Integral form of Yang-Mills equations and its gauge invariant conserved charges

Despite the fact that the integral form of the equations of classical electrodynamics is well known, the same is not true for non-Abelian gauge theories. The aim of the present paper is threefold. First, we present the integral form of the classical Yang-Mills equations in the presence of sources and then use it to solve the long-standing problem of constructing conserved charges, for any field configuration, which are invariant under general gauge transformations and not only under transformations that go to a constant at spatial infinity. The construction is based on concepts in loop spaces and on a generalization of the non-Abelian Stokes theorem for two-form connections. The third goal of the paper is to present the integral form of the self-dual Yang-Mills equations and calculate the conserved charges associated with them. The charges are explicitly evaluated for the cases of monopoles, dyons, instantons and merons, and we show that in many cases those charges must be quantized. Our results are important in the understanding of global properties of non-Abelian gauge theories.

Do charges to freight trucks and trains in the European Union reflect their social marginal costs? Application to the case of Spain

In the last few years, the European Union (EU) has become greatly concerned about the environmental costs of road transport in Europe as a result of the constant growth in the market share of trucks and the steady decline in the market share of railroads. In order to reverse this trend, the EU is promoting the implementation of additional charges for heavy goods vehicles (HGV) on the trunk roads of the EU countries. However, the EU policy is being criticised because it does not address the implementation of charges to internalise the external costs produced by automobiles and other transport modes such as railroad. In this paper, we first describe the evolution of the HGV charging policy in the EU, and then assess its practical implementation across different European countries. Second, and of greater significance, by using the case study of Spain, we evaluate to what extent the current fees on trucks and trains reflect their social marginal costs, and consequently lead to an allocative-efficient outcome. We found that for the average case in Spain the truck industry meets more of the marginal social cost produced by it than does the freight railroad industry. The reason for this lies in the large sums of money paid by truck companies in fuel taxes, and the subsidies that continue to be granted by the government to the railroads.

Making the case for grid-connected photovoltaics in Brazil

In the developed world, grid-connected photovoltaics (PVs) are the fastest-growing segment of the energy market. From 1999 to 2009, this industry had a 42% compound annual growth-rate. From 2009 to 2013, it is expected to grow to 45%, and in 2013 the achievement of grid parity - when the cost of solar electricity becomes competitive with conventional retail (including taxes and charges) grid-supplied electricity - is expected in many places worldwide. Grid-connected PV is usually perceived as an energy technology for developed countries, whereas isolated, stand-alone PV is considered as more suited for applications in developing nations, where so many individuals still lack access to electricity. This rationale is based on the still high costs of PV when compared with conventional electricity. We make the case for grid-connected PV generation in Brazil, showing that with the declining costs of PV and the rising prices of conventional electricity, urban populations in Brazil will also enjoy grid parity in the present decade. We argue that governments in developing nations should act promptly and establish the mandates and necessary conditions for their energy industry to accumulate experience in grid-connected PV, and make the most of this benign technology in the near future. (C) 2010 Elsevier Ltd. All rights reserved.

Molecular and Electronic Structure of the Peptide Subunit of Geobacter sulfurreducens Conductive Phi from First Principles

The respiration of metal oxides by the bacterium Geobacter sulfurreducens requires the assembly of a small peptide (the GS pilin) into conductive filaments termed pili. We gained insights into the contribution of the GS pilin to the pilus conductivity by developing a homology model and performing molecular dynamics simulations of the pilin peptide in vacuo and in solution. The results were consistent with a predominantly helical peptide containing the conserved a-helix region required for pilin assembly but carrying a short carboxy-terminal random-coiled segment rather than the large globular head of other bacterial pilins. The electronic structure of the pain was also explored from first principles and revealed a biphasic charge distribution along the pilin and a low electronic HOMO-LUMO gap, even in a wet environment. The low electronic band gap was the result of strong electrostatic fields generated by the alignment of the peptide bond dipoles in the pilin's alpha-helix and by charges from ions in solution and amino acids in the protein. The electronic structure also revealed some level of orbital delocalization in regions of the pilin containing aromatic amino acids and in spatial regions of high resonance where the HOMO and LUMO states are, which could provide an optimal environment for the hopping of electrons under thermal fluctuations. Hence, the structural and electronic features of the pilin revealed in these studies support the notion of a pilin peptide environment optimized for electron conduction.

Gas-phase reactivity of protonated 2-oxazoline derivatives: mass spectrometry and computational studies

RATIONALE: Oxazolines have attracted the attention of researchers worldwide due to their versatility as carboxylic acid protecting groups, chiral auxiliaries, and ligands for asymmetric catalysis. Electrospray ionization tandem mass spectrometric (ESI-MS/MS) analysis of five 2-oxazoline derivatives has been conducted, in order to understand the influence of the side chain on the gas-phase dissociation of these protonated compounds under collision-induced dissociation (CID) conditions. METHODS: Mass spectrometric analyses were conducted in a quadrupole time-of-flight (Q-TOF) spectrometer fitted with electrospray ionization source. Protonation sites have been proposed on the basis of the gas-phase basicity, proton affinity, atomic charges, and a molecular electrostatic potential map obtained on the basis of the quantum chemistry calculations at the B3LYP/6-31 + G(d, p) and G2(MP2) levels. RESULTS: Analysis of the atomic charges, gas-phase basicity and proton affinities values indicates that the nitrogen atom is a possible proton acceptor site. On the basis of these results, two main fragmentation processes have been suggested: one taking place via neutral elimination of the oxazoline moiety (99 u) and another occurring by sequential elimination of neutral fragments with 72 u and 27 u. These processes should lead to formation of R+. CONCLUSIONS: The ESI-MS/MS experiments have shown that the side chain could affect the dissociation mechanism of protonated 2-oxazoline derivatives. For the compound that exhibits a hydroxyl at the lateral chain, water loss has been suggested to happen through an E2-type elimination, in an exothermic step. Copyright (C) 2012 John Wiley & Sons, Ltd.

Synthesis and Photodynamic Effect of New Highly Photostable Decacationically Armed [60]- and [70]Fullerene Decaiodide Monoadducts To Target Pathogenic Bacteria and Cancer Cells

Novel water-soluble decacationically armed C-60 and C-70 decaiodide monoadducts, C-60- and C-70[>M(C3N6+C3)(2)], were synthesized, characterized, and applied as photosensitizers and potential nano-PDT agents against pathogenic bacteria and cancer cells. A high number of cationic charges per fullerene cage and H-bonding moieties were designed for rapid binding to the anionic residues displayed on the outer parts of bacterial cell walls. In the presence of a high number of electron-donating iodide anions as parts of quaternary ammonium salts in the arm region, we found that C-70[>M(C3N6+C3)(2)] produced more HO center dot than C-60[>M(C3N6+C3)(2)], in addition to O-1(2). This finding offers an explanation of the preferential killing of Gram-positive and Gram-negative bacteria by C-60[>M(C3N6+C3)(2)] and C-70[>M(C3N6+C3)(2)], respectively. The hypothesis is that O-1(2) can diffuse more easily into porous cell walls of Gram-positive bacteria to reach sensitive sites, while the less permeable Gram-negative bacterial cell wall needs the more reactive HO center dot to cause real damage.

Charge generation, charge transport, and residual charge in the electrospinning of polymers: A review of issues and complications

Electrospinning has become a widely implemented technique for the generation of nonwoven mats that are useful in tissue engineering and filter applications. The overriding factor that has contributed to the popularity of this method is the ease with which fibers with submicron diameters can be produced. Fibers on that size scale are comparable to protein filaments that are observed in the extracellular matrix. The apparatus and procedures for conducting electrospinning experiments are ostensibly simple. While it is rarely reported in the literature on this topic, any experience with this method of fiber spinning reveals substantial ambiguities in how the process can be controlled to generate reproducible results. The simplicity of the procedure belies the complexity of the physical processes that determine the electrospinning process dynamics. In this article, three process domains and the physical domain of charge interaction are identified as important in electrospinning: (a) creation of charge carriers, (b) charge transport, (c) residual charge. The initial event that enables electrospinning is the generation of region of excess charge in the fluid that is to be electrospun. The electrostatic forces that develop on this region of charged fluid in the presence of a high potential result in the ejection of a fluid jet that solidifies into the resulting fiber. The transport of charge from the charge solution to the grounded collection device produces some of the current which is observed. That transport can occur by the fluid jet and through the atmosphere surrounding the electrospinning apparatus. Charges that are created in the fluid that are not dissipated remain in the solidified fiber as residual charges. The physics of each of these domains in the electrospinning process is summarized in terms of the current understanding, and possible sources of ambiguity in the implementation of this technique are indicated. Directions for future research to further articulate the behavior of the electrospinning process are suggested. (C) 2012 American Institute of Physics. [doi: 10.1063/1.3682464]

Electronic stopping cross sections for protons in Al2O3: an experimental and theoretical study

The electronic stopping cross section (SCS) of Al2O3 for proton beams is studied both experimentally and theoretically. The measurements are made for proton energies from 40 keV up to 1 MeV, which cover the maximum stopping region, using two experimental methods, the transmission technique at low energies (similar to 40-175 keV) and the Rutherford backscattering at high energies (approximate to 190-1000 keV). These new data reveal an increment of 16% in the SCS around the maximum stopping with respect to older measurements. The theoretical study includes electronic stopping power calculations based on the dielectric formalism and on the transport cross section (TCS) model to describe the electron excitations of Al2O3. The non-linear TCS calculations of the SCS for valence electrons together with the generalized oscillator strengths (GOS) model for the core electrons compare well with the experimental data in the whole range of energies considered.

Electrostatic potentials and polarization effects in proton-molecule interactions by means of multipoles from the quantum theory of atoms in molecules

Some atomic multipoles (charges, dipoles and quadrupoles) from the Quantum Theory of Atoms in Molecules (QTAIM) and CHELPG charges are used to investigate interactions between a proton and a molecule (F2, Cl2, BF, AlF, BeO, MgO, LiH, H2CO, NH3, PH3, BF3, and CO2). Calculations were done at the B3LYP/6-311G(3d,3p) level. The main aspect of this work is the investigation of polarization effects over electrostatic potentials and atomic multipoles along a medium to long range of interaction distances. Large electronic charge fluxes and polarization changes are induced by a proton mainly when this positive particle approaches the least electronegative atom of diatomic heteronuclear molecules. The search for simple equations to describe polarization on electrostatic potentials from QTAIM quantities resulted in linear relations with r-4 (r is the interaction distance) for many cases. Moreover, the contribution from atomic dipoles to these potentials is usually the most affected contribution by polarization what reinforces the need for these dipoles to a minimal description of purely electrostatic interactions. Finally, CHELPG charges provide a description of polarization effects on electrostatic potentials that is in disagreement with physical arguments for certain of these molecules. (c) 2012 Wiley Periodicals, Inc.

Interactions between 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid and gamma-Al2O3 (100) surface calculated by density functional theory

The main aim of this work is to investigate the 1-butyl-3-methylimidazolium tetrafluoroborate ([C4C1Im]+[BF4]-) ionic liquid (IL) adsorption on the gamma-Al2O3 (100) by density functional theory calculations to try to rationalize the adsorption as an electrostatic phenomenon. Optimized geometries and interaction energies of IL one-monolayer on the gamma-Al2O3 were obtained on high surface coverage (one cationanion pair per 94.96 nm2). A study of dispersion force was made to estimate its contribution to the adsorption. Overall, the process is ruled by electrostatic interaction between ions and surface. Adsorption of the anion [BF4]- and cation [C4C1Im]+ was also studied by Bader charge analysis and charge density difference for supported and unsupported situations. It is suggested that the IL ions have their charges maintained with significant anion cloud polarization inward to the acid aluminum sites. (c) 2012 Wiley Periodicals, Inc.

Characterization of selectivity and pharmacophores of type 1 sea anemone toxins by screening seven Na-v sodium channel isoforms

During their evolution, animals have developed a set of cysteine-rich peptides capable of binding various extracellular sites of voltage-gated sodium channels (VGSC). Sea anemone toxins that target VGSCs delay their inactivation process, but little is known about their selectivities. Here we report the investigation of three native type 1 toxins (CGTX-II, delta-AITX-Bcg1a and delta-AITX-Bcg1b) purified from the venom of Bunodosoma cangicum. Both delta-AITX-Bcg1a and delta-AITX-Bcg1b toxins were fully sequenced. The three peptides were evaluated by patch-clamp technique among Nav1.1-1.7 isoforms expressed in mammalian cell lines, and their preferential targets are Na(v)1.5 > 1.6 > 1.1. We also evaluated the role of some supposedly critical residues in the toxins which would interact with the channels, and observed that some substitutions are not critical as expected. In addition, CGTX-II and delta-AITX-Bcg1a evoke different shifts in activation/inactivation Boltzmann curves in Nav1.1 and 1.6. Moreover, our results suggest that the interaction region between toxins and VGSCs is not restricted to the supposed site 3 (S3-54 linker of domain IV), and this may be a consequence of distinct surface of contact of each peptide vs. targeted channel. Our data suggest that the contact surfaces of each peptide may be related to their surface charges, as CGTX-II is more positive than delta-AITX-Bcg1a and delta-AITX-Bcg1b. (C) 2011 Elsevier Inc. All rights reserved.

Performance of electronic devices submitted to X-rays and high energy proton beams

In this work we have studied the radiation effects on MOSFET electronic devices. The integrated circuits were exposed to 10 key X-ray radiation and 2.6 MeV energy proton beam. We have irradiated MOSFET devices with two different geometries: rectangular-gate transistor and circular-gate transistor. We have observed the cumulative dose provokes shifts on the threshold voltage and increases or decreases the transistor's off-state and leakage current. The position of the trapped charges in modern CMOS technology devices depends on radiation type, dose rate, total dose, applied bias and is a function of device geometry. We concluded the circular-gate transistor is more tolerant to radiation than the rectangular-gate transistor. (C) 2011 Elsevier B.V. All rights reserved.

Gauge and integrable theories in loop spaces

We propose an integral formulation of the equations of motion of a large class of field theories which leads in a quite natural and direct way to the construction of conservation laws. The approach is based on generalized non-abelian Stokes theorems for p-form connections, and its appropriate mathematical language is that of loop spaces. The equations of motion are written as the equality of a hyper-volume ordered integral to a hyper-surface ordered integral on the border of that hyper-volume. The approach applies to integrable field theories in (1 + 1) dimensions, Chern-Simons theories in (2 + 1) dimensions, and non-abelian gauge theories in (2 + 1) and (3 + 1) dimensions. The results presented in this paper are relevant for the understanding of global properties of those theories. As a special byproduct we solve a long standing problem in (3 + 1)-dimensional Yang-Mills theory, namely the construction of conserved charges, valid for any solution, which are invariant under arbitrary gauge transformations. (C) 2012 Elsevier B.V. All rights reserved.

Molecular organization and doping in poly(2-methoxyaniline)/Ni(dmit)(2) films obtained with the Langmuir-Blodgett technique

The control of the properties of materials at the molecular level is pursued for many applications, especially those associated with nanostructures. In this paper, we show that the coordination compound [Ni(dmit)(2)], where (dmit) is the 1,3-dithiole-2-thione-4,5-dithiolate ligand, can induce doping of poly(2-methoxyaniline) (POMA) in molecularly ordered Langmuir and Langmuir-Blodgett (LB) films. Doping was associated with interactions between the components and the compression of the Langmuir film at the air-water interface, according to polarization-modulated infrared reflection-absorption spectroscopy (PM-IRRAS) data. Taking these results together with in situ UV-Vis absorption measurements, we could identify the molecular groups involved in the interaction, including the way they were reoriented upon film compression. The Langmuir films were sufficiently stable to be transferred as Y-type LB films, while the hybrid POMA/[Ni(dmit)(2)] films remain doped in the solid state. As expected, the molecular charges affected the film morphology, as observed from combined atomic and electric force microscopy measurements. In summary, with adequate spectroscopy and microscopy tools we characterized molecular-level interactions, which may allow one to design molecular electronic devices with controlled electrical properties.