Self-assembling of phenothiazine compounds investigated by small-angle X-ray scattering and electron paramagnetic resonance spectroscopy

Small-angle X-ray scattering (SAXS) and electron paramagnetic resonance (EPR) have been carried out to investigate the structure of the self-aggregates of two phenothiazine drugs, chlorpromazine (CPZ) and trifluoperazine (TFP), in aqueous solution. In the SAXS studies, drug solutions of 20 and 60 mM, at pH 4.0 and 7.0, were investigated and the best data fittings were achieved assuming several different particle form factors with a homogeneous electron density distribution in respect to the water environment. Because of the limitation of scattering intensity in the q range above 0.15 angstrom(-1), precise determination of the aggregate shape was not possible and all of the tested models for ellipsoids, cylinders, or parallelepipeds fitted the experimental data equally well. The SAXS data allows inferring, however, that CPZ molecules might self-assemble in a basis set of an orthorhombic cell, remaining as nanocrystallites in solution. Such nanocrystals are composed of a small number of unit cells (up to 10, in c-direction), with CPZ aggregation numbers of 60-80. EPR spectra of 5- and 16-doxyl stearic acids bound to the aggregates were analyzed through simulation, and the dynamic and magnetic parameters were obtained. The phenothiazine concentration in EPR experiments was in the range of 5-60 mM. Critical aggregation concentration of TFP is lower than that for CPZ, consistent with a higher hydrophobicity of TFP. At acidic pH 4.0 a significant residual motion of the nitroxide relative to the aggregate is observed, and the EPR spectra and corresponding parameters are similar to those reported for aqueous surfactant micelles. However, at pH 6.5 a significant motional restriction is observed, and the nitroxide rotational correlation times correlate very well with those estimated for the whole aggregated particle from SAXS data. This implies that the aggregate is densely packed at this pH and that the nitroxide is tightly bound to it producing a strongly immobilized EPR spectrum. Besides that, at pH 6.5 the differences in motional restriction observed between 5- and 16-DSA are small, which is different from that observed for aqueous surfactant micelles.

Resonances in a trapped 3D Bose-Einstein condensate under periodically varying atomic scattering length

Nonlinear oscillations of a 3D radial symmetric Bose-Einstein condensate under periodic variation in time of the atomic scattering length have been studied. The time-dependent variational approach is used for the analysis of the characteristics of nonlinear resonances in the oscillations of the condensate. The bistability in oscillations of the BEC width is investigated. The dependence of the BEC collapse threshold on the drive amplitude and parameters of the condensate and trap is found. Predictions of the theory are confirmed by numerical simulations of the full Gross-Pitaevskii equation.

Aspects of a dynamical gluon mass approach to elastic hadron scattering at LHC

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

alpha alpha scattering in halo effective field theory

We study the two-alpha-particle (alpha alpha) system in an Effective Field Theory (EFT) for halo-like systems. We propose a power Counting that incorporates the subtle interplay of strong and electromagnetic forces leading to a narrow resonance at an energy of about 0.1 MeV. We investigate the EFT expansion in detail, and compare its results with existing low-energy aa phase shifts and previously determined effective-range parameters. Good description of the data is obtained with a surprising amount of fine-tuning. This scenario can be viewed as an expansion around the limit where, when electromagnetic interactions are turned off, the (8)Be ground state is at threshold and exhibits conformal invariance. We also discuss possible extensions to systems with more than two alpha particles. (c) 2008 Elsevier B.V. All rights reserved.

COMPLEX KOHN VARIATIONAL PRINCIPLE FOR 2-NUCLEON BOUND-STATE AND SCATTERING WITH THE TENSOR POTENTIAL

Complex Kohn variational principle is applied to the numerical solution of the fully off-shell Lippmann-Schwinger equation for nucleon-nucleon scattering for various partial waves including the coupled S-3(1), D-3(1), channel. Analytic expressions are obtained for all the integrals in the method for a suitable choice of expansion functions. Calculations with the partial waves S-1(0), P-1(1), D-1(2), and S-3(1)-D-3(1) of the Reid soft core potential show that the method converges faster than other solution schemes not only for the phase shift but also for the off-shell t matrix elements. We also show that it is trivial to modify this variational principle in order to make it suitable for bound-state calculation. The bound-state approach is illustrated for the S-3(1)-D-3(1) channel of the Reid soft-core potential for calculating the deuteron binding, wave function, and the D state asymptotic parameters. (c) 1995 Academic Press, Inc.

Small-angle X-ray scattering study of gelation and aging of Eu3+-doped sol-gel-derived siloxane-poly(oxyethylene) nanocomposites

The aggregation, gelation, and aging of urea-cross-linked siloxane-poly(oxyethylene) nanohybrids [(U600)-n] containing two different amounts of europium triflate initially dissolved in an ethanol-water mixture were investigated by in situ small-angle X-ray scattering (SAXS). For both low (n = [O]/[Eu] = 80) and high (n = 25) europium contents, the SAXS intensity was attributed to the formation of siloxane clusters of about 8-11 Angstrom in size. Siloxane cluster formation and growth is a rapid process in hybrids with low Eu contents and slow in Eu-rich hybrids. An additional contribution to the scattering intensity at very low angles was attributed to the formation of a coarse structure level. At this secondary level, the structure can be described as a set of dense domains containing siloxane clusters embedded in a depleted matrix composed of unfolded polymer chains and solvent. By fitting a theoretical function for this model to the experimental SAXS curves, relevant structural parameters were determined as functions of time during the sol-gel transition and gel aging. For hybrids with low europium contents (n = 80), the size of the siloxane clusters remains essentially invariant, whereas the dense segregation domains progressively grow. In hybrids with high doping contents (n = 25), the preponderant structure variation during the first stages of the sol-gel transformation is the slow growth of siloxane clusters. For these hybrids, the segregation of siloxane clusters forming dense domains occurs only during advanced stages of the process.

On the scattering of comets by a planet

In this paper, numerical simulations are made, using the three-dimensional restricted three-body problem as the mathematical model, to calculate the effects of a swing-by with the planet Saturn in the orbit of a comet. To show the results, the orbit of the comet is classified in four groups: elliptic direct, elliptic retrograde, hyperbolic direct and hyperbolic retrograde. Then, the modification in the orbit of the comet due to the close approach is shown in plots that specify from which group the comet's orbit is coming and to which group it is going. Several families of orbits are found and shown in detail. An analysis about the trends as parameters (position and velocity at the periapse) vary is performed and the influence of each of them is shown and explained. The result is a collection of maps that describe the evolution of the trajectory of the comet due to the close approach. Those maps can be used to estimate the probability of some events, like the capture or escape of a comet. An example of this technique is shown in the paper. (C) 2005 COSPAR. Published by Elsevier Ltd. All rights reserved.

Raman scattering, differential scanning calorimetry and Nd3+ spectroscopy in alkali niobium tellurite glasses

Alkali niobium tellurite glasses have been prepared and some of their properties measured by differential scanning calorimetry and Raman scattering. The vitreous domain was established in the pseudo ternary phases diagram for the system TeO2-Nb2O5-(0.5K(2)O-0.5Li(2)O). Raman scattering shows that for samples in the TeO2 rich part of the phase diagram the vitreous structure is composed essentially of (TeO4) units connected by the vertices, as in the alpha-TeO2 crystal. The addition of alkali and niobium oxides causes depolymerization to occur with structures composed essentially of (TeO3) and (NbO6) units. Samples with the composition (mol%) 80TeO(2)-10Nb(2)O(5)-5K(2)O-5Li(2)O, stable against crystallization, were prepared containing up to 10% mol Nd3+. The addition of this oxide increases the rigidity of the vitreous network shifting characteristic temperatures to higher temperatures. For the 10% Nd3+ sample amorphous phase separation is assumed to exist from the observation of two glass transition temperatures. Spectroscopic properties such as Judd-Ofelt Omega(lambda) intensity parameters, radiative emission probabilities, and induced emission cross sections were calculated. From these results and also from the emission quenching observed as a function of Nd3+ concentration, we suggest that these glasses could be utilized in optical amplifying devices. (C) 1999 Elsevier B.V. B.V. All rights reserved.

Differential cross sections for target excitation and positronium formation in positron-helium scattering

Positronium formation and target excitation in positron-helium scattering have been investigated using the close-coupling approximation with realistic wave functions for the positronium and helium atoms. The following eight states have been used in the close-coupling scheme: He(1s1s), He(1s2(1)s), He(1s2(1)p), He(1s3(1)s), He(1s3(1)p), Ps(1s), Ps(2s), and Ps(2p), where Ps stands for the positronium atom. Calculations are reported of differential cross sections for elastic scatering,, inelastic target excitation to He(1s2(1)s) and He(1s2(1)p) slates, and rearrangement transition to Ps(1s), Ps(2s), and Ps(2p) states for incident positron energies between 40 and 200 eV. The coincidence parameters for the transition to the He(1s2(1)p) state of helium are also reported and briefly discussed. [S1050-2947(98)05101-4].

NN scattering: Chiral predictions for asymptotic observables

We assume that the nuclear potential for distances larger than 2.5 fm is given just by the exchanges of one and two pions and, for the latter, we adopt a model based on chiral symmetry and subthreshold pion-nucleon amplitudes, which contains no free parameters. The predictions produced by this model for nucleon-nucleon observables are calculated and shown to agree well with both experiment and those due to phenomenological potentials.

Small-angle x-ray scattering study of the structural evolution of the drying of sonogels with the liquid phase exchanged by acetone

The structural evolution on the drying of wet sonogels of silica with the liquid phase exchanged by acetone, obtained from tetraethoxisilane sonohydrolysis, was studied in situ by small-angle x-ray scattering (SAXS). The periods associated to the structural evolution as determined by SAXS are in agreement with those classical ones established on basis of the features of the evaporation rate of the liquid phase in the obtaining of xerogels. The wet gel can be described as formed by primary particles (microclusters), with characteristic length a ∼ 0.67 nm and surface which is fractal, linking together to form mass fractal structures with mass fractal dimension D=2.24 in a length scale ξ∼6.7 nm. As the network collapses while the liquid/vapor meniscus is kept out of the gel volume, the mass fractal structure becomes more compacted by increasing D and decreasing ξ, with smoothing of the fractal surface of the microclusters. The time evolution of the density of the wet gels was evaluated exclusively from the SAXS parameters ξ, D, and a. The final dried acetone-exchanged gel presents Porod's inhomogeneity length of about 2.8 nm and apparently exhibits an interesting singularity D →3, as determined by the mass fractal modeling used to fit the SAXS intensity data for the obtaining of the parameters ξ and D.

Sodium dodecyl sulfate (SDS) effect on the thermal stability of oxy-HbGp: Dynamic light scattering (DLS) and small angle X-ray scattering (SAXS) studies

Glossoscolex paulistus (HbGp) hemoglobin is an oligomeric protein, presenting a quaternary structure constituted by 144 globin and 36 non-globin chains (named linkers) with a total molecular mass of 3.6MDa. SDS effects on the oxy-HbGp thermal stability were studied, by DLS and SAXS, at pH 5.0, 7.0 and 9.0. DLS and SAXS data show that the SDS-oxy-HbGp interactions induce a significant decrease of the protein thermal stability, with the formation of larger aggregates, at pH 5.0. At pH 7.0, oxy-HbGp undergoes complete oligomeric dissociation, with increase of temperature, in the presence of SDS. Besides, oxy-HbGp 3.0mg/mL, pH 7.0, in the presence of SDS, has the oligomeric dissociation process reduced as compared to 0.5mg/mL of protein. At pH 9.0, oxy-HbGp starts to dissociate at 20°C, and the protein is totally dissociated at 50°C. The thermal dissociation kinetic data show that oxy-HbGp oligomeric dissociation at pH 7.0, in the presence of SDS, is strongly dependent on the protein concentration. At 0.5mg/mL of protein, the oligomeric dissociation is complete and fast at 40 and 42°C, with kinetic constants of (2.1±0.2)×10-4 and (5.5±0.4)×10-4s-1, respectively, at 0.6mmol/L SDS. However, at 3.0mg/mL, the oligomeric dissociation process starts at 46°C, and only partial dissociation, accompanied by aggregates formation is observed. Moreover, our data show, for the first time, that, for 3.0mg/mL of protein, the oligomeric dissociation, denaturation and aggregation phenomena occur simultaneously, in the presence of SDS. Our present results on the surfactant-HbGp interactions and the protein thermal unfolding process correspond to a step forward in the understanding of SDS effects. © 2013 Elsevier B.V.

Cetyltrimethylammonium chloride (CTAC) effect on the thermal stability of oxy-HbGp: Dynamic light scattering (DLS) and small angle X-ray scattering (SAXS) studies

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

Theoretical prevision for the low-energy 3S1-3D1 mixing parameters

Using a recent shape-independent approximation for the 3S1-3D1 mixing parameter, theoretical prevision for the low-energy mixing parameters is made. The present prevision is consistent with the deuteron binding energy, its asymptotic D-state to S-state ratio, ηd, the triplet-scattering length, and the meson exchange tail of the tensor nucleon-nucleon potential. The theoretical prevision up to an incident laboratory energy of 25 MeV is consistent with the recent multi-energy determination of mixing parameters, but is much higher than many single-energy determinations of the same. The low single-energy values of the mixing parameter could be reproduced by meson-theoretical potentials only with a substantially reduced ηd. © 1994 The American Physical Society.

Effects of a CPT-even and Lorentz-violating nonminimal coupling on electron-positron scattering

We propose a new CPT-even and Lorentz-violating nonminimal coupling between fermions and Abelian gauge fields involving the CPT-even tensor (K-F)(mu nu alpha beta) of the standard model extension. We thus investigate its effects on the cross section of the electron-positron scattering by analyzing the process e(+) + e(-) -> mu(+) + mu(-). Such a study was performed for the parity-odd and parity-even nonbirefringent components of the Lorentz-violating (K-F)(mu nu alpha beta) tensor. Finally, by using experimental data available in the literature, we have imposed upper bounds as tight as 10(-12) (eV)(-1) on the magnitude of the CPT-even and Lorentz-violating parameters while nonminimally coupled. DOI: 10.1103/PhysRevD.86.125033