First-principles study of ferroelectricity and isotope effects in H-bonded KH2PO4 crystals

By means of extensive first-principles calculations we studied the ferroelectric phase transition and the associated isotope effect in KH2PO4 (KDP). Our calculations revealed that the spontaneous polarization of the ferroelectric phase is due to electronic charge redistributions and ionic displacements which are a consequence of proton ordering, and not vice versa. The experimentally observed double-peaked proton distribution in the paraelectric phase cannot be explained by a dynamics of only protons. This requires, instead, collective displacements within clusters that include also the heavier ions. These tunneling clusters can explain the recent evidence of tunneling obtained from Compton scattering measurements. The sole effect of mass change upon deuteration is not sufficient to explain the huge isotope effect. Instead, we find that structural modifications deeply connected with the chemistry of the H bonds produce a feedback effect on tunneling that strongly enhances the phenomenon. The resulting influence of the geometric changes on the isotope effect agrees with experimental data from neutron scattering. Calculations under pressure allowed us to analyze the issue of universality in the disappearance of ferroelectricity upon compression. Compressing DKDP so that the distance between the two peaks in the deuteron distribution is the same as for protons in KDP, corresponds to a modification of the underlying double-well potential, which becomes 23 meV shallower. This energy difference is what is required to modify the O-O distance in such a way as to have the same distribution for protons and deuterons. At the high pressures required experimentally, the above feedback mechanism is crucial to explain the magnitude of the geometrical effect.

Synthesis and characterization of amphiphilic star copolymers of 2-(dimethylamino) ethyl methacrylate and methyl methacrylate: Effects of architecture and composition

Six amphiphilic star copolymers comprising hydrophilic units of 2-(dimethylamino)ethyl methacrylate (DMAEMA) and hydrophobic units of methyl methacrylate (MMA) were prepared by the sequential group transfer polymerization (GTP) of the two comonomers and ethylene glycol dimethacrylate (EGDMA) cross-linker. Four star-block copolymers of different compositions, one miktoarm star, and one statistical copolymer star were synthesized. The molecular weights (MWs) and MW distributions of all the star copolymers and their linear homopolymer and copolymer precursors were characterized by gel permeation chromatography (GPC), while the compositions of the stars were determined by proton nuclear magnetic resonance (H-1 NMR) spectroscopy. Tetrahydrofuran (THF) solutions of all the star copolymers were characterized by static light scattering to determine the absolute weight-average MW ((M) over bar (w)) and the number of arms of the stars. The R, of the stars ranged between 359,000 and 565,000 g mol(-1), while their number of arms ranged between 39 and 120. The star copolymers were soluble in acidic water at pH 4 giving transparent or slightly opaque solutions, with the exception of the very hydrophobic DMAEMA(10)-b-MMA(30)-star, which gave a very opaque solution. Only the random copolymer star was completely dispersed in neutral water, giving a very opaque solution. The effective pKs of the copolymer stars were determined by hydrogen ion titration and were found to be in the range 6.5-7.6. The pHs of precipitation of the star copolymer solutions/dispersions were found to be between 8.8-10.1, except for the most hydrophobic DMA-EMA(10)-b-MMA(30)-Star, which gave a very opaque solution over the whole pH range. (c) 2006 Elsevier Ltd. All rights reserved.

Aerosol properties, in-canopy gradients, turbulent fluxes and VOC concentrations at a pristine forest site in Amazonia

Aerosol physical and chemical properties were measured in a forest site in central Amazonia (Cuieiras reservation, 2.61S; 60.21W) during the dry season of 2004 (Aug-Oct). Aerosol light scattering and absorption, mass concentration, elemental composition and size distributions were measured at three tower levels (Ground: 2 m; Canopy: 28 m, and Top: 40 m). For the first time, simultaneous eddy covariance fluxes of fine mode particles and volatile organic compounds (VOC) were measured above the Amazonian forest canopy. Aerosol fluxes were measured by eddy covariance using a Condensation Particle Counter (CPC) and a sonic anemometer. VOC fluxes were measured by disjunct eddy covariance using a Proton Transfer Reaction Mass Spectrometer (PTR-MS). At nighttime, a strong vertical gradient of phosphorus and potassium in the aerosol coarse mode was observed, with higher concentrations at Ground level. This suggests a source of primary biogenic particles below the canopy. Equivalent black carbon measurements indicate the presence of light-absorbing aerosols from biogenic origin. Aerosol number size distributions typically consisted of superimposed Aitken (76 nm) and accumulation modes (144 nm), without clear events of new particle formation. Isoprene and monoterpene fluxes reached respectively 7.4 and 0.82 mg m(-2) s(-1) around noon. An average fine particle flux of 0.05 +/- 0.10 10(6) m(-2) s(-1) was calculated, denoting an equilibrium between emission and deposition fluxes of fine mode particles at daytime. No significant correlations were found between VOC and fine mode aerosol concentrations or fluxes. (C) 2009 Elsevier Ltd. All rights reserved.

GLUON SATURATION AND THE FROISSART BOUND: A SIMPLE APPROACH

At very high energies we expect that the hadronic cross sections satisfy the Froissart bound, which is a well-established property of the strong interactions. In this energy regime we also expect the formation of the Color Glass Condensate, characterized by gluon saturation and a typical momentum scale: the saturation scale Q(s). In this paper we show that if a saturation window exists between the nonperturbative and perturbative regimes of Quantum Chromodynamics (QCD), the total cross sections satisfy the Froissart bound. Furthermore, we show that our approach allows us to described the high energy experimental data on pp/p (p) over bar total cross sections.

Antihyperon polarization in high-energy inclusive processes

We propose a model for the antihyperon polarization in high-energy proton-nucleus inclusive reactions, based on the final-state interactions between the antihyperons and other produced particles (predominantly pions). To formulate this idea, we use the previously obtained low-energy pion-(anti-)hyperon interaction using effective chiral Lagrangians, and a hydrodynamic parametrization of the background matter, which expands and decouples at a certain freezeout temperature.

Reaction mechanisms in the (6)Li+(59)Co system

The reactions induced by the weakly bound (6)Li projectile interacting with the intermediate mass target (59)Co were investigated. Light charged particles singles and alpha-d coincidence measurements were performed at the near barrier energies E(lab) = 17.4, 21.5, 25.5 and 29.6 MeV. The main contributions of the different competing mechanisms are discussed. A statistical model analysis. Continuum-Discretized Coupled-Channels (CDCC) calculations and two-body kinematics were used as tools to provide information to disentangle the main components of these mechanisms. A significant contribution of the direct breakup was observed through the difference between the experimental sequential breakup cross section and the CDCC prediction for the non-capture breakup cross section. (C) 2009 Elsevier B.V. All rights reserved.

Transfer reactions in the investigation of light-nuclei nucleosynthesis

Cross sections for the (6)Li(p,gamma)(7)Be, (7)Li(n,gamma)(8)Li (8)Li(n,gamma)(9)Li and (8)Li(p,gamma)(9)Be capture reactions have been investigated in the framework of the potential model. The main ingredients of the potential model are the potentials used to generate the continuum and bound-state wave functions and spectroscopic factors of the corresponding bound systems. The spectroscopic factors for the (7)Li circle times n=(8)Li(gs), (8)Li circle times n=(9)Li(gs) bound systems were obtained from a FR-DWBA analysis of neutron transfer reactions induced by (8)Li radioactive beam on a (9)Be target, while spetroscopic factor for the (8)Li circle times n=(9)Be(gs) bound system were obained from a proton transfer reaction. From the obtained capture reaction cross section, reaction rate for the (8)Li(n,gamma)(9)Li and (8)Li(p,gamma)(9)Be direct neutron and proton capture were determined and compared with other experimental and calculated values.

Nuclear Magnetic Resonance Study of Hydrated Bentonite

Impedance spectroscopy and nuclear magnetic resonance (NMR) were used to investigate the mobility of water molecules located in the interlayer space of H(+) - exchanged bentonite clay. The conductivity obtained by ac measurements was 1.25 x 10(-4) S/cm at 298 K. Proton ((1)H) lineshapes and spin-lattice relaxation times were measured as a function of temperature over the temperature range 130-320 K. The NMR experiments exhibit the qualitative features associated with the proton motion, namely the presence of a (1)H NMR line narrowing and a well-defined spin-lattice relaxation rate maximum. The temperature dependence of the proton spin-lattice relaxation rates was analyzed with the spectral density function appropriate for proton dynamics in a two-dimensional system. The self-diffusion coefficient estimated from our NMR data, D similar to 2 x 10(-7) cm(2)/s at 300 K, is consistent with those reported for exchanged montmorillonite clay hydrates studied by NMR and quasi-elastic neutron scattering (QNS).

Phase behavior and nanomechanical mapping of block ionomer complexes

Block ionomer complexes SSEBS-c-PCL were prepared, as a consequence of proton transfer from the sulfonic acid of sulfonated polystyrene-block- poly(ethylene-ran-butylene)-block-polystyrene (SSEBS) to the tertiary amine of a tertiary amine terminated poly(?-caprolactone) (APCL). The phase behavior of SSEBS-c-PCL was thoroughly investigated and the results showed that APCL in SSEBS-c-PCL displays unique crystallization behavior owing to the influence of interactions between the amine and sulfonic acid groups as well as the effects of confinement. Further, small-angle X-ray scattering study revealed that SSEBS-c-PCL displays a less ordered micro-phase structure compared to SSEBS. A quantitative mapping of mechanical properties at the nanoscale was achieved using peak force mode atomic force microscopy. It is found that the block ionomer complex possesses a higher average elastic modulus after complexation with crystallizable APCL. Additionally, the moduli for both hard and soft phases increase and the phase with higher modulus assignable to the hard SPS component shows much more pronounced changes after complexation, confirming that APCL interacts mainly with the SPS blocks. This provides an understanding of the composition and nanomechanical properties of these new block ionomer complexes and an alternative insight into the micro-phase structures of multi-phase materials.

Síntese e caracterização de poliacrilamidas modificadas para utilização na indústria do petróleo

Modified polyacrylamides with ≅ 0.2 mol % of N,N-dihexylacrylamide and hydrolysis degree from 0 to 25 % were synthesized by micellar copolymerization. The hydrophobic monomer was obtained by the reaction between acryloyl chloride and N,Ndihexylamine and characterized by infrared (IR) and proton nuclear magnetic resonance (1H NMR) spectroscopy. The polymer molecular structures were determined through 1H and 13C NMR spectroscopy and the polymers were studied in dilute and semi-dilute regimes by viscometry, rheometry, static light scattering and photon correlation spectroscopy, at the temperature range from 25 to 55 ºC. The data obtained by viscometry showed that the intrinsic viscosity from the hydrolyzed polymers is larger than the precursor polymers at the same ionic strength. The comparison between the charged polymers showed that the polymer with higher hydrolysis degree has a more compact structure in formation water (AFS). The increase of temperature led to an enhanced reduced viscosity to the polymers in Milli-Q water (AMQ), although, in brine, only the unhydrolyzed polymer had an increase in the reduced viscosity with the temperature, and the hydrolyzed derivatives had a decrease in the reduced viscosity. The static light scattering (SLS) analyses in salt solutions evidenced a decrease of weight-average molecular weight (⎯Mw) with the increase of the hydrolysis degree, due to the reduction of the thermodynamic interactions between polymer and solvent, which was evidenced by the decrease of the second virial coefficient (A2). The polymers showed more than one relaxation mode in solution, when analyzed by photon correlation spectroscopy, and these modes were attributed to isolated coils and aggregates of several sizes. The aggregation behavior depended strongly on the ionic strength, and also on the temperature, although in a lower extension. The polymers showed large aggregates in all studied conditions, however, their solutions did not displayed a good increase in water viscosity to be used in enhanced oil recovery (EOR) processes

Search for the standard model Higgs boson produced in association with W and Z bosons in pp collisions at root s=7 TeV

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Inclusive b-hadron production cross section with muons in pp collisions at root s=7 TeV

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Measurement of Bose-Einstein correlations in pp collisions at root s=0.9 and 7 TeV

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Strange particle production in pp collisions at root s=0.9 and 7 TeV

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Search for large extra dimensions in the diphoton final state at the Large Hadron Collider

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)