Bare Charge Research Articles

Complexation of diserinol isophthalamide with phosphorylated biomolecules in electrospray ionization mass spectrometry

Electrospray ionization (ESI) enables gentle transfer of biomolecules from solution to vacuum, facilitating the study of biomolecular structure under highly controlled conditions. However, biomolecules are desolvated during the ESI process, and the loss of ionic hydrogen bonds to solvent molecules can drive structural rearrangement, most prominently at solvent-exposed charge sites. Microsolvation reagents can bind to these bare charge sites in ESI mass spectrometry (ESI–MS) experiments, providing alternative intermolecular interaction partners. Previously, 18-crown-6 was shown to be an effective reagent for binding to cationic monoalkylammonium residues. More recently, diserinol isophthalamide (DIP) was reported as an analogous anionic microsolvation reagent, primarily for carboxylate residues of small model peptides. Herein, we expand upon this work to examine the complexation of DIP, 1,1’-(1,2-phenylene)bis(3-phenylurea) (PBP), and triclocarban (TCC) with molecules featuring a terminal or linking phosphate moiety. Specifically, using ESI–MS, we assess the binding of these reagents with dimethyl phosphate (DMP), cyclic adenosine monophosphate (cAMP), dibutyryl cAMP, RNA dinucleotides ApU and CpG, and angiotensin II phosphate (DRVpYIHPF). For DMP, the smallest target molecule, reagents TCC, PBP and DIP showed favorable adduction. However, for larger systems, PBP and TCC showed reduced complexation, which was attributed to steric hindrance from the terminal aromatic moieties of PBP and the limited hydrogen bonding network of TCC. Overall, of the three reagents, DIP showed the most consistent performance for anionic microsolvation of phosphate groups, facilitating future studies of gas-phase biomolecular structure and the effects of microsolvation.

Experimental validation study of equivalent bare charge calculation model for two shelled warheads

After the explosion of the warhead shell fragments will consume a portion of the charge release energy, a method of calculating the shockwave overpressure value of the explosion of the warhead is to calculate the shockwave overpressure value by firstly converting the actual charge C of the warhead into the charge CEB of the bare charge, and then converting CEB into TNT equivalent. Experimental results were used to compare the calculation error size of the two models for calculating the equivalent bare charge of the warhead, and the results show that the calculation results of Chi Jiachun's modified model are in better conformity with the experimental results; by analyzing the influence of the empirical constant in Chi Jiachun's modified model on the calculation results, the value of the empirical constant is given as a suggestion.

Research on the Shock Wave Overpressure Peak Measurement Method Based on Equilateral Ternary Array.

The measurement process of ground shock wave overpressure is influenced by complex field conditions, leading to notable errors in peak measurements. This study introduces a novel pressure measurement model that utilizes the Rankine-Hugoniot relation and an equilateral ternary array. The research delves into examining the influence of three key parameters (array size, shock wave incidence angle, and velocity) on the precision of pressure measurement through detailed simulations. The accuracy is compared with that of a dual-sensor array under the same conditions. Static explosion tests were conducted using bare charges of 0.3 kg and 3 kg TNT to verify the numerical simulation results. The findings indicate that the equilateral ternary array shock wave pressure measurement method demonstrates a strong anti-interference capability. It effectively reduces the peak overpressure error measured directly by the shock wave pressure sensor from 17.73% to 1.25% in the test environment. Furthermore, this method allows for velocity-based measurement of shock wave overpressure peaks in all propagation direction, with a maximum measurement error of 3.59% for shock wave overpressure peaks ≤ 9.08 MPa.

Explosive field trial for repetitive testing of VBIEDs to probabilistically measure blast and fragmentation hazards

This paper describes results from an explosive field trial of the detonation of Vehicle-Borne Improvised Explosive Devices (VBIEDs). The purpose of the trials is to replicate tests with identical car type and explosive mass to help probabilistically characterise the uncertainty and variability of blast pressures and fragment hazards. These variabilities may be considerable, and it is important to recognise that the world is not deterministic. The paper describes the spatial variability (directionality) of incident pressure, impulse and time of positive phase duration, and compares these to results from a bare charge, and the hemispherical surface burst Kingery and Bulmash polynomials often used for predicting blast loads from IEDs, such as ConWep. This also allows directional airblast factors to be quantified. The spatial distribution of over 26,000 fragments on the ground is also presented over the 250 m × 300 m test arena. The fragment densities and velocities obtained from the witness panels are also described, and preliminary fatality risks were estimated. These data may help develop or validate airblast and fragment hazard numerical or other models. Ultimately, probabilistic approaches will provide decision support for the determination of safety distance and risk reduction measures to prevent fatality and injury from blast pressure and fragmentation hazards.

Phases of Wilson lines: conformality and screening

We study the rich dynamics resulting from introducing static charged particles (Wilson lines) in 2+1 and 3+1 dimensional gauge theories. Depending on the charges of the external particles, there may be multiple defect fixed points with interesting renormalization group flows connecting them, or an exponentially large screening cloud can develop (defining a new emergent length scale), screening the bare charge entirely or partially. We investigate several examples where the dynamics can be solved in various weak coupling or double scaling limits. Sometimes even the elementary Wilson lines, corresponding to the lowest nontrivial charge, are screened. We consider Wilson lines in 3+1 dimensional gauge theories including massless scalar and fermionic QED4, and also in the N\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$ \\mathcal{N} $$\\end{document} = 4 supersymmetric Yang-Mills theory. We also consider Wilson lines in 2+1 dimensional conformal gauge theories such as QED3 with bosons or fermions, Chern-Simons-Matter theories, and the effective theory of graphene. Our results in 2+1 dimensions have potential implications for graphene, second-order superconducting phase transitions, etc. Finally, we comment on magnetic line operators in 3+1 dimensions (’t Hooft lines) and argue that our results for the infrared dynamics of electric and magnetic lines are consistent with non-Abelian electric-magnetic duality.

Adsorbing DNA to Mica by Cations: Influence of Valency and Ion Type.

Ion-mediated attraction between DNA and mica plays a crucial role in biotechnological applications and molecular imaging. Here, we combine molecular dynamics simulations and single-molecule atomic force microscopy experiments to characterize the detachment forces of single-stranded DNA at mica surfaces mediated by the metal cations Li+, Na+, K+, Cs+, Mg2+, and Ca2+. Ion-specific adsorption at the mica/water interface compensates (Li+ and Na+) or overcompensates (K+, Cs+, Mg2+, and Ca2+) the bare negative surface charge of mica. In addition, direct and water-mediated contacts are formed between the ions, the phosphate oxygens of DNA, and mica. The different contact types give rise to low- and high-force pathways and a broad distribution of detachment forces. Weakly hydrated ions, such as Cs+ and water-mediated contacts, lead to low detachment forces and high mobility of the DNA on the surface. Direct ion-DNA or ion-surface contacts lead to significantly higher forces. The comprehensive view gained from our combined approach allows us to highlight the most promising cations for imaging in physiological conditions: K+, which overcompensates the negative mica charge and induces long-ranged attractions. Mg2+ and Ca2+, which form a few specific and long-lived contacts to bind DNA with high affinity.

Study of the coupling characteristics of damage elements with cased charge

In this paper, the coupling characteristics of fragments, detonation products and explosive shock wave have been studied. Although a large number of studies have been conducted to discuss the damage effects of structures under the combined loading of blast and fragments impact, there is a lack of research on the coupling characteristics of damage elements and their mechanism of action. This study uses the law of conservation of energy to propose a more reasonable method to evaluate the velocity of fragment. In addition, the isentropic expansion theory of bare charge detonation products is used to explore the expansion characteristics of cased charge detonation products, and the expansion process of cased charge detonation products can be divided into three phases. The results show that the limiting expansion volume of detonation products with cased charge is smaller than that of bare charge due to the inhibiting effect of the casing. Taking into account the energy absorbed in the crushing of the casing, the shock wave produced by the explosion of the cased charge is equal to the shock wave produced by the explosion of a given amount of bare charge, and the corresponding formula is given. Then, based on the known performance parameters of each damage element, the arrival time of the damage element at the target structure is systematically analyzed, and the coupling of the damage element is divided into five phases according to the arrival time, and the range of damage effect of each coupling phase is analyzed in two cases. Finally, a numerical simulation based on Euler's method is performed, and the theoretical results agree well with the numerical simulation results.

High-energy two-electron transfer in ion-atom collisions

Two-electron transfer by fast heavy nuclei from heliumlike targets is studied. A detailed sequence of comprehensive computations is carried out in a large keV–MeV range of the projectile energies. This set is illustrated with total cross sections for double capture by alpha particles from helium atoms using several frequently applied four-body quantum-mechanical distorted wave models with the correct boundary conditions. The sensitivity of the obtained total cross sections is examined for different choices of the bound and continuum states. Especially at high energies, the influence of the compactness of the bound states is investigated by reference to the mechanism of the velocity matching kinematic double electron capture. Also considered is the dependence of these cross sections on the electronic screening of the projectile and the target nuclear charges in the bound and continuum states. The impact of this electronic shielding on total cross sections is assessed by reference to the corresponding bare nuclear charges in the bound and continuum states. Relative to all the available experimental data (100–6000 keV), the found striking model-dependence implies that two-electron transfer is sharply different from the associated one-electron transfer involving the same colliding particles.

New correlations for evaluating the equivalent bare charge mass for a cased charge

Munitions contain casings that consume explosive energy. The blast load (e.g., peak overpressure and maximum impulse) intensity generated by ammunition explosion will be lower than that generated by a bare charge with equal mass. To evaluate the blast load of a cased charge under different conditions, the equivalent bare mass needs to be calculated. However, the accuracy of existing correlations strongly depends on the empirical determination of relevant controlling parameters and lacks theoretical clarification. In this paper, new correlations are proposed based on a more rigorous theoretical derivation, considering both the mechanical behaviors of the casing’s material and the change of the polytropic exponent during the expansion process of the explosion products. The controlling parameters are attributed to the rupture radius ratio and the polytropic exponent of detonation products expansion to casing rupture state. The reasonability is validated by both comprehensive numerical simulations with dynamic mechanical constitutive model and theoretical derivations. The results calculated by the new correlation show better agreement with the experimental results than those calculated by previous correlations, and the results difference is explained in more consistency with the thermos-physical properties of the charge and mechanical behaviors of casing material. Furthermore, the correlation of the cased-to-bare impulse ratio is also theoretically improved, providing a more accurate theoretical basis for both the equivalent bare mass and impulse evaluation for a cased charge.

Influence of Ground Impedance on Explosive Shock Wave Test Accuracy

Different propagation media have different effects on explosion shock wave attenuation during the propagation process. Studying the attenuation effect of dielectric impedance on shock wave pressure is of great significance to accurately measure shock wave pressure and evaluate the ammunition damage power. This study analyzes the measured shock wave overpressure peak data of TNT bare charge (60 kg) on soil, sand soil, and concrete grounds. Dimensional analysis was used to establish the medium impedance expressed by material densityρ, burst center distancer, equivalent TNT quality ω, and impedance coefficient η. Based on this, the mapping relationship between the propagation medium impedance coefficientηand the shock wave overpressure peak value was established. The test data were analyzed, and the results showed that in the same explosive environment, different ground propagation media had different impedance effects on the shock wave pressure, which is specifically expressed as ηsoil>ηsandsoil>ηconcrete; the modified calculation model of shock wave pressure established using material impedance coefficient has a fitting accuracy of 93.39% to the measured data, which can well represent the attenuation law between different ground propagation media and shock wave overpressure peak. This provides a theoretical basis and method for obtaining shock wave pressure data in explosion field and verifying validity of the test data.

PH-Regulated Single and Double Charge Inversions on PEI-Coated Surfaces.

The pH-regulated charge inversions on polyethylenimine (PEI)-coated surfaces are indispensable to their applications in biomaterials and nanomaterials. Various PEI-coated surfaces, where single charge inversion happens, have been extensively investigated, while the surfaces where double charge inversion appears are less reported. Here, using a molecular theory, we systematically study the pH-regulated charge density of PEI-coated surfaces. The results suggest whether single or double charge inversion happens depends on PEI affinity to the surface and the bare surface charge density. The region of double charge inversion is much smaller than that of single charge inversion, revealing the reason why double charge inversion is less observed in experiments. Besides, the charge inversions are significantly influenced by the solution condition. The present work provides a useful guideline to the selection of the coated materials and the parameters of PEI solution in the design of PEI-coated surfaces aiming to promote their applications in multifunctional nanomaterials.

A Numerical Study on the Blast Wave Distribution and Propagation Characteristics of Cylindrical Explosive in Motion

In order to study the overpressure distribution law of a shock wave under the dynamic explosion of a cylindrical charge and the influence of the charge speed on the overpressure distribution law, a trinitrotoluene (TNT) cylindrical bare charge was selected. Additionally, a numerical simulation of a cylindrical charge explosion under different motion speeds was carried out using the AUTODYN finite element software. The results showed that during the static explosion of a cylindrical charge, the shock wave propagates outward in the form of an ellipsoid, whereas under the dynamic explosion, the shock wave overpressure field is an irregular ellipsoid, and the shock wave overpressure zone shifts to the velocity direction. With an increase in the charge velocity, the peak value of the shock wave overpressure increases gradually in the moving direction. The simulation data were analyzed, revealing that the calculation model of the dynamic explosion shock wave overpressure field of a cylindrical charge with a scaled distance of 1 m·kg−1/3 ≤ R ¯ ≤ 1.5 m kg−1/3 can provide a reference basis for the study of dynamic explosion shock waves.

Dynamic Response Prediction of RC Structural Components Subjected to Combined Blast and Fragment Impact

The paper presents a methodology for enumerating the dynamic response of one-way reinforced concrete (RC) structural elements subjected to combined blast and fragment loading, a scenario commonly associated with the detonation of cased explosive charges. The proposed methodology is motivated by the relatively few studies published in this area and the simplified design procedures that are currently used for addressing this problem. The formulated framework, in addition to the consideration of the blast and the fragment loading, also accounts for the damage incurred by the member due to the localized penetration caused by the impacting fragments. The fragment-induced damage is accounted for by considering a member having a reduced cross-sectional depth, i.e., a damaged member. Material nonlinearity and the strain rate–sensitive aspects of both concrete and steel are also considered. The dynamic structural response of the member was quantified by idealizing the member as an equivalent single-degree-of-freedom system. Finite-element (FE) simulations were conducted by the authors for assessing the efficacy of the adopted formulations. On the basis of the comparative assessment, the results of the FE simulations were found to match relatively well with the results of the proposed approach (relative difference being in the range of 8.95%–12.67%). Additionally, the peak displacements for the cased explosive charges were noted to increase by approximately 31%–123% compared to bare (uncased) explosive charges of similar charge weights. While this observation underlines the severity of cased explosive charges, it also qualitatively highlights the damaging propensity of the striking fragments, a component that generally is not exclusively considered for design purposes.

Solid Acid Hydrolysis for Isolation of Cellulose Nanocrystals and Chitin Nanocrystals – A mini review

Cellulose and chitin are two of the most abundant biopolymer on earth, have been attracted a lot of interest from many researchers, especially related to their nanoparticles form. Recently the method to extract them into nanoscale materials mostly by mineral or liquid acid hydrolysis, such as sulfuric and hydrochloric acid. Despite their high yield production, many disadvantages are produced by their use as a hydrolysis catalyst, such as low thermal stability and are difficult to be functionalized due to the presence of sulfate groups, tendency to be aggregated due to the bare surface charge density, the potential excessive degradation of cellulose; and large amounts of effluent will be produced due to the neutralization stage and corrosion hazards to the equipment and environment. To overcome the drawback of those acids, solid acid can be used to produce cellulose (CNC) and chitin nanocrystals (ChNC). Their ability to recrystallize and recycle makes them more environmentally friendly, furthermore, most of the acid can do esterification on the surface of cellulose and chitin. The purpose of this paper is to provide a critical review of recent progress related to solid acid hydrolysis since they have interesting characterization even some of their attribute is better than the conventional method.

Overcharging and Free Energy Barriers for Equally Charged Surfaces Immersed in Salt Solutions.

The stability of dispersions containing charged particles may obviously be regulated by salt. In some systems, the effective charge, as measured by the potential some small distance away from the particles, can have a sign opposite to the bare surface charge. If charge reversal takes place, there is typically a salt concentration regime within which colloidal stability increases with added salt. These experimental findings on dispersions have been corroborated by atomic force microscopy investigations, where an attraction is found at short separations. This attraction is stronger than expected from standard DLVO theory, and there has been considerable debate concerning its origin. In this work, we use simple coarse-grained models of these systems, where the bare surfaces carry a uniform charge density, and ion-specific adsorption is absent. Our hypothesis is that these experimental observations can be explained by such a simplistic pure Coulomb based model. Our approach entails grand canonical Metropolis Monte Carlo (MC) simulations as well as correlation-corrected Poisson-Boltzmann (cPB) calculations. In the former case, all ions have a common size, while the cPB utilizes a point-like model. We devote significant attention on apparent surface charge densities and interactions between large flat model surfaces immersed in either a 2:1 salt or a 3:1 salt. In contrast to most of the previous theoretical efforts in this area, we mainly focus on the weak long-ranged repulsion and its connection to an effective surface charge. We find a charge reversal and a concomitant development of a free energy barrier for both salts. The experimentally observed nonmonotonic dependence of colloidal stability on the salt concentration is reproduced using MC simulations as well as cPB calculations. A strong attraction is observed at short range for all investigated cases. We argue that in our model, all non-DLVO aspects can be traced to ion–ion correlations.

The influence of cations on the dipole moments of neighboring polar molecules

AbstractIn this article we show how the dipole moment of a single molecule in a cluster can be calculated and used for describing the polarization effect. Additionally, we review the accuracy of the calculation of the dipole moment of several simple protic and aprotic molecules. It is shown that the dipole moment of polar (water, methanol, formamide, acetone and acetonitrile) molecules in the neighborhood of a cation is increased primarily by polarization from the bare electrostatic charge of the cation, although the effective value of the latter is somewhat reduced by “back donation” of electrons from neighboring polar molecules. In other words, the classical picture may be viewed as if a point charge slightly smaller than the nominal charge of the cation would be placed at the cation site. It was found that the geometrical arrangement of the polar molecules in the first solvation shell is such that their mutual polarization reduces the dipole moments of individual molecules, so that in some cases they become smaller than the dipole moment of the free protic or aprotic molecule. We conjecture, for the first time, that this behavior, namely the about 10%–20% decrease of the dipole moment of water in the first shell of cations, with the cation itself removed, is essentially a manifestation of the Le Chatelier–Braun principle. We also remark that if the cation‐molecule bond order is too large then the calculated dipole moment for these complexes can be questionable, due to the questionable definition of a single molecule within the “supermolecule”‐like cluster.

Adsorption of Block-Polyelectrolytes on an Oppositely Charged Surface

Electrostatic interaction is widely considered to be the main driving force of the adsorption of polyelectrolytes (PEs) on an oppositely charged surface. Therefore, the alteration of charge distribution as a result of varying PE chain structures will directly affect the performance of the adsorption behaviors in the system at a certain monomer concentration. In this work, we studied the effects of chain structure (chain length, Nₘ) as well as sequence variables including charge fraction and blockiness on the adsorption behaviors of block-PEs on an oppositely charged planar surface in the salt-free system using PE-Poisson–Boltzmann equations. Due to the complicated competitions among the translational entropies of PEs and counterions, the conformational entropy of PEs, and the surface attractive interactions, we find that the adsorption amounts show rich behaviors. First, the adsorption amounts of charged ζc and neutral ζₙ monomers both show two-stage behaviors, that is, ζc and ζₙ drastically increase with Nₘ for short chains but moderately increase to an asymptotic value for relatively long chains. Second, the adsorption amounts of charged monomers show non-monotonic behaviors (increase first then decrease) with charge fraction. However, the adsorption amounts of neutral monomers monotonically decrease with charge fraction. Finally, when chain length and charge fraction are unchanged, the adsorption amounts of both neutral and charged monomers are independent of blockiness. Moreover, we find that overcharging can only appear when the bare surface charge density is low enough, while charge reversal and inversion can be observed in the entire range of the bare surface charge density with appropriate conditions. Additionally, our results indicate that the strength of charge reversal and inversion increases monotonically with chain length and charge fraction, while it changes non-monotonically with blockiness.

Modulation of Nanoparticle Diffusion by Surface Ligand Length and Charge: Analysis with Molecular Dynamics Simulations.

To help better interpret experimental measurement of nanoparticle size, it is important to understand how their diffusion depends on the physical and chemical features of surface ligands. In this study, explicit solvent molecular dynamics simulations are used to probe the effect of ligand charge and flexibility on the diffusion of small gold nanoparticles. The results suggest that despite a high bare charge (+18 e), cationic nanoparticles studied here have reduced diffusion constants compared to a hydrophobic gold nanoparticle by merely a modest amount. Increasing the ligand length by 10 CH2 units also has a limited impact on the diffusion constant. For the three particles studied here, the difference between estimated hydrodynamic radius and radius of gyration is on the order of one solvent layer (3-5 Å), confirming that the significant discrepancies found in the size of similar nanoparticles by recent transmission electron microscopy and dynamic light scattering measurements were due to aggregation under solution conditions. The limited impact of electrostatic friction on the diffusion of highly charged nanoparticles is found to be due to the strong anticorrelation between electrostatic and van der Waals forces between nanoparticle and environment, supporting the generality of recent observation for proteins by Matyushov and co-workers. Including the first shell of solvent molecules as part of the diffusing particle has a minor impact on the total force autocorrelation function but reduces the disparity in relaxation time between the total force and its electrostatic and van der Waals components.

Frequency stable dielectric constant with reduced dielectric loss of one-dimensional ZnO-ZnS heterostructures.

The synthesis of one-dimensional heterostructures having high dielectric constant and low dielectric loss has remained a great challenge. Until now, the dielectric performance of ZnO-ZnS heterostructures was scarcely investigated. In this work, large-scale ZnO-ZnS heterostructures were synthesized by employing the chemical vapor deposition method. High resolution transmission electron microscopy (HRTEM) confirms the formation of heterostructures. X-ray photoelectron spectroscopy (XPS) shows that S atoms fill up the oxygen vacancy (VO) in ZnO, leading to the suppression of charge carrier's movement from ZnO to ZnS; instead there is charge transfer from ZnS to ZnO. Conductivity mismatch between adjacent ZnO and ZnS materials leads to the accumulation of free charges at the interface of the heterostructure and can be considered as a capacitor-like structure. The electrical behaviors of the potential phases of ZnO, ZnS and the ZnO-ZnS heterostructure are well interpreted by a best fitted equivalent circuit model. Each heterostructure acts as a polarization node with a specific flip-flop frequency and all such nodes form continuous transmission of polarization, which jointly increase the dielectric energy-storage performance. The orientational polarization of the polarons and Zn2+-VO dipoles present at the heterostructure interface contributes to the frequency stable dielectric constant at ≥103 Hz. Our findings provide a systematic approach to tailor the electronic transport and dielectric properties at the interface of the heterostructure. We suggest that this approach can be extended for improving the energy harvesting, transformation and storage capabilities of the nanostructures for the development of high-performance energy-storage devices.

Calculation of information entropies for the 1s2 state of helium‐like ions

AbstractThis work presents analytical and numerical results for the position‐ and momentum‐space information entropies of the 1s2 state of helium‐like ions using different interaction potentials. The potentials that we used are the Yukawa potential and the exponential‐cosine‐screened Coulomb potential. The investigated studies allow us to relate the position‐space information with the momentum‐space information of Shannon and Fisher, as well as Shannon entropy power and the Fisher‐Shannon information product, through different famous relations. The calculation is performed using the one‐electron charge density of entangled two‐parameter wavefunction. On one hand, the results that are presented for 10 members in the helium isoelectronic sequence demonstrate with precision the effect of correlation on bare charge distributions. On the other hand, it leads to some very important results for both the correlated and uncorrelated values of the informatic entropies. Analytical formulas for the momentum‐space information entropies are given. The effect of the nuclear charge and the screening parameter on the information expressions has been studied for both potentials. Detailed computational and numerical values and characteristics of these information quantities, as a function of the screening parameter, are reported here for the first time. New inequality has been proposed with Fisher's total value to measure the correlation of two electrons.