This work addresses the role of charge regulation (CR) and the associated fluctuations in the conformational and mechanical properties of weak polyelectrolytes. Due to CR, changes in the pH-value modifies the average macromolecular charge and conformational equilibria. A second effect is that, for a given average charge per site, fluctuations can alter the intensity of the interactions by means of correlation between binding sites. We investigate both effects by means of Monte Carlo simulations at constant pH-value, so that the charge is a fluctuating quantity. Once the average charge per site is available, we turn off the fluctuations by assigning the same average charge to every site. A constant charge MC simulation is then performed. We make use of a model which accounts for the main fundamental aspects of a linear flexible polyelectrolyte i.e. proton binding, angle internal rotation, bond stretching and bending. Steric excluded volume and differentiated treatment for short-range and long-range interactions are also included in the model. It can be regarded as a kind of "minimal'' model in the sense that contains a minimum number of parameters but still preserving the atomistic detail. It is shown that, if fluctuations are activated, gauche state bond probabilities increase, and the persistence length decreases, so that the polymer becomes more folded. Macromolecular stretching is also analyzed in presence of CR (the charge depends on the applied force) and without CR (the charge is fixed to the value at zero force). The analysis of the low force scaling behavior concludes that Pincus exponent becomes pH-dependent. Both with and without CR, a transition from 1/2 at high pH-values (phantom chain) to 3/5 to low pH-values (Pincus regime), is observed. Finally, the intermediate force stretching regime is investigated. It is found that CR induces a moderate influence in the force-extension curves and persistence length (which in this force regime becomes force-dependent). It is thus concluded that the effect of CR on the stretching curves is mainly due to changes in the average charge at zero force. It is also found that, for the cases studied, the effect of steric excluded volume is almost irrelevant compared to electrostatic interactions.

Our knowledge of electricity is based on two nearly parallel concepts – charge and electron. The charge concept is symmetrical: nature has equal numbers of positive and negative charges playing equivalent roles in atoms. The electron concept has two asymmetries. One, the observable universe has more positive than negative electrons. Two, atoms contain negative- but no positive electrons. Here I propose that charge is static electron and electron is moving charge. That is, resting (electrostatic) and moving (electrodynamic) behaviours exclusively make charge and electron different. The proposal reveals previously unnoticed symmetries in the electron concept and has experimental backing. Faraday, Stoney and Millikan observed charges in static conditions – electrolytes, oil drops, doorknobs etc. In contrast, Thomson and Anderson observed electrons at high speeds in cathode tubes and cloud chambers. Beta decays were initially interpreted to mean existence of electrons in atomic nuclei[i]. Equating ‘charge’ to ‘static electron’ reinstates and validates the interpretation. Brown, L. M. Nuclear structure and beta decay (1932–1933), American Journal of Physics 56, 982 (1988).

Abstract: This computational research study analyzes the increase of the specific charge capacity that comes with the reduction of the anisotropic volume expansion during lithium ion insertion within silicon nanowires. This research paper is a continuation from previous work that studied the expansion rate and volume increase. It has been determined that when the lithium ion concentration is decreased by regulating the amount of Li ion flux, the lithium ions to silicon atoms ratio, represented x, decreases within the amorphous lithiated silicon (a-LixSi) material. This results in a decrease in the volumetric strain of the lithiated silicon nanowire as well as a reduction in Maxwell stress that was calculated and Young’s elastic module that was measured experimentally using nanoindentation. The conclusion as will be seen is that as there is a decrease in lithium ion concentration there is a corresponding decrease in anisotropic volume and a resulting increase in specific charge capacity. In fact the amplification of the electromagnetic field due to the electron flux that created detrimental effects for a fully lithiated silicon nanowire at x=3.75 which resulted in over a 300% volume expansion becomes beneficial with the decrease in lithium ion flux as x approaches 0.75 which leads to a marginal volume increase of ~25 percent. This could lead to the use of crystalline silicon, c-Si, as an anode material that has been demonstrated in many previous research work to be ten times greater charge capacity than carbon base anode material for lithium ion batteries.

Despite several decades of research, the physics underlying translation – protein synthesis at the ribosome – remains poorly studied. For instance, the mechanism coordinating various events occurring in distant parts of the ribosome is unknown. Very recently, we have suggested that this allosteric mechanism could be based on the transport of electric charges (electron holes) along RNA molecules and localization of these charges in the functionally important areas; this assumption was justified using tRNA as an example. In this study, we turn to the ribosome and show computationally that holes can also efficiently migrate within the whole ribosomal small subunit (SSU). The potential sites of charge localization in SSU are revealed, and it is shown that most of them are located in the functionally important areas of the ribosome – intersubunit bridges, Fe4S4 cluster and the pivot linking the SSU head to the body. As a result, we suppose that hole localization within the SSU can affect intersubunit rotation (ratcheting) and SSU head swiveling, in agreement with the scenario of electronic coordination of ribosome operation. We anticipate that our findings will improve the understanding of the translation process and advance the molecular biology and medicine.

As we all know, contemporary electromagnetic theory is based on the macroscopic electromagnetic theory established by the 19th century. Because of the lack of microscopic cognition in that era, various electromagnetic phenomena could only be explained and described at the macro level, and their origins could not be explained at the micro level. And because of the microscopic understanding of atomic physics in the 20th century, new progress has been made. Considering that it is now the 21st century, this paper attempts to establish a new theory of microscopic interpretation of classical electromagnetic theory based on the new cognition of atomic physics in the 20th century. Starting from the general assumption, the current will be interpreted as the momentum flow produced by the directed collision between electrons; the charge will be interpreted as a form of expression of electron motion; the voltage is interpreted as the potential difference (energy level difference) of the electron orbit. In the end, this paper successfully developed a new microscopic electromagnetic theory by introducing microscopic atomic physics and rigid body mechanics models to Maxwell's macroscopic electromagnetic theory.

The conformational dependence of the matrix element for spin-orbit coupling and of the electronic coupling for charge separation are determined for an electron donor-acceptor system containing a pyrene acceptor and a dimethylaniline donor. Different kinetic and energetic aspects that play a role in the spin-orbit charge transfer intersystem crossing (SOCT-ISC) mechanism are discussed. This includes parameters related to initial charge separation and the charge recombination pathways using the (Semi-Classical) Marcus Theory for electron transfer. The spin-orbit coupling, which plays a significant role in charge recombination to the triplet state can be probed by (TD-)DFT, using the latter as a tool to understand and predict the SOCT-ISC mechanism. The matrix elements for spin-orbit coupling for acetone and 4-thio-thymine are used for benchmarking. (Time Dependent-) Density Functional Theory (DFT and TD-DFT) calculations are applied using the quantum chemical program Amsterdam Density Functional (ADF).

Low temperature dielectric property of charge/orbital ordered manganite, Pr1-xCaxMnO3 for 0.40≤x≤0.50 is investigated systematically as a function of Ca-content, x. The Ca-content dependence of dielectric permittivity and dissipation factor exhibit distinct maxima around x=0.45. The overall dielectric response of charge ordered Pr1-xCaxMnO3 is dominated by polarization induced by polaron hopping and exhibits thermally activated relaxation behaviour. The dielectric relaxation behaviour over the investigated temperature range is analysed with the help of small polaron hopping model and as well as variable range hopping model. The estimated polaron parameters also display non-monotonic variation with x and exhibit broad minima between x=0.425-0.45. The observed results suggest that a modulation of checker board type charge ordering pattern in Pr1-xCaxMnO3 is possibly taking place in the Ca-content range of investigation 0.40≤x≤0.50.

By introducing a suitable renormalization process the charge carrier and phonon dynamics of a double-stranded helical DNA molecule is expressed in terms of an effective Hamitonian describing a linear chain, where the renormalized transfer integrals explicitly depend on the relative orientations of the Watson-Crick base pairs, and the renormalized on-site energies are related to the electronic parameters of consecutive base pairs along the helix axis, as well as to the low-frequency phonons dispersion relation. The existence of synchronized collective oscillations enhancing the π-π orbital overlapping among different base pairs is disclosed from the study of the obtained analytical dynamical equations. The role of these phonon-correlated, long-range oscillation effects on the charge transfer properties of double standed DNA homopolymers is discussed in terms of the resulting band structure.

Suppressing the charge recombination at the interface of photoanode/electrolyte is the crucial way to enhance the photovoltaic performance of quantum dot sensitized solar cells (QDSSCs). In this scenario, ZnS/SiO2 blocking layer was deposited on TiO2/CuInS2 QDs to inhibit the charge recombination at photoanode/electrolyte interface. As a result, the TiO2/CuInS2/ZnS/SiO2 based QDSSCs delivers a power conversion efficiency (η) value of 4.63%, which is significantly higher than the 2.15% and 3.23% observed for QDSSCs with a TiO2/CuInS2 device and TiO2/CuInS2/ZnS, respectively. Electrochemical impedance spectroscopy and open circuit voltage decay analyses indicate that ZnS/SiO2 passivation layer on TiO2/CuInS2 suppress the charge recombination at the photoanode/electrolyte interface and prolongs the electron lifetime.

The cell case temperature versus time profiles of a multistage fast charging technique (4C-1C-CV)/fast discharge (4C) in a 2.3 Ah cylindrical lithium-ion cell are analyzed using a 1D thermal model. Heat generation is dominated by the irreversible component associated to cell overpotential, although evidences of the reversible component are also observed, associated to the heat related to entropy from the electrode reactions. The final charging stages (i.e., 1C-CV) significantly reduce heat generation and cell temperature during charge, resulting in a thermally safe charging protocol. Cell heat capacity was determined from cell specific heats and cell materials thickness. The 1D model adjustment of the experimental data during the 2 min. resting period between discharge and charge allowed us to calculate both the time constant of the relaxation process and the cell thermal resistance. The obtained values of these thermal parameters used in the proposed model are almost equal to those found in the literature for the same cell model, which suggests that the proposed model is suitable for its implementation in thermal management systems.

Dirac’s equation depicts electron mass as either positive or negative. Taken as correct description of nature, the equation identifies electron mass as ‘electrically active’ and therefore fundamentally different from the ordinary, ‘electrically passive’ mass. Following this cue, I demonstrate that electron mass (m_e) is the natural elementary mass: positive (m_e⁺) and negative (m_e^–) elementary masses neutralise to an elementary unit of the electrically passive mass (2m_e⁰). Further, I show that electron mass (m_e^± ) and the electrostatic field (e_f^±) surrounding it compose an elementary charge (e^±), thereby relating charge to mass. Two plain principles underlie these findings. 1) Electric charge and gravitational mass have a common root: positive (e⁺) and negative (e^–) charges coexist as neutral charge (2e⁰), which is the quantum of gravitational mass. 2) Charge is a static (nonrelativistic) ‘atom of electricity’ and obeys the laws of electrostatics; electron is the same ‘atom of electricity’ at ultrahigh (relativistic) speed and obeys the laws of electrodynamics. That is, charges are electricity at rest; electrons are electricity in motion – ‘same physical entities two behavioural identities.’ A decisive proof that this paradigm shift correctly portrays is that it verifiably unifies Newton’s law of gravity and Coulomb’s law of electrostatics to: 8G/m_pm_e = K/e²; where G and K are the respective constants, m_p the proton mass, m_e the electron mass, and e the elementary charge. Ultimately, the insights simplify matter to pure ‘atoms’ of positive and negative electricity.

A careful examination of the fundamentals of electromagnetic theory shows that due to the underlying mathematical assumptions required for Stokes' Theorem, global charge conservation cannot be guaranteed in topologically non-trivial spacetimes. However, in order to break the charge conservation mechanism we must also allow the electromagnetic excitation fields D, H to possess a gauge freedom, just as the electromagnetic scalar and vector potentials $\varphi$ and A do. This has implications for the treatment of electromagnetism in spacetimes where black holes both form and then evaporate, as well as extending the possibilities for treating vacuum polarisation. Using this gauge freedom of D, H we also propose an alternative to the accepted notion that a charge passing through a wormhole necessarily leads to an additional (effective) charge on the wormhole's mouth.

It has been known since the 1930’s that all immunoglobulins carry a weak negative charge in physiological solvents. However, there has been no systematic exploration of this fundamental property. Accurate charge measurements have been made using membrane confined electrophoresis in two solvents (pH 5.0 and pH 7.4) on a panel of twelve mAb IgGs, as well as their F(ab’)₂ and Fc fragments. The following observations were made at pH 5.0: 1) the measured charge differs from the calculated charge by ~40 for the intact IgGs, and by ~20 for the Fcs; 2) the intact IgG charge depends on both Fv and Fc sequences, but does not equal the sum of the F(ab)’₂ and Fc charge; 3) the Fc charge is consistent within a class. In phosphate buffered saline, pH 7.4: 1) the intact IgG charges ranged from 0 to -13; 2) the F(ab’)₂ fragments are nearly neutral for IgG1s and IgG2s, and about -5 for some of the IgG4s; 3) all Fc fragments are weakly anionic, with IgG1 < IgG2 < IgG4; 4) the charge on the intact IgGs does not equal the sum of the F(ab’)₂ and Fc charge. In no case is the calculated charge, based on H⁺ binding, remotely close to the measured charge. The charge on IgGs in physiological solvent is sufficiently small to minimize its contribution to thermodynamic nonideality. Some of the mAbs carried a charge in physiological salt that was outside the range observed for serum-purified human poly IgG. To best match physiological properties, a therapeutic mAb should have a measured charge that falls within the range observed for serum-derived human IgGs.

Optical modes bearing optical vortices are important light systems in which to encode information. Optical vortices are robust features of optical beams that do not dissipate upon propagation. Thus decoding the modal content of a beam is a vital component of the process. In this work we present a method to decode modal superpositions of light beams that contain optical vortices. We do so using shear interferometry, which presents a simple and effective means of determining the vortex content of a beam, and extract the parameters of the component vortex modes that constitute them. We find that optical modes in a beam are easily determined. Its modal content can be extracted when they are of comparable magnitude. The use of modes of well defined topological charge but not well defined radial-mode content, such as those produced by phase-only encoding, are much easier to diagnose than pure Laguerre-Gauss modes.

Below T_CO=157 K the quasi-one-dimensional charge-transfer salt (TMTTF)_2SbF_6 undergoes a pronounced phase transition to a charge-ordered ground state. We have explored the non-linear and photoconductive behavior as a function of applied voltage, laser pulse energy and temperature. Besides a decay of the photoconductive signal in a double exponential fashion in the millisecond range, we discover current oscillations in the kHz range induced by the application of short laser pulses. While the resonance frequencies do not depend on voltage or laser intensity and vary only slightly with temperature, the amplitude changes linearly with the laser intensity and voltage. The findings are discussed and compared to comparable phenomena in other low-dimensional electron systems.

Memristors were proposed in the early ’70s of the XXth century by Leon Chua as a new electrical element linking the charge and the flux. Since that first introduction, these devices have positioned themselves to be considered as possibly fundamental for the new generations of electronic devices. It has to be mentioned that actual memristors have only been recognized to exist as physical elements. In this paper, we apply a modeling framework to generate a model describing experimental measurements performed on a ReRAM. We show how to apply the Dynamic Route Map technique in the general case to obtain an approximation to the differential equation that determines the behaviour of the device.

Evaluating new, promising organic molecules to make next-generation organic optoelectronic devices necessitates the evaluation of charge carrier transport performance through the semi-conducting medium. In this work, we utilize quantum chemical calculations (QCC) and kinetic Monte Carlo (KMC) simulations to predict the zero-field hole mobilities of ~100 morphologies of the benchmark polymer poly(3-hexylthiophene), with varying simulation volume, structural order, and chain-length polydispersity. Morphologies with monodisperse chains were generated previously using an optimized molecular dynamics force-field and represent a spectrum of nanostructured order. We discover that a combined consideration of backbone clustering and system-wide disorder arising from side-chain conformations are correlated with hole mobility. Furthermore, we show that strongly interconnected thiophene backbones are required for efficient charge transport. This definitively shows the role "tie-chains" play in enabling mobile charges in P3HT. By marrying QCC and KMC over multiple length- and time-scales, we demonstrate that it is now possible to routinely probe the relationship between molecular nanostructure and device performance.

We review the basics of nuclear binding energy scheme assumed to be associated with the existence of a new strong elementary charge associated with square root of reciprocal of the strong coupling constant.

Luminophores featuring thermally activated delayed fluorescence (TADF luminophores) are the workhorse of the third- and fourth-generation OLEDs. While these compounds had usually been used as dopants embedded in the host, non-doped TADF OLEDs have recently shown significant progress as well reaching the performance comparable to the host-dopant ones. For efficient operation of the non-doped OLEDs, charge transport in neat films and single crystals of TADF luminophores is important; however, this issue was nearly unexplored theoretically. In the current study, we calculated charge mobilities in four TADF single crystals, which have different molecular packing motifs. Specifically, in one of them both donor and acceptor moieties form uniform π-stacks, while in the others donors (acceptors) show alternating lateral shifts along the stacks; the difference in molecular packing results in the difference of transfer integral between the molecules. Reorganization energies differ as well up to four times for the studied crystals. As a result, charge mobilities vary from 0.001 to ~0.3 cm2/(V∙s), the largest being predicted for the crystal of the luminophore consisting of rigid donor and acceptor. We anticipate that the results obtained can be useful for the design of TADF luminophores for non-doped OLEDs, OLETs and other organic light-emitting devices.

A model for the simulation of ion beam extraction from an electron cyclotron resonance ion source is proposed. It is based on the simple fact that charged particles follow magnetic field lines. Therefore magnetic field lines are used to generate initial conditions for ray-tracing. This model reproduces in simulation experimentally obtained results. The importance of correlations in phase-space caused by the magnetic field is shown in simulation. This model also describes the physics of space-charge and its compensation in the extracted (fast) ion beam by low energy electrons. Simulation provides the possibility to test theoretical assumptions, as well as to optimize technical designs.

Although there is a common physiological notion that the origin of the membrane potential is attributed to transmembrane ion transport, it is theoretically possible to explain its generation by the mechanism of ion adsorption. It was previously suggested that the ion adsorption mechanism led even to the potential formulas which are even identical to either the famous Nernst equation or Goldman-Hodgkin-Katz equation. Our further analysis shown in this paper indicates that the potential formula based on the ion adsorption mechanism leads to one equation which is the function of material surface charge density and the material surface potential. Furthermore, we confirmed that the equation holds in all the different experimental systems we studied. Although we have not succeeded in elucidating why such an equation is established, the equation appears to be the key equation governing the characteristics of the membrane potential regardless of the systems in question.

4-component relativistic atomic and molecular calculations are typically performed within the no-pair approximation where negative-energy solutions are discarded, hence the symmetry between electronic and positronic solutions is not considered. These states are however needed in QED calculations, where furthermore charge conjugation symmetry becomes an issue. In this work we shall discuss the realization of charge conjugation symmetry of the Dirac equation in a central field within the finite basis approximation. Three schemes for basis set construction are considered: restricted, inverse and dual kinetic balance. We find that charge conjugation symmetry can be realized within the restricted and inverse kinetic balance prescriptions, but only with a special form of basis functions that does not obey the right boundary conditions of the radial wavefunctions. The dual kinetic balance prescription is on the other hand compatible with charge conjugation symmetry without restricting the form of the radial basis functions. However, since charge conjugation relates solutions of opposite value of the quantum number κ, this requires the use of basis sets chosen according to total angular momentum j rather than orbital angular momentum ` . As a special case, we consider the free-particle Dirac equation, where the solutions of opposite sign of energy are related by charge conjugation symmetry. We note that there is additional symmetry in those solutions of the same value of κ come in pairs of opposite energy.

This Letter revisits the instability of jet produced by shaped charge. Scaling laws for shaped charge jet are derived by dimensional analysis. It shows that the scaling laws are universal when cross-sectional shrinkage rate is not included in the formulation.

Structural perturbations in the Mn4CaO5 cluster site, an oxygen-evolving complex of photosystem II, such as those induced by Ca2+/Sr2+ exchanges or Ca/Mn-removal have been known to induce long-range positive shifts (+30 mV to +150 mV) in the redox potential of the primary quinone electron acceptor plastoquinone A (QA) located 40 Å distant from the OEC. Here, we reanalyzed the crystal structure of Sr-PSII solved at 2.1 Å and compare it with the native Ca-PSII of 1.9 Å with focus on the acceptor site and report on the possible long-range interactions between the donor, Mn4Ca(Sr)O5 cluster, and acceptor sites.

The experiments of Project 8 have been excellent, but the expected goals still difficult to achieve. So much so that some of the results at your fingertips were also missing. In view of this, the focus of this article is to clarify several easy confused concepts. Only in this way, we can reasonably explain the experimental data. The main points are as follows: 1. The value c of the light speed in vacuum and a particle with zero static mass, both of which do not exist in the reality. That is to say, the so-called a photon's static mass is equal to zero but has energy, which is a paradox that confuses two different definitional domains. 2. In the reality, photons are high-speed particles generated by electromagnetic radiation. They must have the characteristics of (static) mass, energy and wave, in order to describe the main body to aim at photons from different angles. 3. After any main body comes into being electromagnetic radiation, its static mass will inevitably decrease accordingly. 4. The charge-mass ratio of an electron is a physical constant, which is the ratio of its charge to the amount of matter, and is not affected by relativistic effects and electromagnetic radiation. 5. The uncertainty of moving electrons is caused by random electromagnetic radiations. Finally, it is pointed out that if the cyclotron frequency of a single electron is measured, and at the same time, its de Broglie wavelength or frequency can also be measured, then its static mass can be obtained. Even so, the expected goals are still difficult to achieve, because random electromagnetic radiations are always taking away continually the matter composition of the single electron being measured. However, this was precisely a result of the research obtained by Project 8, and had universality, which should be reflect on.

Diaminomaleonitrile (DAMN) is an electron-rich ligand which is commonly used in the synthesis of purines, amides and Schiff base ligands. In the last case lies the interest in this molecule, given its symmetry and apparent facility to form various ligands and complexes of interest in fields such as organic solar cells and catalysis among others. Nevertheless, its bisubstitution with aldehydes displays certain difficulty due to the double conjugated presence of the nitrile group (C≡N) in its structure, which significantly affect its coordination behavior by modulating the chemical reactivity of its amines. In addition to presenting a practical resume of guidelines for the preparation of different bisubstituted compounds from DAMN, this paper reviews the possibility of attaining a precise characterization by simple spectroscopic techniques. We provide an additional discussion for one of these techniques (commonly reported but often overlooked), given its potential to provide both the symmetry and E/Z configuration of the product. We hope the comprehensive evidence discussed and shown in this review will be helpful to further develop and understand the products derived of this interesting molecule in their broad applications.

Lead Acid Batteries (LABs) are used for starting, lighting, and igniting, as well as in air conditioning systems and to supply power to electric engines in transport vehicles (TVs). However, the application of LABs for TVs has faced a number of market challenges, mounted by the upcoming high energy density and long lifespan batteries, such as lithium ion. LABs, on the other hand, are inexpensive. The key research question is, how can the lifespan of LABs used in automotive industries be increased, while still ensuring a low cost solution? Thus, integrating LABs with the supercapacitor (known as an electric double layer capacitor—EDLC) is likely to outperform the competing alternative batteries for TVs. This paper proposes a multiple stage approach to hybrid lead acid batteries and a supercapacitor system for TVs that is capable of maintaining the battery state-of-charge (SOC) at statistically high limits, ranging between 90% and 95%. This SOC target will likely ensure that the lifespan of the hybrid battery system can be elongated (extended) more than its competitors. In this study, the multiple stage approach of concatenated converters has been designed in order to satisfy all energy storage requirements for different characteristics of LABs and the supercapacitor. The designed hybrid system has been simulated using Matrix Laboratory (MATLAB/Simulink (version R2016a, MathWorks, Natick, MA, USA)). The simulated results show that high transient currents from the direct current (DC) bus of LABs, caused by the regenerative braking or deceleration of the TVs, reduce the battery lifespan and induce mechanical stress. The supercapacitor reduces the stress on the LAB by absorbing high transient currents. This, in turn, keeps the LABs’ SOC between 90% and 96% and the voltage at 12 V. As indicated by the simulated results, the hybrid battery SOC is maintained at 90–96% and the terminal voltage is approximately 12 V.

We have detected a large Nernst effect in the CDW state of the multiband organic metal α−(BEDT−TT)2KHg(SCN)4. We find that there exists a significant gradient of charge relaxation processes that can generate a sizeable contribution adding especially to the transverse thermoelectric signal. Apart from the phonon drag, the energy relaxation processes governing the electron-phonon interactions and the momentum relaxation processes governing the charge mobility of the q1D group of carriers have a significant role in observing the large Nernst signal in the CDW state. The emphasised momentum relaxation dynamics in the low field CDW state is a clear indicator of a significant carrier mobility that can lead to the largest Nernst signal in this state. The momentum relaxation is reduced with increasing angle and magnetic field, i.e., in the high field CDW state which is reflected in the smaller Nernst effect amplitude. In this case only the phonon drag and electron-phonon interactions are contributing to the transverse thermoelectric signal. Our findings advance and change the previous observations on the complex properties of this organic metal.

Anyon is collective excitation of two dimensional electron gas subjected to strong magnetic field, carrying fractional charges and exotic statistical character beyond fermion and boson. So far, anyons with serial fractional charges only exist in fractional quantum Hall effect. It is still a challenge to find new serial of fractional charges in other physical system and develop an unified mathematical physics theory based on the same root. Here a topological path fusion theory of propagating electrons in magnetic flux lattice is proposed to explore the physical origin of fractional charges based on a generalization of Feynman's path integral theory and Thurston's train track theory. This mathematical physics theory generated the existed serial of fractional charges in fractional quantum Hall effect and predicted new serial of fractional charges. A serial of irrational charges are predicted in one dimensional lattice of magnetic fluxes. Fractionally charged anyons are also generated in two dimensional and three dimensional lattice of train tracks of electric currents, revealing an exact correspondence between knot lattice model and train track model. A new explanation for the modular symmetry of complex Hall conductance and composite fermion in fractional quantum Hall effect is also derived from this topological path fusion theory. Experimental observation of anyon in three dimensions can be realized by constructing three dimensional interlocking magnetic fluxes or mapping magnetic fluxes into forbidden zones in multi-connected space filled by solid state material. A photonic crystal with porous nano-structures is a promising system for detecting fractional charges and paves a new way for topological quantum computation.

Abstract The construction of a heterostructured nanowire array allows the manipulation of the interfacial, surface, charge transport, and transfer properties simultaneously, offering new opportunities to achieve multi-functionality for various applications. Herein, we developed a facile thermal evaporation and post-annealing method to synthesize ternary-Zn2SnO4/binary-ZnO radially heterostructured nanowire arrays (HNA). Vertically aligned ZnO nanowire arrays (3.5 μm in length) were grown on a ZnO-nanoparticle-seeded fluorine-doped tin oxide substrate by a hydrothermal method. Subsequently, the amorphous layer consisting of Zn-Sn-O complex was uniformly deposited on the surface of the ZnO nanowires via the thermal evaporation of the Zn and Sn powder mixture in vacuum, followed by post-annealing at 550 °C in air to oxidize and crystallize the Zn2SnO4 shell layer. The use of a powder mixture composed of elemental Zn and Sn (rather than oxides and carbon mixture) as an evaporation source ensures high vapor pressure at a low temperature (e.g., 700 °C) during thermal evaporation. The morphology, microstructure, and charge-transport properties of the Zn2SnO4/ZnO HNA were investigated by scanning electron microscopy, X-ray diffraction, Raman spectroscopy, transmission electron microscopy, and electrochemical impedance spectroscopy. Notably, the optimally synthesized Zn2SnO4/ZnO HNA shows an intimate interface, high surface roughness, and superior charge-separation and -transport properties compared with the pristine ZnO nanowire array.

According to observations leptons are always produced in pairs. Both particles can be electrically charged, or just one, in which case the charged particle is accompanied by a particle specific neutrino. The period doubling process in nonlinear dynamical systems creates stable pair structures from the Planck units. The electron-positron pair is one of the stable structures, and the rest mass, electric charge and magnetic moment can be accurately calculated by the period doubling process. That the pair structure is stable means, that e.g., an electron and a positron are always born together. In the muon decay one of the pair is charged, while the other remains chargeless because there is only one charge available. It is suggested in this article that neutrino is the chargeless part of the lepton pair.

The general coupling between particle transport and ionization-recombination processes in hot plasma is considered on the key concept of equilibrium charge state (CS) transport. A theoretical interpretation of particle and CS transport is gained in terms of a two-dimensional (2D) Markovian stochastic (random) processes, a discrete 2D Fokker-Plank-Kolmogorov equation (in charge and space variables) and generalized 2D coronal equilibrium between atomic processes and particle transport. The basic tool for analysis of CS equilibrium and transport is the equilibrium cell (EC) (two states on charge and two on space), which presents (i) a unit phase volume, (ii) the characteristic scale of local equilibrium, (iii) a comprehensive solution for the simplest nonlinear relations between transport and atomic processes. The approach opens up new perspectives on transport studies: (i) the direct modelling of equilibrium and transport of impurity using the atomic data base, (ii) recovery of the complete recombination rate profile based on knowledge of density profiles and ionization rate profiles, (iii) the local transport analysis, based on the reduction of the equilibrium set to the single EC (in particular, central or edge), (iv) analysis of the reduced transport coefficients (diffusion and convection) on the density profile measurements.

Smart cities and smart technologies have been incorporated into several axes to increase the comfort of life. The connected building's concept was introduced for this reason. However, it was utilized in power management for better organizing, greater buildings management, and monetary savings. Cars technologies and the number of vehicles are also involved; Nowadays, each house has at least one car. Technological evolution helped to make those cars intelligent and connected. In the latest versions, the majority of those cars were equipped with several sensors, several communication protocols and a principal electrical control unit (ECU), especially for the electric vehicle model. This type of architecture was an essential element in a smart city, thus, it helps to manage power and decide when a vehicle needs to be charged. Based on the smart city concept and using possible network communication between buildings and vehicles, EVs can share their own information related to the powerful experience on a specific path. This information can be gathered in a gigantic database and used for managing the power inside these vehicles. In this field, we propose in this paper a new approach for power management inside an electric vehicle based on bi-communication between vehicles and buildings. The proposed approach is founded on two essential parts; the first is related to vehicles’ classification and buildings’ recommendation according to different car positions. Two algorithms, related to the SVC and neural network was employed in this work for implementing the final process. Different possibilities and situations were discussed for this approach. The proposed method was tested and validated using Simulink/Matlab application. The state of charge of the used battery was compared at the end of this work, for two specified cases, for showing the contribution of this approach.

Corona loss generated from conductors is one of the important design factors on ac transmission lines. Based on helical charge simulation method, the 3-D corona loss calculation model considering the conductors’ outer strands in the corona cage is established. With regard to 2-D corona-loss calculation method, the calculation model proposed in this paper can take the electric field strength’s nonuniformity along the axial direction of stranded conductor into consideration, furthermore, it can also calculate the corona loss when the conductor has sag. The calculation results of the LGJ-300/40 and LGJ-400/35 in the small corona cage well coincide with the measurement results, which indicates that the corona-loss calculation model is appropriate. In addition, the corona loss of the bundle conductors 4 × LGJ720 with sag in UHV corona cage is also analyzed.

The energy, momentum and the action associated with the time domain transition radiation fields are investigated. The results show that for a charged particle moving with speed $v$, the longitudinal momentum associated with the transition radiation is approximately equal to $E/c$ for values of $1-v/c$ smaller than about 10^-3 where $E$ is the total radiated energy and c is the speed of light in free space. The action of the transition radiation, defined as the product of the energy dissipated and the duration of the emission, increases as $1-v/c$ decreases and, for an electron, it becomes equal to $h/4\pi$ when $v=c-v_m$ where $v_m$ is the speed associated with the lowest energy state of a particle confined inside the universe and h is the Plank constant. Combining these results with Heisenberg’s uncertainty principle, an expression for the electronic charge based on other fundamental physical constants is derived. The best agreement between the experimentally observed electronic charge and the theoretical prediction is obtained when one assumes that the actual size of the universe is about 250 times larger than the visible universe.

In this article, we calculate the deflection angle of tidal charged black hole (TCBH) in weak field limits. First we obtain the Gaussian optical curvature and then apply the Gauss-Bonnet theorem on it. With the help of Gibbons-Werner method, we are able to calculate the light's deflection angle by TCBH in weak field limits. After calculating the deflection angle of light, we check the graphical behavior of TCBH. Moreover, we further find the light's deflection angle in the presence of plasma medium and also check the graphical behavior in the presence of plasma medium. Moreover, we investigate the shadow of TCBH.For calculating the shadow, we first find the null geodesics around the TCBH and then find its shadow radius. We also obtain TCBH's shadow in the plasma medium. Hence, we discuss the shadow of the TCBH using the $M87^{*}$ parameters announced by the Event Horizon Telescope.

Description of redox reactions is critically important for understanding and rational design of materials for electrochemical technologies including metal-ion batteries, catalytic surfaces, or redox-flow cells. Most of these technologies utilize redox-active transition metal compounds due to their rich chemistry and their beneficial physical and chemical properties for these types of applications. A century since its introduction, the concept of formal oxidation states (FOS) is still widely used for rationalization of the mechanisms of redox reactions, but there exists a well-documented discrepancy between FOS and the electron density-derived charge states of transition metal ions in their bulk and molecular compounds. We summarize our findings and those of others which suggest that density-driven descriptors are in certain cases better suited to characterize the mechanism of redox reactions, especially when anion redox is involved, which is the blind spot of the FOS ansatz.

Three low band gap copolymers based on isoindigo acceptor units were designed and successfully synthesized by direct arylation polycondensation method. Two of them were benzodithiophene(BDT)-isoindigo copolymers (PBDTI-OD and PBDTI-DT) with 2-octlydodecyl(OD) and 2-decyltetradecyl (DT) substituted isoindigo units, respectively. Thiophene donor and DT-substituted isoindigo acceptor units were copolymerized to synthesize PTI-DT. The copolymers have broad absorption range that extends to over 760 nm with a band gap ~ .5 eV. The photophysical property studies showed the BDT based copolymers have non-polar ground states. Their emission exhibited the population of intramolecular charge transfer (ICT) state in polar solvents and tightly bound excitonic state in non-polar solvents due to self-aggregation. On the contrary, the emission from the thiophene based copolymers was only from the tightly bound excitonic state. The thermal decomposition temperature of the copolymers was above 380 oC. The X-ray diffraction pattern of the three copolymers showed a halo due pi-pi stacking. A second sharper peak was observed in the BDT-based copolymer with longer side chain on the isoindigo unit (PBDTI-DT) and the thiophene based copolymers with PTI-DT exhibiting a better structural order.

Understanding the ionic channel network of proton exchange membranes, which dictate fuel cell performance, is crucial when developing proton exchange membrane fuel cells. However, itis difficult to characterize due to complicated nano structure and differing changes to their structure with different amounts of water uptake. Electrostatic force microscopy (EFM) can map surface charge distribution as nano special resolution by measuring the electrostatic force between a vibrating conductive tip and a charged surface under an applied voltage, . In this study, the ionic channel network of a proton exchange membrane is analyzed using EFM. A mathematical approximation model of the ionic channel network is first derived, to explain changes in force gradient on the surface using EFM. The phase lag of dry and wet Nafion under stepwise changes to bias voltage is then measured. Based on the model, variations in the ionic channel network of Nafion with different amounts of water uptake are analyzed numerically. The mean surface charge density of both membranes, which is connected with the ionic channel network, is calculated using the model. The results show that the difference between the mean surface charge of the dry and wet membranes is consistent with the variation in their proton conductivity.

Chemical versatility of organic semiconductors provides nearly unlimited opportunities for tuning their electronic properties. However, despite decades of research, relationship between molecular structure, molecular packing and charge mobility in these materials remains poorly understood. This reduces the search for high-mobility organic semiconductors to the inefficient trial-and-error approach. For clarifying the abovementioned relationship, investigations of the effect of small changes in the chemical structure on OSs properties are particularly important. In this study, we address computationally the impact of substitution of C-H atom pairs by nitrogen atoms (N-substitution) on molecular properties, molecular packing and charge mobility of crystalline oligoacenes. Besides of decreasing frontier molecular orbital levels, N-substitution dramatically alters molecular electrostatic potential yielding pronounced electron-rich and electron-deficient areas. These changes in the molecular electrostatic potential strengthen face-to-face and edge-to-edge interactions in the corresponding crystals and result in the crossover from the herringbone packing motif to π-stacking. When the electron-rich and electron-deficient areas are large, sharply defined and, probably, have certain symmetry, charge mobility increases up to 3-4 cm2V-1s-1. The results obtained highlight the potential of azaacenes for application in organic electronic devices and are expected to facilitate rational design of organic semiconductors for steady improvement of organic electronics.

The recycling, incineration, and final disposal rate of municipal solid waste (MSW) are calculated based on the total amount of waste input to each facility in many countries. These statistic data have serious limitation in setting the national goal and policy for effective waste management because it is not considering the amount of foreign objectives in the process of each life-cycle stage. This case study is to estimate the actual rates of recycling, incineration, and final disposal by material flow analysis (MFA) after the collection of MSW in Korea. The actual rates of recycling, incineration and final disposal for MSW in 2016 were 49.9%, 32.9% and 23.1% respectively, indicating that the recycling rate was lower by 10.1%, while the incineration and final disposal rates were raised by 7.6% and 8.4% respectively, compared with the statistics for current MSW. In addition, the changed actual rates of recycling, incineration treatment, and final landfill, and variation of waste treatment charge according to treated amounts per treatment method was analyzed. This results of this study will contribute to establish national level of plan on effective waste management.

The accurate monitoring of state of charge (SOC) and state of health (SOH) is critical for the reliable management of lithium-ion battery (LIB) systems. In this paper, the online model identification is scrutinized to achieve high modeling accuracy and robustness, and a model-based joint estimator is further proposed to estimate the SOC and SOH of LIB concurrently. Specifically, an adaptive forgetting recursive least squares (AF-RLS) method is exploited to optimize the estimation alertness and numerical stability, so as to achieve accurate online adaption of model parameters. Leveraging the online adapted battery model, a joint estimator is proposed by combining an open-circuit voltage (OCV) observer with a low-order state observer to co-estimate the SOC and capacity of LIB. Simulation and experimental studies are performed to evaluate the performance of the proposed data-model fusion method. Results suggest that the proposed method can effectively track the variation of model parameters by using the onboard measured current and voltage data. The SOC and capacity can be further estimated in real time with fast convergence, high accuracy and high stability.

The optical conductivity in the charge order phase is calculated in the extended Hubbard model describing an organic Dirac electron system α-(BEDT-TTF)₂I₃ using the mean field theory and the Nakano-Kubo formula. A peak structure due to interband excitation being characteristic in two-dimensional Dirac electron system is found above the charge order gap. It is shown that the peak structure originates from the Van Hove singularities of the conduction and valence bands, where those singularities are located at a saddle point between two Dirac cones in momentum space. The frequency of the peak structure exhibits drastic change in the vicinity of the charge order transition.

Azobenzene-containing molecules may associate with each other in systems such as self-assembled monolayers or micelles. The interaction between azobenzene units leads to a formation of exciton states in these molecular assemblies. Apart from local excitations of monomers, the electronic transitions to the exciton states may involve charge transfer excitations. Here, we perform quantum chemical calculations and apply transition density matrix analysis to quantify local and charge transfer contributions to the lowest electronic transitions in azobenzene dimers of various arrangements. We find that the transitions to the lowest exciton states of the considered dimers are dominated by local excitations, but charge transfer contributions become sizable for some of the lowest ππ* electronic transitions in stacked and slip-stacked dimers at short intermolecular distances. In addition, we assess different ways to partition the transition density matrix between fragments. In particular, we find that the inclusion of the atomic orbital overlap has a pronounced effect on quantifying charge transfer contributions if a large basis set is used.

With our long experience in the field of unification of gravity and quantum mechanics, we understood that, when mass of any elementary is extremely small/negligible compared to macroscopic bodies, highly curved microscopic space-time can be addressed with large gravitational constants and magnitude of elementary gravitational constant seems to increase with decreasing mass and increasing interaction range. In our earlier publications, we proposed that, 1) There exist three atomic gravitational constants associated with electroweak, strong and electromagnetic interactions; 2) There exists a strong interaction elementary charge in such a way that, it's squared ratio with normal elementary charge is close to inverse of the strong coupling constant; and 3) Considering a fermion-boson mass ratio of 2.27, quarks can be split into quark fermions and quark bosons. Further, we noticed that, electroweak field seems to be operated by a primordial massive fermion of rest energy 584.725 GeV and hadron masses seem to be generated by a new hadronic fermion of rest energy 103.4 GeV. In this context, starting from lepton rest masses to stellar masses, we have developed many interesting and workable relations. With further study, a workable model of final unification can be developed.

A novel solution-processed graphene-based material was synthesized by treating graphene oxide (GO) with 2,5,7-trinitro-9-oxo-fluorenone-4-carboxylic acid (TNF-COOH) moieties, via simple synthetic routes. The yielded molecule N-[(carbamoyl-GO)ethyl]-N’-[(carbamoyl)-(2,5,7-trinitro-9-oxo-fluorene)] (GO-TNF) was thoroughly characterized and it was shown that it presents favorable highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels to function as a bridge component between the polymeric donor poly({4,8-bis[(2-ethylhexyl)oxy]benzo[1,2-b:4,5-b′]dithiophene-2,6-diyl}{3-fluoro-2-[(2-ethylhexyl)carbonyl] thieno[3,4-b]thiophenediyl}) (PTB7) and the fullerene derivative acceptor [6,6]-phenyl-C₇₁-butyric-acid-methylester (PC₇₁BM). In this context, a GO-TNF based ink was prepared and directly incorporated within the binary photoactive layer, in different volume ratios (1-3% ratio to the blend), for the effective realization of inverted ternary organic solar cells (OSCs) of the structure ITO/PFN/PTB7:GO-TNF:PC₇₁BM/MoO₃/Al. The addition of 2% v/v GO-TNF ink led to a champion power conversion efficiency (PCE) of 8.71% that was enhanced by ~13% as compared to the reference cell.

In the field of metallurgy, there are many factors that influence the final quality of cast iron. These are mainly charge materials, chemical composition, metallurgical preparation up to the final casting process. Even small deviations from metallurgical processing lead to fluctuations in melt quality and the occurrence of casting defects. Charge materials has a significant impact on the quality of cast iron, especially steel scrap, which is increasingly used from an economic and ecological point of view, especially when melting cast iron in electric furnaces. Cast iron produced from a higher proportion of steel scrap in the charge has higher hardness and tensile strength. On the other side, these cast irons has a higher tendency to chillout, brittleness, shrinkage, pearlitic microstructure, stresses and higher purity due to the difference in hardness at different wall thicknesses of the castings. It is the high hardness that is the problem in the final machining of castings. These negative properties are recorded mainly in heavy thick-walled castings with higher tensile strength and hardness. This negative effect is mainly due to the nitrogen content in the steel scrap. Based on these knowledges, operating melts were realized in the foundry's operating conditions. The influence of steel scrap in the charge and the possibility of eliminating its negative effects on the properties of cast iron were investigated.

With reference to our 4G model of final unification, strong coupling constant and strong interaction charge of magnitude $e_s\cong 2.95e$, it is possible to understand the nuclear stability range with a simple power law of the form, $A_s\cong \left(Z+2.95\right)^{1.2\pm0.015}$

In the Standard Model of elementary particles, the rest mass, magnetic moment and electric charge of the electron are considered to be natural constants. In this article it is proposed that these properties can be calculated in a simple way from the corresponding Planck units using the well-known period doubling phenomenon in nonlinear dynamical systems. Periods corresponding to the values of the electron and positron properties belong to a subset of stable periods. The periodic structures of the rest energy and magnetic moment consist of three internal degrees of freedom, whereas the Coulomb energy of the electric charge consists of four. The number of period doublings for the elementary charge determines the value of the fine structure constant alpha.

The diffusion coefficients of ions are measured in a microchip filled with a cationic charged 3D hydrogel in order to study the effect of cationic charged 3D hydrogel on the diffusivity of ions. In this study, poly-diallyl-dimethyl-ammoniumchloride (poly-DADMAC) is used to produce a 3D hydrogel. Four different fluorophores are used in the 3D hydrogel rhodamine 6G, rhodamine-BSA, fluorescein isothio-cyanate (FITC) and FITC-BSA. The rhodamine 6G and rhodamine-BSA are positively charged (cations), while fluorescein isothio-cyanate (FITC) and FITC-BSA are negatively charged (anions). Two widely used techniques which are short time diffusivity measurement technique and long time diffusivity measurement techniques are used to measure the diffusion coefficients. For the short time measurement, Fluorescence recovery after photo-bleaching (FRAP) is used by a 3D confocal microscope. For the long time measurement, fluorescence images are taken for 11 days to observe a pure diffusivity without any convective movement. As a result, the diffusivity of the cations was found to be lower than that of the anions in the cationic charged hydrogel.

A topological quantum interplay between the magnetic flux and the mass has been investigated, for the case of an electron, by evaluating a gauge-invariant phase factor (a Wilson loop) linked to the electromagnetic gauge field of the particle. In particular, from this phase factor and the quantization of the magnetic flux variations, a relationship between the mass at rest of the electron and its self-energy , arising from radiative corrections, has been obtained also within a QED approach. Besides, a formulation of an energy scale comparable to the energy at rest of an electron-positron pair is proposed. Remarkably, a reckoning of the Bohr energy of a W⁺ W^- pair is compatible with constants and parameters usually employed within the electroweak theory and comparable to the energy at rest of an electron-positron pair.

MP2/aug-cc-pVTZ calculations were carried out for the ZFH₃-B complexes (Z = C, Si, Ge, Sn and Pb; B = C₂H₂, C₂H₄, C₆H₆ and C₅H₅^-; relativistic effects were taken into account for Ge, Sn and Pb elements). These calculations are supported by other approaches; the decomposition of the energy of interaction, Quantum Theory of Atoms in Molecules (QTAIM) and Natural Bond Orbital (NBO) method. The results show that tetrel bonds with π-electrons as Lewis bases are classified as Z…C links between single centers (C is an atom of the π-electron system) or as Z…π interactions where F-Z bond is directed to the mid-point (or nearly so) of the CC bond of the Lewis base. The analogues systems with Z…C/π interactions were found in the Cambridge Structural Database (CSD). It was found that the strength of interaction increases with the increase of the atomic number of the tetrel element and that for heavier tetrel elements the ZFH₃ tetrahedral structure is more deformed towards the structure with the planar ZH₃ fragment. The results of calculations show that the tetrel bond is sometimes accompanied by the Z-H…C hydrogen bond or even sometimes the ZFH₃-B complexes are linked only by the hydrogen bond interaction.

At nuclear scale, we present three heuristic relations pertaining to strong and electroweak coupling constants. With these relations, close to beta stability line, it is possible to study nuclear binding energy with a single energy coefficient of magnitude $\left(\frac{1}{{\alpha }_s}\right)\left[\frac{e^2}{4\pi {\epsilon }_0{R}_0}\right]\approx 10.0\text{MeV}\text{.}$ With reference to up and down quark masses, it is also possible to interpret that, nuclear binding energy is proportional to the mean mass of $\left[\left(2m_u+m_d\right)\text{and}\left(m_u+2m_d\right)\right]\approx 10.0\text{MeV}.$

A space charge density wireless measurement system based on the idea of distributed measurement is proposed for collecting and monitoring the space charge density in an ultra-high-voltage direct-current (UHVDC) environment. The proposed system architecture is composed of a number of wireless nodes connected with space charge density sensors and a base station. The space charge density sensor based on atmospheric ion counter method is elaborated and developed, and the ARM microprocessor and Zigbee radio frequency module are applied. The wireless network communication quality and the relationship between energy consumption and transmission distance in the complicated electromagnetic environment is tested. Based on the experimental results, the proposed measurement system demonstrates that it can adapt to the complex electromagnetic environment under the UHVDC transmission lines and can accurately measure the space charge density.

The time interval description is a natural way to introduce finite intervals, like finite time intervals. This approach depends on results for radiation propagation from star sources, where properties relate to a propagation surface, which is finite for every realistic event and measurement. In contrast the usual vector approach like for Newton’s laws depends on introducing an infinite coordinate system. A time interval only approach necessarily has to start from scratch. Properties for time intervals have to be defined with time intervals. Where the first parts of this paper are devoted to time interval set properties, in the discussion part these are applied to quantities and measurements within astronomy. The introduction provides a survey of results.

We reveal the significance of plasmonic nanoparticle’s (NP) shape and its surface morphology en route to an efficient self-assembled plasmonic nanoparticle cluster. A simplified model is simulated in the form of free-space dimer and trimer nanostructures (NPs in shape of sphere, cube, and disk). A ~ 200 % to ~ 125% raise in near field strength (gap mode enhancement) is observed for spherical NPs in comparison with cubical NPs (from 2 nm to 8 nm gap sizes). Full-width three-quarter maximum reveals better broad-spectral optical performance in a range of ~ 100 nm (dimer) and ~ 170 nm (trimer) from spherical NPs as compared to a cube (~ 60 nm for dimer and trimer). These excellent properties for sphere-based nanostructures are merited from its dipole mode characteristics.

It is shown that the termination of the channeling of the fundamental radiation mode in the waveguide can be observed upon heating of an optical integrated circuit based on proton exchange channel waveguides formed in a lithium niobate single crystal. This process is reversible, but restoration of waveguide performance takes tens of minutes. The effect of the waveguide disappearance is observed upon rapid heating (5 °C/min) from a low temperature (minus 40 °C). This effect can lead to a temporary failure of navigation systems using fiber optic gyroscopes with modulators based on a lithium niobate crystal

The state of charge estimation is an important part of the battery management system, the estimation accuracy of which seriously affects the working performance of the lithium ion battery pack. The unscented Kalman filter algorithm has been developed and applied to the iterative calculation process. When it is used to estimate the SOC value, there is a rounding error in the numerical calculation. When the sigma point is sampled in the next round, an imaginary number appears, resulting in the estimation failure. In order to improve the estimation accuracy, an improved adaptive square root - unscented Kalman filter method is introduced which combines the QR decomposition in the calculation process. Meanwhile, an adaptive noise covariance matching method is implied. Experiments show that the proposed method can guarantee the semi-positive and numerical stability of the state covariance, and the estimation accuracy can reach the third-order precision. The error remains about 1.60% under the condition of drastic voltage and current changes. The conclusion of this experiment can provide a theoretical basis of the state of charge estimation in the battery management of the lithium ion battery pack.

With reference to electromagnetic interaction and Abdus Salam’s strong (nuclear) gravity, 1) Square root of ‘reciprocal’ of the strong coupling constant can be considered as the strength of nuclear elementary charge. 2) ‘Reciprocal’ of the strong coupling constant can be considered as the maximum strength of nuclear binding energy. 3) In deuteron, strength of nuclear binding energy is around unity and there exists no strong interaction in between neutron and proton. $G_s\cong 3.32688\times {10}^{28}{\mathrm{m}}^3{\mathrm{kg}}^{-1}{\sec }^{-2}$ being the nuclear gravitational constant, nuclear charge radius can be shown to be, $R_0\cong \frac{2G_s{m}_p}{c^2}\cong 1.24\mathrm{fm}.$ $e_s\cong \left(\frac{G_s{m}_p^2}{\hslash c}\right)e\cong 4.716785\times {10}^{-19}\mathrm{C}$ being the nuclear elementary charge, proton magnetic moment can be shown to be, ${\mu }_p\cong \frac{e_s\hslash }{2m_p}\cong \frac{e{G}_s{m}_p}{2c}\cong 1.48694\times {10}^{-26}\mathrm{J}{.\mathrm{T}}^{-1}.$ ${\alpha }_s\cong {\left(\frac{\hslash c}{G_s{m}_p^2}\right)}^2\cong 0.1153795$ being the strong coupling constant, strong interaction range can be shown to be proportional to $\exp \left(\frac{1}{{\alpha }_s^2}\right).$ Interesting points to be noted are: An increase in the value of ${\alpha }_s$ helps in decreasing the interaction range indicating a more strongly bound nuclear system. A decrease in the value of ${\alpha }_s$ helps in increasing the interaction range indicating a more weakly bound nuclear system. From $Z\cong 30$ onwards, close to stable mass numbers, nuclear binding energy can be addressed with, ${\left(B\right)}_{A_s}\cong Z\times \left\{\left(\frac{1}{{\alpha }_s}+1\right)+\sqrt{\sqrt{30\times 31}}\right\}\left(m_n-m_p\right)c^2\approx Z\times 19.66\mathrm{MeV}.$ With further study, magnitude of the Newtonian gravitational constant can be estimated with nuclear elementary physical constants. One sample relation is, $\left(\frac{G_N}{G_s}\right)\cong \frac{1}{2}{\left(\frac{m_e}{m_p}\right)}^{10}\left[\sqrt{\frac{G_F}{\hslash c}}/\left(\frac{\hslash }{m_{e}c}\right)\right]$ where $G_N$ represents the Newtonian gravitational constant and $G_F$ represents the Fermi’s weak coupling constant. Two interesting coincidences are, ${\left(m_p/m_e\right)}^{10}\cong \exp \left(1/{\alpha }_s^2\right)$ and $2G_s{m}_e/c^2\cong \sqrt{G_F/\hslash c}.$

Different contact materials along with optimization of the deposition techniques expand the possibilities to obtain high performance room temperature CdTe-based X/γ-ray detectors. The heterostructures with ohmic (MoOx) and Schottky (MoOx, TiOx, TiN, and In) contacts, created by DC reactive magnetron sputtering and vacuum thermal evaporation, as well as In/CdTe/Au diodes with a p-n junction, formed by laser-induced doping, were developed and investigated. Depending on the pre-treatment of the surface of semi-insulating p-CdTe crystals, deposition of a MoOx film formed an ohmic or Schottky contact. Based on the calculations and IV characteristics of the fabricated Mo-MoOx/р-CdTe/MoOx-Mo, In/CdTe/MoOx-Mo, Ti-TiOx/р-CdTe/MoOx-Mo, and Ti-TiN/р-CdTe/MoOx-Mo Schottky-diode detectors, the current transport processes were described in the models of the carrier generation-recombination within the space-charge region (SCR) at low bias voltages, and space-charge limited current at higher voltages, respectively. The energies of generation–recombination centers, density of trapping centers, and carrier lifetimes were determined. A sharp increase in the reverse current in the Mo-MoOx/р-CdTe/MoOx-Mo, Ti-TiOx/р-CdTe/MoOx-Mo, and Ti-TiN/р-CdTe/MoOx-Mo heterostructures at high bias was discussed in frames of the Poole–Frenkel emission model. Nanosecond laser irradiation of the In electrode, pre-deposited on the p-CdTe crystals, resulted in an increase in the voltage range, corresponding to the carrier generation-recombination in the SCR, in the IV characteristics of the In/CdTe/Au diodes. Such In/CdTe/Au p-n junction diodes demonstrated high energy resolutions (7%@59.5 keV, 4%@122 keV, and 1.6%@662 keV).

The design of more efficient photosensitizers is a matter of great importance in the field of cancer treatment by means of photodynamic therapy. One of the main processes involved in the activation of apoptosis in cancer cells is the oxidative stress on DNA once a photosensitizer is excited by light. As a consequence, it is a matter of great relevance to investigate in detail the binding modes of the chromophore with DNA, and the nature of the electronically excited states that participate in the induction of DNA damage, for example, charge-transfer states. In this work, we investigate the electronic structure of the anthraquinone photosensitizer intercalated into a double-stranded poly(dG-dC) decamer model of DNA. First, the different geometric configurations are analyzed by means of classical molecular dynamics simulations. Then, the excited states for the most relevant poses of anthraquinone inside the binding pocket are computed by an electrostatic-embedding quantum mechanics/molecular mechanics approach, where anthraquinone and one of the nearby guanine residues are described quantum mechanically to take into account intermolecular charge-transfer states. The excited states are characterized as monomer, exciton, excimer and charge-transfer states based on the analysis of the transition density matrix, and each of these contributions to the total density of states and absorption spectrum is discussed in terms of the stacking interactions. These results are relevant as they represent the footing for future studies on the reactivity of anthraquinone derivatives with DNA and give insights on possible geometrical configurations that potentially favor the oxidative stress of DNA.

In order to reach the theoretical efficiency limits of lead-based metal halide perovskite solar cells, the voltage should be enhanced because it suffers from nonradiative recombination. Perovskite materials contain intrinsic defects that can act as Shockley-Read-Hall recombination centers. Several experimental and computational studies have characterized such defect states within the band gap. We give a systematic overview of compositional engineering by distinguishing the different defect reducing mechanisms. Doping effects are divided into influences on: (1) Crystallization; (2) Lattice properties. Incorporation of dopant influences the lattice properties by: (a) Lattice strain relaxation; (b) Chemical bonding enhancement; (c) Band gap tuning. The intrinsic lattice strain in undoped perovskite was shown to induce vacancy formation. The incorporation of smaller ions, such as Cl, F and Cd, increases the energy for vacancy formation. Zn doping is reported to induce strain relaxation but also to enhance the chemical bonding. The combination of computational studies using (DFT) calculations quantifying and qualifying the defect reducing propensities of different dopants with experimental studies is essential for deeper understanding and unraveling insights, such as the dynamics of iodine vacancies and the photochemistry of the iodine interstitials, and can eventually lead to a more rational approach in the search for optimal photovoltaic materials.

Transparent conducting oxides (TCO) with high electrical conductivity and at the same time high transparency in the visible spectrum are an important class of materials widely used in many devices requiring a transparent contact such as light-emitting diodes, solar cells and display screens. Since the improvement of electrical conductivity usually leads to degradation of optical transparency, a fine-tuning sample preparation process and a better understanding of the correlation between structural and transport properties is necessary for optimizing the properties of TCO for use in such devices. Here we report a structural and magnetotransport study of tin oxide (SnO₂), a well-known and commonly used TCO, prepared by a simple and relatively cheap Atmospheric Pressure Chemical Vapour Deposition (APCVD) method in the form of thin films deposited on soda-lime glass substrates. The thin films were deposited at two different temperatures (which were previously found to be close to optimum for our setup), 590 °C and 610 °C, and with (doped) or without (undoped) the addition of fluorine dopants. Scanning Electron Microscopy (SEM) and Grazing Incidence X-ray Diffraction (GIXRD) revealed the presence of inhomogeneity in the samples, on a bigger scale in form of grains (80–200 nm), and on a smaller scale in form of crystallites (10–25 nm). Charge carrier density and mobility extracted from DC resistivity and Hall effect measurements were in the ranges 1–3 × 10²⁰ cm⁻³ and 10–20 cm²/Vs, which are typical values for SnO₂ films, and show a negligible temperature dependence from room temperature down to -269 °C. Such behaviour is ascribed to grain boundary scattering, with the interior of the grains degenerately doped (i.e., the Fermi level is situated well above the conduction band minimum) and with negligible electrostatic barriers at the grain boundaries (due to high dopant concentration). The observed difference for factor 2 in mobility among the thin-film SnO₂ samples most likely arises due to the difference in the preferred orientation of crystallites (texture coefficient).

This study deals with computational analysis of dominant fatty acid ethyl esters characterized from the biodiesel produced from waste beef tallow by means of KOH catalyzed ethanol based transesterification. Ethyl palmitate, Ethyl Oleate, Ethyl Stearate and Ethyl Myristate were identified as dominant fatty acid esters and were computed for molecular analysis in Gaussian 09 software using Density Functional Theory (B3LYP method) with 6-31G* as basis set. Geometric parameters were in accordance with existing experimental values and population analysis exhibited negative charge for oxygen atoms, both positive & negative charge for carbon atoms in all ester molecules. The molecular dipole moment was higher for unsaturated ester molecule and quadruple moment proposed electronic dislocation in X+Y direction. Also, energy gap decreased slightly with increasing carbon chain but reduced drastically with increase in unsaturation. Electrostatic potential mapping displayed negative electrostatic potential for oxygen atoms in ester linkage of all ester molecules.

To understand the mystery of final unification, in our earlier publications, we proposed that, 1) There exist three atomic gravitational constants associated with electroweak, strong and electromagnetic interactions; and 2) There exists a strong interaction elementary charge (e_s) in such a way that, it's squared ratio with normal elementary charge is close to inverse of the strong coupling constant. In this context, starting from lepton rest masses to stellar masses, we have developed many interesting and workable relations. We noticed that, electroweak field seems to be operated by a primordial massive fermion of rest energy 585 GeV. It can be considered as the zygote of all elementary particles and galactic dark matter. Proceeding further, with a characteristic fermion-boson mass ratio of 2.27, quarks can be classified into quark fermions and quark bosons. Considering strong charge conservation and electromagnetic charge conservation, fractional charge quark fermions and quark bosons can be understood. Quark fermions that generate observable massive baryons can be called as Fluons. Quark bosons that generate observable mesons can be called as Bluons. By considering a new hadronic fermion of rest energy 103.4 GeV, rest masses of fluons and bluons can be estimated and there by baryon masses and meson masses can be estimated.

In order to clarify the nature of the halogen bond (XB), we considered the prototype noble gas – dihalogen molecule (Ng-X2) systems, focusing on the nature, range and strength of the interaction. We exploited data gained from molecular beam scattering experiments with the measure of interference effects to obtain a suitable formulation of the interaction potential, with the support of high-level ab initio calculations, and charge displacement analysis. The essential interaction components involved in the Ng-X2 adducts have been characterized, pointing at their critical balance in the definition of the XB. Particular emphasis is devoted to the energy stability of the orientational Ng-X2 isomers, the barrier for the X2 hindered rotation, and the influence of the X2 electronic state. The present integrated study returns reliable force fields for molecular dynamics simulations in Ng-X2 complexes that can be extended to systems with increasing complexity and whose properties depend on the selective formation of XB.

A series of D–π–A diketopyrrolopyrrole (DPP)-based small molecules have been designed for organic light-emitting diodes (OLEDs) and organic solar cells (OSCs) applications. Appling the PBE0/6-31G(d,p) method, the ground state geometry and relevant electronic properties were investigated. The first excited singlet state geometry and the absorption and fluorescent spectra were simulated at the TD-PBE0/6-31G(d,p) level. The calculated results reveal that the photophysical properties are affected through the introduction of different end groups. Furthermore, the electronic transitions corresponding to absorption and emission exhibit intramolecular charge transfer feature. It was disclosed that the designed molecules act not only as luminescent for OLEDs, but also donor materials in OSCs. Moreover, they also can be used as potential electron transfer materials using for OLEDs and OSCs.

The enormous growth in the penetration of electric vehicles (EVs), has laid the path to advancements in the charging infrastructure. Connectivity between charging stations is an essential prerequisite for future EV adoption to alleviate users’ “range anxiety”. The existing charging stations fail to adopt power provision allocation and scheduling management. To improve the existing charging infrastructure data based on real-time information and availability of reserves at charging stations could be uploaded to the users to help them locate the nearest charging station for an EV. This research article focuses on an a interactive user application developed through SQL and PHP platform to allocate the charging slots based on estimated battery parameters, which uses data communication with charging stations to receive the slot availability information. The proposed server-based real-time forecast charging infrastructure avoids waiting times and its scheduling management efficiently prevents the EV from halting on road due to battery drain out. The proposed model is implemented using a low-cost microcontroller and the system etiquette tested.

The apparent shape of the black hole shadow provides a full description of the spin, the inclination angle and the charge of a Kerr black hole, without any astrophysical process or underlying theory in the astrophysical process.

In this work we have critically reviewed the processes in high-temperature sublimation growth of graphene in Ar atmosphere using enclosed graphite crucible. Special focus is put on buffer layer formation and free charge carrier properties of monolayer graphene and quasi-freestanding monolayer garphene on 4H-SiC. We show that by introducing Ar at different temperatures, TAr one can shift to higher temperatures the formation of the buffer layer for both n-type and semi-insulating substrates. A scenario explaining the observed suppresed formation of buffer layer at higher TAr is proposed and discussed. Increased TAr is also shown to reduce the sp3 hybridization content and defect densities in the buffer layer on n-type conductive substrates. Growth on semi-insulating substrates results in ordered buffer layer with significantly improved structural properties, for which TAr plays only a minor role. The free charge density and mobility parameters of monolayer graphene and quasi-freestanding monolayer graphene with different TAr and different environmental treatment conditions are determined by contactless terahertz optical Hall effect. An efficient annealing of donors on and near the SiC surface takes place in intrinsic monolayer graphene grown at 2000∘C, and which is found to be independent of TAr. Higher TAr leads to higher free charge carrier mobility parameters in both intrinsically n-type and ambient p-type doped monolayer graphene. TAr is also found to have a profound effect on the free hole parameters of quasi-freestanding monolayer graphene. These findings are discussed in view of interface and buffer layer properties in order to construct a comprehensive picture of high-temperature sublimation growth and provide guidance for growth parameters optimization depending on the targeted graphene application.

With reference to our earlier published views on large nuclear gravitational constant , nuclear elementary charge and strong coupling constant , in this paper, we present simple relations for nuclear stability range, binding energy of isotopes and magic proton numbers.

To understand the mystery of final unification, in our earlier publications, we proposed two bold concepts: 1) There exist three atomic gravitational constants associated with electroweak, strong and electromagnetic interactions. 2) There exists a strong elementary charge in such a way that its squared ratio with normal elementary charge is close to reciprocal of the strong coupling constant. In this paper we propose that, can be considered as a compound physical constant associated with proton mass, electron mass and the three atomic gravitational constants. With these ideas, an attempt is made to understand nuclear stability and binding energy. In this new approach, nuclear binding energy can be fitted with four simple terms having one unique energy coefficient with a formula, where is an estimated mean stable mass number. With this new approach, Newtonian gravitational constant can be estimated in a verifiable approach with a model relation of the form, where is the Fine structure constant. Estimated and is 62 ppm higher than the CODATA recommended It needs further investigation. Proceeding further, an attempt is made to fit the recommended quark masses.

The introduction of electrical vehicle charging infrastructure including EV charger, renewable energy resource at secondary feeder in distribution system has been increased as one of countermeasure for global environmental issues. However, the Electric Vehicle Charging (EVC) infrastructure may act as the peak load in distribution system, which can adversely impact on the voltage stability when the electric vehicle is quickly charged. Therefore, to keep within the limit capacity of secondary feeder and allowable limit for feeder voltage, this paper proposes a stabilization method by the Energy Storage System (ESS) control strategy at secondary feeder in order to be not violated over than lower and upper limit. Also, this paper presents the estimation method to keep the proper standard value of State of Charge (SOC). From the simulation results, the voltage stabilization operation by ESS should make the feeder voltages of the distribution system(secondary feeder) introduced EVC Infra keep better voltage conditions, also estimation method to keep the proper standard value is confirmed that the SOC of ESS when is the standby condition could be exactly kept within the proper reference range.

Thunderstorm electrification has been studied for hundreds of years. Several mechanisms have been proposed to elucidate the electrification, including convective charging, inductive precipitation charging, and ice crystal-graupel collision charging. Field observations and model studies have demonstrated the vital roles that graupel and ice crystals play in the electrification, but the mechanism of the collision charging is still unclear. The fundamental essence of relative growth rate theory used for explaining the tripole charge structure in thunderclouds also needs a further exploration. We analyze the processes of ice crystal-graupel collision charging from charge migration inside hydrometeors to charge separation between two hydrometeors. The driving effects of temperature gradient and chemical potential gradient in charge migration are clarified, as well as the applicability of the relative growth rate theory, thermoelectric effect and surface tension gradient in different humidities. Based on the understanding from these electrification mechanisms, we propose that the essence of charge separation is driven by non-thermal equilibrium, and future studies on thunderstorm electrification should focus on the dynamical non-thermal equilibrium of cloud particles.

We would like to suggest that, by considering three virtual gravitational constants assumed to be associated with gravitational, electromagnetic and strong interactions along with a strongly interacting virtual nuclear elementary charge, a workable model of final unification can be developed. In a verifiable approach, Newtonian gravitational constant and Fermi’s weak coupling constant can be interrelated via nuclear and electromagnetic gravitational constants.

Huperzine A is an herbal reversible inhibitor of Acetylcholinesterase (AChE). A molecular docking analysis on Huperzine A molecule has been carried out to understand its structure, conformational flexibility, intermolecular interaction and the binding affinity in the active site of AChE enzyme. Further, the charge density distribution of huperzine A molecule (lifted from the active site of AChE) was determined from the high level quantum chemical calculations coupled with charge density analysis. The binding affinity of Huperzine A towards AChE was calculated from the molecular docking; the lowest docked energy is -8.46 kcal/mol. In the active site, huperzine A molecule interacts with acyl binding pocket-Phe330 of AChE, that is, the bicyclo ring group of huperzine A forms an intermolecular interaction with the oxygen atom of main chain of the amino acid residue Phe330 at the distances 3.02 and 3.25 Å respectively. On the other hand, a gas phase study on huperzine A molecule also performed using HF and DFT (B3LYP) methods with the basis set 6-311G**. The molecular structure, conformation, and the charge density distribution of huperzine A molecule in the gas phase have determined using quantum chemical calculations and the charge density analysis. The comparative studies between the gas phase and the active site forms of huperzine A molecule, explicitly reveals the degree of conformational modification and the charge density redistribution of huperzine A when present in the active site. The dipole moment of the molecule in the active site is 6.85 D, which is slightly higher than its gas phase value (5.91 D). The electrostatic potential (ESP) surface of active site molecule clearly shows the strong electronegative and positive ESP regions of the molecule, which are the expected strong reactive locations of the molecule.

Space-time evolution is briefly explained by using the 3-dimensional quantized space model (TQSM) based on the 4-dimensional (4-D) Euclidean space. The energy (mass), charges and absolute time are newly defined based on the 4-D Euclidean space. The photons and gravitons are understood as the 2-D space fluctuations along the space axes and 1-D time fluctuations along the time axis, respectively. This indicates that the electromagnetic (EM) and gravitational (G) waves can be unified into the so called gravityelectromagnetic (GEM) wave which has both space and time fluctuations. The photon with zero force fields is the 2EM wave because an EM wave corresponds to a charged fermion. The dark matter bosons, weak force bosons, strong force bosons are the 1-D time fluctuations which can be expressed by the G waves. This indicates that all five forces are unified by the GEM wave. It is called as the super unification theory in the present work. And the force carrying bosons and mesons are, for the first time, proposed as the possible candidates of the magnetic monopoles like the fermions and baryons are the electric monopoles. The signs of the magnetic charges quantized as q_m=cq are newly defined. The big bang is understood by the space-time evolution of the 4-D Euclidean space but not by the sudden 4-D Minkowski space-time creation. The big bang process created the matter universe with the positive energy and the partner anti-matter universe with the negative energy from the CPT symmetry.

This review focuses on Cu/TiO2 sequentially and Cu-TiO2 co-sputtered catalytic/photocatalytic surfaces leading to bacterial inactivation discussing their stability, synthesis, adhesion and antibacterial kinetics. The intervention of TiO2, Cu and the synergic effect of Cu and TiO2 on films prepared by a colloidal approach and other techniques is also reviewed leading to bacterial inactivation. Processes in aerobic media and anaerobic media leading to bacterial loss of viability on multidrug resistant (MDR) pathogens, Gram-negative (-) and Gram-positive(+) bacteria are described. Insight is provided for the interfacial charge transfer mechanism under solar irradiation occurring between TiO2 and Cu. surface properties of 2D TiO2/Cu and TiO2-Cu films are correlated with the bacterial inactivation kinetics observed in the dark and under light. The intervention of these antibacterial sputtered surfaces in health-care facilities leading to MRSA-isolates is described in the dark and under the actinic light. The synergic intervention of the Cu and TiO2 films leading to bacterial inactivation prepared by direct current magnetron sputtering (DCMS), pulsed direct current magnetron sputtering (DCMSP) and highly ionized pulse plasma magnetron sputtering (HIPIMS) is reported in a detailed way.

In this paper, using the two integers that describe the stationary 2-dimensional wave and the charge quantization along with the balance between the Lorentz force and electrical force, we succeed in deriving the fractional quantum Hall effect and the integer quantum Hall effect; we find that the latter exists as a special case of the former. Moreover, using the derived expression describing the fractional quantum Hall effect, a relationship between the plateau in the resistivity of the sample and the applied magnetic field is obtained. The findings of this model agree well with experimental measurements. Because the two integers that describe the stationary 2-dimensional wave and the charge quantization along with the force balance have concrete physical meanings in this work, we could provide a clear picture of the origin of both the integer quantum Hall effect and the fractional quantum Hall effect.

The spin magnetic moments and spin g factors (g_s = -2) of electron, muon and tau are explained based on the electric charges (EC) and lepton charges (LC) in terms of the three-dimensional quantized space model. The spin g factors of electron, muon and tau are g_s = -2 which is the sum of the EC g factor (g_EC = -1) and the LC g factor (g_LC = -1). The spin g factor (g_s = -2) of the electron is predicted by the Dirac’s equation. The orbit g factors of electron, muon and tau are g_L = g_EC = -1 from the EC g factor (g_EC = -1) without the contribution of the LC g factor (g_LC = -1). The spin g factors of the elementary fermions are calculated from the equation of g_s = g_EC + g_LC + g_CC where g_EC = EC/|EC|, g_LC = LC/|LC| and g_CC = CC/|CC|. For example, the spin g factors of the neutrinos and dark matters are g_s = -1. The spin g factors of the u and d quarks are g_s = 0 and g_s = -2, respectively. The g factor problem of neutrinos with the non-zero LC charges are solved by the LC Coulomb force of F_c(LC) ≈0. It is, for the first time, proposed that the binary motion (fluctuations) of the m_EC and m_LC masses for the electron, muon and tau leptons make the anomalous g factor. This binary motion could be originated from the virtual particle processes including the photons. Also, the weak force (beta) decay is closely related to the binary motion of the m_EC and m_LC for the electron, muon and tau leptons.

The classical Rotational Isomeric State (RIS) model, originally proposed by Flory, has been used to rationalize a wide range of physicochemical properties of neutral polymers. However, many weak polyelectrolytes of interest are able to regulate their charge depending on the conformational state of the bonds. Recently, it has been shown that the RIS model can be coupled with the Site Binding (SB) model, for which the ionizable sites can adopt two states: protonated or deprotonated. The resulting combined scheme, the SBRIS model, allows to analyse ionization and conformational equilibria on the same foot. In the present work this approach is extended to include pH-dependent electrostatic Long Range (LR) interactions, ubiquitous in weak polyelectrolytes at moderate and low ionic strengths. With this aim the original LR interactions are taken into account by defining effective Short Range (SR) and pH-dependent parameters, such as effective microscopic protonation constants and rotational bond energies. The new parameters are systematically calculated using variational methods. The machinery of statistical mechanics for SR interactions, including the powerful and fast transfer matrix methods, can then be applied. The resulting technique, to which we will refer as Local Effective Interaction Parameters (LEIP) method, is illustrated with a minimal model of a flexible linear polyelectrolyte containing only one type of rotating bonds. LEIP reproduces very well the pH dependence of the degree of protonation and bond probabilities obtained by semi-grand canonical Monte Carlo simulations, where LR interactions are taken explicitly into account. The reduction in the computational time in several orders of magnitude suggests that the LEIP technique could be useful in a range of areas involving linear weak polyelectrolytes, allowing direct fitting of the relevant physical parameters to the experimental quantities.

To date, theoretical analyses have provided several useful methods/algorithms for studying transition states and non-covalent interactions. Potential Energy Scan (PES) is one such method that has found wide application in the physicochemical community. Analyzing the PES profiles of the catalytic system of FeBr3 in Electrophilic Aromatic Substitution (EAS) with molecular halogens, one can notice an obvious difference from the modern textbook mechanisms proposed in this area of study. Moreover, the newly presented Graphic Methodology (GM) allows a simple and reliable transition state determination even for very weakly bound charge transfer complexes using second-order derivatives as an efficient tool in the graphical analysis. Relative errors that can be reduced to a few parts per thousand in transition state estimation make this method a potentially very useful tool in further graphical studies of non-covalent interactions. Studies performed using high-precision semiempirical methods suggest that the process of halonium ion quenching proceeds along a completely different pathway, suggesting a possible novel transition metal-nonmetal catalytic system involved in the EAS electrophilic quenching step. The results presented here strongly suggest a future GM application that is widely used and the introduction of pseudo and pre-transition states as new terms in the description of non-covalent interactions.

Abstract: Nonlinear spectrum distortions are caused by the peculiarities of the operation of charge-coupled device elements (CCD), in which the signal exposition time (TINT) is one of the significant parameters. A change of TINT on a CCD leads to a nonlinear distortion of the resulting spectrum. Nonlinear distortion of the spectrum, in its turn, leads to errors in determining the central wavelength of Fiber Bragg Gratings (FBG) and spectrally sensitive sensors, which, in general, negatively affects the accuracy of measuring systems. The paper proposes an algorithm for correcting nonlinear distortions of the spectrum obtained on a spectrum analyzer using CCD as a receiver. It is shown that preliminary calibration of the optical spectrum analyzer with subsequent mathematical processing of the signal makes it possible to make corrections in the resulting spectrum, thereby leveling the errors caused by measurements at different TINT.

Using the principle of equivalence, it has recently been shown that the electrostatic field lines of a charge, stationary in the gravitational field, bend exactly like the trajectories of photons emitted isotropically from a source at the charge location and that the fraction of electric flux crossing a surface `below' or `above' the charge is exactly similar to the fraction of photon trajectories intersecting these surfaces, with more flux in the downward direction than upward. As one goes much deeper in the gravitational field, all electric field lines increasingly point in the vertically downward direction as is also the case for a stream of photons. Since photon trajectories as well as electric field lines, at any location in the gravitational field, are affected by the local space-time curvature an inference can be drawn that this parallel between the photon trajectories and the electric field lines is a general result. We could then apply these results in the external gravitational field of a black hole, where the trajectories of photons in the gravitational field are already well-known and the behaviour of electric field lines of a stationary charge could be inferred therefrom. Accordingly, we show that the electric field through an external spherical surface surrounding the black hole steadily reduces as the charge location approaches the event horizon (Schwarzschild radius), and like photons from a source inside the Schwarzschild radius cannot escape outside, the electric field lines of a charge within the black hole too remain trapped inside the event horizon. From this one arrives at a conclusion that, contrary to the conventional wisdom, the electric charge contained inside a static black hole cannot be detected or inferred by an external observer. A black hole, said to have no hair with the only external identifying characteristics being mass, electric charge, and angular momentum, is therefore all the more `hairless', as even its charge cannot be ascertained. The derivation of the Reissner-Nordström metric, supposedly describing the gravitational field of a static charged black hole, presumes an external stress-energy tensor of the electrostatic field, as per Gauss law, even for the charges contained within the black hole. However, the absence of electric flux external to a static charged black hole implies that such a charged black hole is not described correctly by the Reissner-Nordström metric and the consequential peculiarities of the space-time geometry, leading in specific cases to the idea of a naked intrinsic singularity and a need for the ``cosmic censorship'' hypothesis, also do not arise here.

It is well known that the photon trajectories follow a curved path in a gravitational field. We explore here the gravitational bending of electric field lines. It seems that the electric field lines of a charge, supported in a gravitational field, follow exactly the trajectories of photons emitted isotropically from a source situated at the charge location. From a detailed examination of the electrostatic field of a charge accelerated uniformly in the instantaneous rest frame, exploiting the strong principle of equivalence, one can determine the bending of the electric field lines of a charge in a gravitational field. The fraction of electric field lines crossing a surface, stationary above or below the charge in the gravitational field, is shown to be exactly similar to the fraction of photon trajectories, emitted from a source placed at the charge location, intersecting that surface. On the other hand, for a freely falling charge in the gravitational field there is no such bending of electric field lines. The field lines continue to extend in radial straight lines from the instantaneous 'present' position of the charge, as do the trajectories of photons streaming away from the instantaneous position of a freely falling source in the gravitational field. The electric field configuration of a freely falling charge in the gravitational field is shown to be exactly the same as that of a charge moving uniformly in an inertial frame with velocity equal to the instantaneous ``present'' velocity of the freely falling charge.