution and solid state inter-conversion of two copper(II) dimers and a copper(II) chain

Three Cu(II)-azido complexes of formula [Cu2L2(N-3)(2)] (1), [Cu2L2(N-3)(2)]center dot H2O (2) and [CuL(N-3)](n) (3) have been synthesized using the same tridentate Schiff base ligand HL (2-[(3-methylaminopropylimino)-methyl]-phenol), the condensation product of N-methyl-1,3-propanediamine and salicyldehyde). Compounds 1 and 2 are basal-apical mu-1,1 double azido bridged dimers. The dimeric structure of 1 is centro-symmetric but that of 2 is non-centrommetric. Compound 3 is a mu-1,1 single azido bridged 1D chain. The three complexes interconvert in solution and can be obtained in pure form by carefully controlling the synthetic conditions. Compound 2 undergoes an irreversible transformation to 1 upon dehydration in the solid state. The magnetic properties of compounds 1 and 2 show the presence of weak antiferromagnetic exchange interactions mediated by the double 1,1-N-3 azido bridges (J = -2.59(4) and -0.10(1) cm-(1), respectively). The single 1,1-N-3 bridge in compound 3 mediates a negligible exchange interaction.

Cell activation state influences the modulation of HLA-DR surface expression on human monocytes/macrophages by parenteral fish oil lipid emulsion

Abnormal surface expression of HLA-DR by leukocytes is associated with a poor prognosis in critical care patients. Critical care patients often receive total parenteral nutrition with lipid emulsion (LE). In this study we evaluated the influence of fish oil LE (FO) on human monocyte/macrophage (M phi) expression of surface HLA-DR under distinct activation states. Mononuclear leukocytes from the peripheral blood of healthy volunteers (n = 18) were cultured for 24 hours without LE (control) or with 3 different concentrations (0.1, 0.25, and 0.5%) of the follow LE: a) pure FO b) FO in association (1:1 v/v) with LE composed of 50% medium-chain trygliceride and 50% soybean oil (MCTSO), and c) pure MCTSO. The leukocytes were also submitted to different cell activation states, as determinate by INF-gamma addition time: no INF-gamma addition, 18 hours before, or at the time of LE addition. HLA-DR expression on M phi surface was evaluated by flow cytometry using specific monoclonal antibodies. In relation to controls (for 0.1%, 0.25%, and 0.5%: 100) FO decreased the expression of HLA-DR when added alone [in simultaneously-activated M phi, for 0.1%: 70 (59 +/- 73); for 0.25%: 51 (48 +/- 56); and for 0.5%: 52.5(50 +/- 58)] or in association with MCTSO [in simultaneously-activated M phi, for 0.1%: 50.5 (47 +/- 61); for 25%: 49 (45 +/- 52); and for 05 %: 51 (44 +/- 54) and in previously-activated M phi, for 1.0 % : 63 (44 +/- 88); for 0.25%: 70 (41 +/- 88); and for 0.5%: 59.5 (39 +/- 79)] in culture medium (Friedman p<0.05). In relation to controls (for 0.1%, 0.25%, and 0.5%: 100), FO did not influence the expression of these molecules on non-activated M phi [for 0.1 % : 87.5 (75 +/- 93); for 0.25%: 111 (98 +/- 118); and for 0.5%: 101.5 (84 +/- 113)]. Results show that parenteral FO modulates the expression of HLA-DR on human M phi surface accordingly to leukocyte activation state. Further clinical studies evaluating the ideal moment of fish oil LE infusion to modulate leukocyte functions may contribute to a better understanding of its immune modulatory properties.

A study of the relaxation dynamics in a quadrupolar NMR system using Quantum State Tomography

This article reports a relaxation study in an oriented system containing spin 3/2 nuclei using quantum state tomography (QST). The use of QST allowed evaluating the time evolution of all density matrix elements starting from several initial states. Using an appropriated treatment based on the Redfield theory, the relaxation rate of each density matrix element was measured and the reduced spectral densities that describe the system relaxation were determined. All the experimental data could be well described assuming pure quadrupolar relaxation and reduced spectral densities corresponding to a superposition of slow and fast motions. The data were also analyzed in the context of Quantum Information Processing, where the coherence loss of each qubit of the system was determined using the partial trace operation. (C) 2008 Elsevier Inc. All rights reserved.

Solvation in Pure Liquids: What Can Be Learned from the Use of Pairs of Indicators?

The solvation of six solvatochromic probes in a large number of solvents (33-68) was examined at 25 degrees C. The probes employed were the following: 2,6-diphenyl-4-(2,4,6-triphenylpyridinium-1-yl) phenolate (RB); 4-[(E)2-(1-methylpyridinium-4-yl)ethenyl] phenolate, MePM; 1-methylquinolinium-8-olate, QB; 2-bromo-4-[(E)-2-(1-methylpyridinium-4-yl)ethenyl] phenolate, MePMBr, 2,6-dichloro-4-(2,4,6-triphenyl pyridinium-1-yl) phenolate (WB); and 2,6-dibromo-4-[(E)-2-(1-methylpyridinium-4-yl)ethenyl] phenolate, MePMBr(2), respectively. Of these, MePMBr is a novel compound. They can be grouped in three pairs, each with similar pK(a) in water but with different molecular properties, for example, lipophilicity and dipole moment. These pairs are formed by RB and MePM; QB and MePMBr; WB and MePMBr(2), respectively. Theoretical calculations were carried out in order to calculate their physicochemical properties including bond lengths, dihedral angles, dipole moments, and wavelength of absorption of the intramolecular charge-transfer band in four solvents, water, methanol, acetone, and DMSO, respectively. The data calculated were in excellent agreement with available experimental data, for example, bond length and dihedral angles. This gives credence to the use of the calculated properties in explaining the solvatochromic behaviors observed. The dependence of an empirical solvent polarity scale E(T)(probe) in kcal/mol on the physicochemical properties of the solvent (acidity, basicity, and dipolarity/polarizability) and those of the probes (pK(a), and dipole moment) was analyzed by using known multiparameter solvation equations. For each pair of probes, values of E(T)(probe) (for example, E(T)(MePM) versus E(T)(RB)) were found to be linearly correlated with correlation coefficients, r, between 0.9548 and 0.9860. For the mercyanine series, the values of E(T)(probe) also correlated linearly, with (r) of 0.9772 (MePMBr versus MePM) and 0.9919 (MePMBr(2) versus MePM). The response of each pair of probes (of similar pK(a)) to solvent acidity is the same, provided that solute-solvent hydrogen-bonding is not seriously affected by steric crowding (as in case of RB). We show, for the first time, that the response to solvent dipolarity/polarizability is linearly correlated to the dipole moment of the probes. The successive introduction of bromine atoms in MePM (to give MePMBr, then MePMBr(2)) leads to the following linear decrease: pK(a) in water, length of the phenolate oxygen-carbon bond, length of the central ethylenic bond, susceptibility to solvent acidity, and susceptibility to solvent dipolarity/polarizability. Thus studying the solvation of probes whose molecular structures are varied systematically produces a wealth of information on the effect of solute structure on its solvation. The results of solvation of the present probes were employed in order to test the goodness of fit of two independent sets of solvent solvatochromic parameters.

Influence of the physiological state on infestation by Rhipicephalus microplus in dairy cows

The purpose of this study was to identify the influence of physiological state, season, breed, number of lactations, dairy productivity, and stocking rate on infestation by Rhipicephalus microplus in dairy cows. Two hundred cows were selected through proportional representative sampling at the Seropédica Experimental Station (Pesagro-Rio), Brazil. Fully or partially engorged R. microplus females measuring between 4.5 and 8.0. mm were counted on the right side of each animal. The tick infestation prevalence data were analyzed in relation to the risk factors, using multiple logistic regression. Associations between prevalence and its possible influencing determinants were measured using odds ratios. The average tick count of cows during the peripartum and lactation periods was significantly higher (p<0.05; OR=4.82) than the count in dry cows. Taurine animals showed significantly higher infestation (p<0.05; OR=3.28) than pure zebuine animals. Among cross-bred animals, the infestation was higher (p<0.05) in F1 animals (1/2 taurine × 1/2 zebuine) than in Girolando animals (5/8 zebuine × 3/8 taurine). Primiparous cows (p<0.05) had significantly heavier infestations than multiparous cows. Dairy production showed a positive correlation with tick infestation (p<0.03; OR=2.94), such that the most productive animals were the most parasitized ones. Animals kept at high densities were significantly more heavily infested (p<0.05, OR=6.32) than animals kept at low density. First-lactation and high-productivity taurine animals were more vulnerable to R. microplus, thus comprising a high-risk group in dairy herds. © 2012 Elsevier GmbH.

Harmonic superspace from the Ad'S IND. 5' × 'S POT. 5' pure spinor formalism

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Potentiodynamic behaviour of CuA1Ag alloys in NaOH: a comparative study related to the pure metals electrochemistry

The mechanism of electrochemical oxidation of surface reformed CuA1Ag alloys having different composition of heat treatment, in 0.5 M NaOH was studied by means of cyclic polarization, constant potential electrolysis, ICP, AA, SEM and EDX. The surface reformation consisted of a repetitive triangular potential sweep (RTPS) between H 2 and O 2 evolution at 100 mV s -1 in the working solution itself, performed in order to increase the electrode roughness and obtain a quasi-stationary I/E profile in which the potentiodynamic behaviour of copper and silver was clearly revealed. The alloys suffer aluminum dealloying after such an RTPS. The quasi-stationary cyclic polarization curve exhibits a multiplicity of current peaks which have been related to the electrochemical reactions involving the pure alloying elements. Complex potential perturbation programmes in regions having different anodic and cathodic limits allowed the study of the mechanism of the electrochemical oxidation of the surface reformed alloys and the compare with that corresponding to the pure metals. The basic differences between the electro-oxidation processes of the surface reformed CuA1Ag alloys with respect to those established for the high purity alloying metals are the splitting of the peaks corresponding to the formation of the Cu(I) and Ag(I) species. © 1991.

IMPROVEMENT TO THE MARGINAL COPING FIT OF COMMERCIALLY PURE TITANIUM CAST IN PHOSPHATE-BONDED INVESTMENT BY USING A SIMPLE PATTERN COATING TECHNIQUE

Statement of problem. Coatings of zirconite, Y2O3 or ZrO2 on wax patterns before investing in phosphate-bonded investments have been recommended to reduce the reaction layer in titanium castings, but they are not easily obtainable. Spinel-based investments are relatively stable with molten titanium and could be used as coatings to improve the quality of castings made with those investments. Purpose. The purpose of this study was to evaluate the effect of pattern coating with a commercial spinel-based investment before investing in 1 of 3 phosphate-bonded investments on the marginal coping fit and surface roughness of commercially pure titanium castings. Material and methods. Ten square acrylic resin patterns (12 x 12 x 2 mm) per group were invested in the phosphate-bonded investments Rematitan Plus (RP), Rema Exakt (RE), and Castorit Super C (CA) with or without a coating of the spinel-based investment, Rematitan Ultra (RU). After casting, the specimens were cleaned and the surface roughness was measured with a profilometer. Copings for dental implants with conical abutment were invested, eliminated, and cast as previously described. The copings were cleaned and misfit was measured with a profile projector (n=10). For both tests, the difference between the mean value of RU only and each value of the phosphate-bonded investment was calculated, and the data were analyzed by 2-way ANOVA and Tukey's HSD test (alpha=.05). In addition, the investment roughness was measured in bar specimens (30 x 10 x 10 mm), and the data (n=10) were analyzed by 1-way ANOVA and Tukey's HSD post hoc test (alpha=.05). Results. Two-way ANOVA for casting surface roughness was significant because of the investment, the coating technique, and the interaction between variables. One-way ANOVA was performed to prove the interaction term, and Tukey's post hoc test showed that RP with coating had the lowest mean, while RP had the highest. CA with coating was not different from RP with coating or CA without coating. RE with coating was similar to CA, while RE was different from all groups. For coping marginal fit, the 2-way ANOVA was significant for the investment, the coating technique, and the interaction between variables. The interaction was analyzed by1-way ANOVA and Tukey's HSD test that showed no significant difference among the coated groups, which had better marginal fit than the groups without coating. Among the groups without coating, CA had significant lower marginal misfit than RP, while RE was not different from CA and RP. For the investment surface roughness, the 1-way ANOVA was significant. CA and RU were smoother than RE and RP (P<.001). Conclusions. The coating technique improved the quality of castings fabricated with phosphate-bonded investments. (J Prosthet Dent 2012;108:51-57)

Bioassay guided purification of the antimicrobial fraction of a Brazilian propolis from Bahia state

Abstract Background Brazilian propolis type 6 (Atlantic forest, Bahia) is distinct from the other types of propolis especially due to absence of flavonoids and presence of other non-polar, long chain compounds, but presenting good in vitro and in vivo antimicrobial activity. Several authors have suggested that fatty acids found in this propolis might be responsible for its antimicrobial activity; however, so far no evidence concerning this finding has been reported in the literature. The goals of this study were to evaluate the antibacterial activity of the main pure fatty acids in the ethanolic extract and fractions and elucidate the chemical nature of the bioactive compounds isolated from Brazilian propolis type 6. Methods Brazilian propolis type 6 ethanolic extract (EEP), hexane fraction (H-Fr), major fatty acids, and isolated sub-fractions were analyzed using high performance liquid chromatography (HPLC), high resolution gas chromatography with flame ionization detection (HRGC-FID), and gas chromatography-mass spectrometry (GC-MS). Three sub-fractions of H-Fr were obtained through preparative HPLC. Antimicrobial activity of EEP, H-Fr, sub-fractions, and fatty acids were tested against Staphyloccus aureus ATCC 25923 and Streptococcus mutans Ingbritt 1600 using minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC). Results EEP and H-Fr inhibited the growth of the microorganisms tested; nevertheless, no antimicrobial activity was found for the major fatty acids. The three sub-fractions (1, 2, and 3) were isolated from H-Fr by preparative HPLC and only sub-fraction 1 showed antimicrobial activity. Conclusion a) The major fatty acids tested were not responsible for the antimicrobial activity of propolis type 6; b) Sub-fraction 1, belonging to the benzophenone class, was responsible for the antimicrobial activity observed in the present study. The identification of the bioactive compound will improve the development of more efficient uses of this natural product.

The Effects of Privatization of State-Owned Enterprises in Poland and East Germany

The main goal of this project was to propose appropriate methods of analysing the effects of the privatisation of state-owned enterprises, methods which were then tested on a limited sample of 16 Polish and 8 German enterprises privatised in 1992. A considerable amount of information was collected relating to the six-year period 1989-1994 relating to most aspects of the companies' activities. The effects of privatisation were taken to be those changes within the enterprises which were the result of privatisation, in such areas as production, the productivity of labour and fixed assets, investments and innovations, employment and wages, economic incentives (especially for top managers), financing (internal and external sources), bad debts and economic effects (financial analysis). A second important goal was to identify the main factors which represent methodological obstacles in surveys of the effects of privatisation during a period of fundamental transformation of the entire economic system. The list of enterprises for the research was compiled in such a way as to allow for the differentiation of ownership structures of privatised firms and to permit (at least to a certain extent) the empirical verification of some hypotheses regarding the privatisation process. The enterprises selected were divided into the following three groups representing (as far as possible) various types of ownership structures or types of control: (1) enterprises control by strategic investors (domestic or foreign), (2) enterprises controlled by employees (employee-owned companies), (3) enterprises controlled by managers. Formal methods such as econometric models with varying parameters were used to separate pure privatisation effects from other factors which influence various aspects of an enterprise's working, including policies on the productivity of labour and capital, average wages, the remuneration of top managers, etc. While the group admits that their findings and conclusions cannot be treated as representative of all privatised enterprises in Poland and Germany, they found considerable convergence with their findings and those of other surveys conducted on a wider scale. The main hypotheses that were confirmed included that privatisation (especially in companies controlled by large investors and managers) leads to a significant increase in the effectiveness of these production process, growing pay differentials between different employee groups (e.g. between executives and rank-and-file employees) and between different jobs and positions within particular professional groups. They also confirmed the growing importance in incentives to top executives of incentives linked with the company's economic effects (particularly profit-related incentives), long-term incentives and the capital market.

A Preliminary Study of the Separation of the Copper Sulfides from Sphalerite and the Effect of Certain Reagents on Some of the Pure Copper Minerals in Synthetic Mixtures

The problem of separating the copper sulfide minerals from sphalerite, in copper - zinc ores, has been a difficult one. This is largely due to the lack of adequate research and the small amount of data obtainable on the behavior of copper and zinc sulfide minerals in flotation circuits.

"The State Starts from the Family": Peace and Harmony in Tajikistan's Eastern Pamirs

Based on anthropological fieldwork between 2008 and 2011, this article focuses on how people in Tajikistan's eastern Pamirs conceptualize well-being through the establishment of peace and harmony. An exploration of the interactional use of the terms ‘peace’ and ‘harmony’ in Kyrgyz and Tajik (tynchtyk, yntymak, tinji, and vahdat) makes manifest that the meanings of these terms are connected to the fields of ‘family’, ‘leadership’, and ‘state’. Basing their reasoning on the officially promoted analogy between family and state, people in the eastern Pamirs distinguish between social spaces that are related to well-being and those that are not. As a factor of distinction, and crucial to the establishment of peace and harmony, the moral quality of leadership plays an important role. Positive experiences of such leadership as balanced and morally pure are mainly identified and witnessed within families and neighbourhoods and only occasionally in state institutions. This discrepancy raises the question of where to locate boundaries between good and bad, moral and immoral, harmonious and conflictual. Thus, this article contributes not only to the study of local concepts of well-being in Central Asia but also to the study of local concepts of ‘ill-being’ which challenge them.

Reaction pathways in the solid state synthesis of multiferroic BiFeO 3

The obtaining of multiferroicBiFeO3 as a pure single-phase product is particularly complex since the formation of secondary phases seems to be unavoidable. The process by which these secondary impurities are formed is studied by analyzing the diffusion and solidstate reactivity of the Bi2O3–Fe2O3 system. Experimental evidence is reported which indicates that the progressive diffusion of Bi3+ ions into the Fe2O3 particles governs the solidstatesynthesis of the perovskite BiFeO3 phase. However a competition is established between the diffusion process which tends to complete the formation of BiFeO3, and the crystallization of stable Bi2Fe4O9 mullite crystals, which tend to block that formation reaction.