Distribution of neutral prilocaine in a phospholipid bilayer: Insights from molecular dynamics simulations

In this work, we report a 20-ns constant pressure molecular dynamics simulation of prilocaine (PLC), in amine-amide local anesthetic, in a hydrated liquid crystal bilayer of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidylcholine. The partition of PLC induces the lateral expansion of the bilayer and a concomitant contraction in its thickness. PLC molecules are preferentially found in the hydrophobic acyl chains region, with a maximum probability at similar to 12 angstrom from the center of the bilayer (between the C(4) and C(5) methylene groups). A decrease in the acyl chain segmental order parameter, vertical bar S-CD vertical bar, compared to neat bilayers, is found, in good agreement with experimental H-2-NMR studies. The decrease in vertical bar S-CD vertical bar induced by PLC is attributed to a larger accessible volume per lipid in the acyl chain region. (C) 2008 Wiley Periodicals, Inc.

Evolução de estruturas primordiais

Understanding the way in which large-scale structures, like galaxies, form remains one of the most challenging problems in cosmology today. The standard theory for the origin of these structures is that they grew by gravitational instability from small, perhaps quantum generated, °uctuations in the density of dark matter, baryons and photons over an uniform primordial Universe. After the recombination, the baryons began to fall into the pre-existing gravitational potential wells of the dark matter. In this dissertation a study is initially made of the primordial recombination era, the epoch of the formation of the neutral hydrogen atoms. Besides, we analyzed the evolution of the density contrast (of baryonic and dark matter), in clouds of dark matter with masses among 104M¯ ¡ 1010M¯. In particular, we take into account the several physical mechanisms that act in the baryonic component, during and after the recombination era. The analysis of the formation of these primordial objects was made in the context of three models of dark energy as background: Quintessence, ¤CDM(Cosmological Constant plus Cold Dark Matter) and Phantom. We show that the dark matter is the fundamental agent for the formation of the structures observed today. The dark energy has great importance at that epoch of its formation

Anelastic relaxation due to hydrogen in Ti-35Nb-7Zr-5Ta alloy

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Indirect optical transitions from carriers trapped on the delta doping and on the parabolic quantum well

In this work, doped AlGaAs/GaAs parabolic quantum wells (PQW) with different well widths (from 1000 angstrom up to 3000 angstrom) were investigated by means of photoluminescence (PL) measurements. In order to achieve the 2DEG inside the PQW Si delta doping is placed at both side of the well. We have observed that the thickness of this space layer plays a major rule on the characteristics of the 2DEG. It has to be thicker enough to prevent any diffusions of Si to the well and thin enough to allow electrons migration inside the well. From PL measurement, we have observed beside the intra well transitions, indirect transitions involving still trapped electron on the delta doping and holes inside the PQW. For the thinness sample, we have measured a well defined PL peak at low energy side of the GaAs bulk emission. With the increasing of the well thickness this peak intensity decreases and for the thickest sample it almost disappears. Our theoretical calculation indicated that carriers (electron and holes) are more placed at the center of the PQW. In this way, when the well thickness increases the distance between electrons on the delta doping and holes on the well also increases, it decreases the probability of occurrence of these indirect optical transitions. (C) 2012 Published by Elsevier B.V. Selection and/or peer-review under responsibility of Universidade Federal de Juiz de Fora, Brazil.

Stability of neutral functional differential equations in terms of measures

In this paper we investigate the relationships between different concepts of stability in measure for the solutions of an autonomous or periodic neutral functional differential equation.

DFT study of alpha-alanine as a function of the medium polarity

The zwitterionic (Z) form, neutral (N) form and transition structure (TS) connecting N to Z, have been studied at the B3LYP/6-31++G** level of calculation by using the SCRF methodology. The intramolecular proton transfer from oxygen to nitrogen atoms of alpha -alanine and vibrational spectrum were analyzed in the different environments employed: acetonitrile, ethanol, carbon tetrachloride and gas phase. The Z species is a stationary point in acetonitrile and ethanol, but not in carbon tetrachloride and gas phase media. The geometry of N, Z and TS was similar in acetonitrile and ethanol. The vibrational spectrum of Z was similar in the two solvents studied. (C) 2001 Elsevier B.V. B.V. All lights reserved.

Theoretical study of the structure and stability of NbxOy, and NbxOy+ (x = 1-3; y = 2-5, 7, 8) clusters

Geometric, thermodynamic and electronic properties of cluster neutrals NbxOy and cations NbxOy+ (x = 1-3; y = 2-5, 7, 8) have been characterized theoretically. A DFT calculation using a hybrid combination of B3LYP with contracted Huzinaga basis sets. Numerical results of the relative stabilities, ionization potentials and band gaps of different clusters are in agreement with experiment. Analysis of dissociation channels supports the more stable building blocks as formed by NbO2, NbO2+ NbO3 and NbO3+ stoichiometries. The net atomic charges suggest that oxygen donor molecules can interact more favorably on central niobium atoms of cluster cations, while the interaction with oxygen acceptor molecules is more favorable on the terminal oxygen atoms of neutral clusters. A topological analysis of the electron localization function gradient field indicates that the clusters may be described as having a strong ionic interaction between Nb and O atoms. Published by Elsevier B.V. B.V.

Confinement of neutral fermions by a pseudoscalar double-step potential in 1+1 dimensions

The problem of confinement of neutral fermions in two-dimensional space-time is approached with a pseudoscalar double-step potential in the Dirac equation. Bound-state solutions are obtained when the coupling is of sufficient intensity. The confinement is made plausible by arguments based on effective mass and anomalous magnetic interaction. (C) 2003 Elsevier B.V. B.V. All rights reserved.

Scattering of neutral fermions by a pseudoscalar potential step in two-dimensional spacetime

The problem of scattering of neutral fermions in two-dimensional spacetime is approached with a pseudoscalar potential step in the Dirac equation. Some unexpected aspects of the solutions beyond the absence of Klein's paradox are presented. An apparent paradox concerning the uncertainty principle is solved by introducing the concept of effective Compton wavelength. Added plausibility for the existence of bound-state solutions in a pseudoscalar double-step potential found in a recent Letter is given. (C) 2003 Elsevier B.V. B.V. All rights reserved.

The peremptory influence of a uniform background for trapping neutral fermions with an inversely linear potential

The problem of neutral fermions subject to an inversely linear potential is revisited. It is shown that an infinite set of bound-state solutions can be found on the condition that the fermion is embedded in an additional uniform background potential. An apparent paradox concerning the uncertainty principle is solved by introducing the concept of effective Compton wavelength.

Bounded solutions of neutral fermions with a screened Coulomb potential

The intrinsically relativistic problem of a fermion subject to a pseudoscalar screened Coulomb plus a uniform background potential in two-dimensional space-time is mapped into a Sturm-Liouville. This mapping gives rise to an effective Morse-like potential and exact bounded solutions are found. It is shown that the uniform background potential determinates the number of bound-state solutions. The behaviour of the eigenenergies as well as of the upper and lower components of the Dirac spinor corresponding to bounded solutions is discussed in detail and some unusual results are revealed. An apparent paradox concerning the uncertainty principle is solved by recurring to the concepts of effective mass and effective Compton wavelength. (c) 2005 Elsevier B.V. All rights reserved.

Trapping neutral fermions with kink-like potentials

The intrinsically relativistic problem of neutral fermions subject to kink-like potentials (similar to tanh gamma x) is investigated and the exact bound-state solutions are found. Apart from the lonely hump solutions for E = +/- mc(2), the problem is mapped into the exactly solvable Sturm-Liouville problem with a modified Poschl-Teller potential. An apparent paradox concerning the uncertainty principle is solved by resorting to the concepts of effective mass and effective Compton wavelength. (c) 2005 Elsevier B.V. All rights reserved.

Relativistic confinement of neutral fermions with a trigonometric tangent potential

The problem of neutral fermions subject to a pseudoscalar potential is investigated. Apart from the solutions for E = +/- mc(2), the problem is mapped into the Sturm-Liouville equation. The case of a singular trigonometric tangent potential (similar to tan gamma x) is exactly solved and the complete set of solutions is discussed in some detail. It is revealed that this intrinsically relativistic and true confining potential is able to localize fermions into a region of space arbitrarily small without the menace of particle-antiparticle production.

Effect of rinsing with water immediately after neutral gel and foam fluoride topical application on enamel remineralization: An in situ study

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Comments about some species abundance patterns: classic, neutral, and niche partitioning models

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)