Exact solutions of the Klein–Gordon equation in the Kerr–Newman background and Hawking radiation

This work considers the influence of the gravitational field produced by a charged and rotating black hole (Kerr–Newman spacetime) on a charged massive scalar field. We obtain exact solutions of both angular and radial parts of the Klein–Gordon equation in this spacetime, which are given in terms of the confluent Heun functions. From the radial solution, we obtain the exact wave solutions near the exterior horizon of the black hole, and discuss the Hawking radiation of charged massive scalar particles.     

Landau quantization in the spinning cosmic string spacetime

We analyze the quantum phenomenon arising from the interaction of a spinless charged particle with a rotating cosmic string, under the action of a static and uniform magnetic field parallel to the string. We calculate the energy levels of the particle in the non-relativistic approach, showing how these energies depend on the parameters involved in the problem. In order to do this, we solve the time independent Schrödinger equation in the geometry of the spinning cosmic string, taking into account that the coupling between the rotation of the spacetime and the angular momentum of the particle is very weak, such that makes sense to apply the Schrödinger equation in a curved background whose metric has an off diagonal term which involves time and space. It is also assumed that the particle orbits sufficiently far from the boundary of the region of closed timelike curves which exist around this topological defect. Finally, we find the Landau levels of the particle in the presence of a spinning cosmic string endowed with internal structure, i.e., having a finite width and uniformly filled with both material and vacuum energies.     

Self-force on an electric dipole in the spacetime of a cosmic string

We calculate the electrostatic self-force on an electric dipole in the spacetime generated by a static, thin, infinite and straight cosmic string. The electric dipole is held fixed in different configurations, namely, parallel, perpendicular to the cosmic string and oriented along the azimuthal direction around this topological defect, which is stretched along the z$z$ axis. We show that the self-force is equivalent to an interaction of the electric dipole with an effective dipole moment which depends on the linear mass density of the cosmic string and on the configuration. The plots of the self-forces as functions of the parameter which determines the angular deficit of the cosmic string are shown for those different configurations.     

Phosphate group vibrational signatures of the osteoporosis drug alendronate

The infrared (IR) and Raman spectra of the osteoporosis drug alendronate in the monosodium trihydrate alendronate crystal were measured. In order to interpret them, density functional theory (DFT) calculations for the solvated alendronate molecule were performed following the structural features revealed by X‐ray data. A comparison between the DFT‐calculated IR and Raman of the converged species and the measured spectra unveils relevant phosphate group signatures in the 400–1400 cm⁻¹ wavenumber range, especially IR absorption bands at 1015, 1049, 1067, 1131, 1177, and 1235 cm⁻¹, which were related to CP and OP bond length stretching, and Raman lines at 449, 661, and 969 cm⁻¹, involving phosphate scissors and bond length vibrations. A comparison with experimental data of alendronate incorporated into hydroxyapatite (HAP) indicates that, for wavenumbers below 1500 cm⁻¹, the interaction of alendronate with HAP does not affect significantly the alendronate vibrational spectra, while for the 1600–3000 cm⁻¹ interval the interaction with HAP changes the normal mode wavenumbers by about −100 cm⁻¹. Copyright © 2014 John Wiley & Sons, Ltd.     

Fermionic vacuum polarization in compactified cosmic string spacetime

We investigate the fermionic condensate and the vacuum expectation value (VEV) of the energy-momentum tensor for a charged massive fermionic field in the geometry of a cosmic string compactified along its axis. In addition, we assume the presence of two types of magnetic fluxes: a flux running along the cosmic string and another enclosed by the compact dimension. These fluxes give rise to Aharanov–Bohm-like effects on the VEVs. The VEVs are decomposed into two parts corresponding to the geometry of a straight cosmic string without compactification plus a topological part induced by the compactification of the string axis. Both contributions are even periodic functions of the magnetic fluxes with period equal to the flux quantum. The vacuum energy density is equal to the radial stress for the parts corresponding to the straight cosmic string and the topological one. Moreover, the axial stress is equal to the energy density for the parts corresponding to the straight cosmic string; however, for massive fermionic fields this does not occur for the topological contributions. With respect to the dependence on the magnetic fluxes, both the fermionic condensate and the vacuum energy density, can be either positive or negative. Moreover, for points near the string, the main contribution to the VEVs comes from the straight cosmic string part, whereas at large distances the topological ones dominate. In addition to the local characteristics of the vacuum state, we also evaluate the part in the topological Casimir energy induced by the string.     

Density and spectrum of minimal submanifolds in space forms

Let \(\varphi : M^m \rightarrow N^n\) be a minimal, proper immersion in an ambient space suitably close to a space form \(\mathbb {N}^n_k\) of curvature \(-k\le 0\). In this paper, we are interested in the relation between the density function \(\Theta (r)\) of M and the spectrum of its Laplace–Beltrami operator. In particular, we prove that if \(\Theta (r)\) has subexponential growth (when \(k<0\)) or sub-polynomial growth (\(k=0\)) along a sequence, then the spectrum of \(M^m\) is the same as that of the space form \(\mathbb {N}^m_k\). Notably, the result applies to Anderson’s (smooth) solutions of Plateau’s problem at infinity on the hyperbolic space, independently of their boundary regularity. We also give a simple condition on the second fundamental form that ensures M to have finite density. In particular, we show that minimal submanifolds with finite total curvature in the hyperbolic space also have finite density.     

Effect of water-soluble polymers, polyethylene glycol and poly(vinylpyrrolidone), on the gelation of aqueous micellar solutions of Pluronic copolymer F127

The micellization of F127 (E(98)P(67)E(98)) in dilute aqueous solutions of polyethylene glycol (PEG6000 and PEG35000) and poly(vinylpyrrolidone) (PVP K30 and PVP K90) is studied. The average hydrodynamic radius (r(h,app)) obtained from the dynamic light scattering technique increased with increase in PEG concentration but decreased on addition of PVP, results which are consistent with interaction of the micelles with PEG and the formation of micelles clusters, but no such interaction occurs with PVP. Tube inversion was used to determine the onset of gelation. The critical concentration of F127 for gelation increased on addition of PEG and of PVP K30 but decreased on addition of PVP K90. Small-angle X-ray scattering (SAXS) was used to show that the 30 wt% F127 gel structure (fcc) was independent of polymer type and concentration, as was the d-spacing and so the micelle hard-sphere radius. The maximum elastic modulus (G(max)(')) of 30 wt% F127 decreased from its value for water alone as PEG was added, but was little changed by adding PVP. These results are consistent with the packed-micelles in the 30 wt% F127 gel being effectively isolated from the polymer solution on the microscale while, especially for the PEG, being mixed on the macroscale.     

Explaining statin inhibition effectiveness of HMG-CoA reductase by quantum biochemistry computations

By taking advantage of the crystallographic data of 3-hydroxy-3-methylglutaryl coenzyme A reductase (HMGR) complexed with statins, a quantum biochemistry study based on the density functional theory is performed to estimate the interaction energy for each statin when one considers binding pockets of different sizes. Assuming a correlation between statin potency and the strength of the total HMGR-statin binding energy, clinical data as well as IC(50) values of these cholesterol-lowering drugs are successfully explained only after stabilization of the calculated total binding energy for a larger size of the ligand-interacting HGMR region, one with a radius of at least 12.0 ?. Actually, the binding pocket radius suggested by classic works, which was based solely on the interpretation of crystallographic data of the HMGR-statin complex, is smaller than that necessary to achieve total binding energy convergence in our simulations. Atorvastatin and rosuvastatin are shown to be the most strongly bound HMGR inhibitors, while simvastatin and fluvastatin are the weakest ones. A binding site, interaction energy between residues and statin atoms, and residues domain (BIRD) panel is constructed, indicating clear quantum biochemistry-based routes for the development of new statin derivatives.     

PANI–WO3·2H2O Nanocomposite: Phase Interaction and Evaluation of Electronic Properties by Combined Experimental Techniques and Ab-Initio Calculation

The development of conjugated polymer-based nanocomposites by adding metallic particles into the polymerization medium allows the proposition of novel materials presenting improved electrical and optical properties. Polyaniline Emeraldine-salt form (ES–PANI) has been extensively studied due to its controllable electrical conductivity and oxidation states. On the other hand, tungsten oxide (WO₃) and its di-hydrated phases, such as WO₃·2H₂O, have been reported as important materials in photocatalysis and sensors. Herein, the WO₃·2H₂O phase was directly obtained during the in-situ polymerization of aniline hydrochloride from metallic tungsten (W), allowing the formation of hybrid nanocomposites based on its full oxidation into WO₃·2H₂O. The developed ES–PANI–WO₃·2H₂O nanocomposites were successfully characterized using experimental techniques combined with Density Functional Theory (DFT). The formation of WO₃·2H₂O was clearly verified after two hours of synthesis (PW₂ nanocomposite), allowing the confirmation of purely physical interaction between matrix and reinforcement. As a result, increased electrical conductivity was verified in the PW₂ nanocomposite: the DFT calculations revealed a charge transfer from the p-orbitals of the polymeric phase to the d-orbitals of the oxide phase, resulting in higher conductivity when compared to the pure ES–PANI.