Electrostatic Energy Research Articles

Minimum energy principles in electrostatics

Abstract We employ the principle of minimum energy of the electrostatic field to derive Laplace's equation for electric potential in charge-free space. We also apply the principle of minimum electrical potential energy of a system of discrete charges to explain the possibility of the existence of their stable equilibrium configuration on the surface of a conductor.

Self-assembly fabrication of SASN@GO composites with high electrostatic safety and thermal stability performances

ABSTRACT The high electrostatic discharge (ESD) sensitivity and mechanical sensitivity of silver acetylide-silver nitrate (SASN) seriously affects its application. For solving this problem, novel SASN@GO nanocomposites were successfully prepared by a self-assembly method. Thin sheet graphene oxide (GO) was coated on the surface of SASN, and prevented the agglomeration of SASN nanoparticles effectively. GO content in SASN@GO nanocomposites was controlled (0.5 ~ 1.5 wt%) to balance explosive performance and safety. Results reveal that SASN@(1%)GO exhibits the best thermal safety and desensitization, with thermal decomposition temperature, impact sensitivity (I s), friction sensitivity (F s) and electrostatic energy at 50% ignition probability (E 50) of 208.2°C, 1.96 J, 128 N and 0.64 mJ respectively, which are much better than that of SASN, indicating safety performances of SASN are improved through the introducetion of a small amount of GO. This work provides a strategy for reducing the explosion risk of SASN.

Neutron transfer in 7Li+205Tl system

Neutron transfer cross sections for 7Li+205Tl system were measured near Coulomb barrier energies using online γ\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\gamma $$\\end{document}-ray detection technique. One neutron stripping, two neutron stripping, and one neutron pickup cross sections have been extracted and are compared with the Coupled Reaction Channel (CRC) calculations. The systematics of one and two neutron stripping and pickup cross sections with a 7Li projectile on several targets show an approximate universal behaviour. A comparison of integrated neutron transfer cross sections with complete and incomplete fusion cross sections available with 7Li projectile is presented to understand the systematic behaviour. The neutron transfer along with cumulative sum of complete and incomplete fusion was found to explain the estimated reaction cross section in 7Li+205Tl system.

Synthesis, spectroscopic characterization, crystallographic studies, Hirshfeld surface analysis, DFT, and molecular docking studies of (4-phenylthiazol-2-yl)(thiophen-2-yl)methanone

In the present research article, we have synthesized a novel (4-phenylthiazol-2-yl)(thiophen-2-yl)methanone molecule. The structure of this compound was confirmed using 1H and 13C NMR spectroscopic techniques. Additionally, the crystal structure was determined through single crystal X-ray diffraction, revealing stabilization by various intra and intermolecular interactions, along with π⋅⋅⋅π interaction. These interactions lead to the formation of R_2^2(4) S(6) and S(5) synthons, which play a crucial role in enhancing the stability of the crystal structure. Moreover, the interactions were verified using Hershfield surface analysis and 2D fingerprint plot evaluations. Energy framework analysis was employed to determine the extent to which the interactions existed and the 3D arrangement of the packing economy within the crystal. The outcomes showed that dispersion energy is higher than repulsion and coulomb energies in the crystal structures' interaction energies and chemical pairs. The electronic properties, such as MEP and HOMO-LUMO energy levels have been investigated using DFT. A substantial HOMO-LUMO energy gap of 3.760 eV suggests that the synthesized molecule exhibits high kinetic stability. Also, molecular docking studies were conducted on the target protein (PDB ID: 3S7S) to explore the binding modes and interactions between the proteins and the ligand.

Development of Promising CDK5 Inhibitors Using Structure‐Based Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics Approach

AbstractCancer is highlighted as one of the deadliest diseases globally, with CDK5 identified as a key enzyme in cancer progression. Despite its potential as a therapeutic target, developing CDK5 inhibitors has been challenging. We used multicomplex‐based pharmacophore modeling on CDK5 complexes, identifying hydrophobic groups, hydrogen bond donors, and acceptors as crucial inhibition features. Validated models were used for the virtual screening of drug‐like natural product databases. Thereafter, the screened candidates were selected to study their binding pattern and binding efficiency in the enzyme. Four molecules were shortlisted and analyzed for electrostatic potential (ESP) energy maps. Molecular dynamic simulations and free energy calculations on the docked complexes revealed stable behavior for all, with three (CNP0299652, CNP0362830, and CNP0009633) showing higher Poisson Boltzmann surface area continuum solvation (MM‐PBSA) binding scores than the reference. These candidates demonstrated drug‐like characteristics, crucial amino acid interactions, favorable electron potentials in ESP plots, stable dynamicigher free energy, highlighting their potential as CDK5 inhibitors.

Structural analysis and theoretical studies of 2-(2-chlorobenzylidene) malononitrile (CS) “a riot controlling agent”

In solvent methanol, malononitrile and 2-chlorobenzaldehyde were stirred in the presence of base piperidine to synthesise the target chemical 2-(2-chlorobenzylidene) malononitrile (CS). The crystal structure of the target compound C10H5ClN2 has been elucidated through X-ray crystallographic analysis. It crystallises in the monoclinic crystal system within the P21 space group, containing four molecules per asymmetric unit. The unit cell dimensions are a = 3.8825(3) Å, b = 21.0202(18) Å, c = 21.3481(18) Å, and β = 95.096(4)°. The phenyl and malononitrile groups, which make up the molecular components, are each planar but slanted towards one another at a dihedral angle of 12.7° (4). Besides this, target molecule is also stabilized by hydrogen bonding, halogen bonding and π stacking interactions. Solid-state structure has been analysed through Hirshfeld surface analysis, including the evaluation of the different energy frameworks, indicating that the molecular sheets are primarily formed by hydrogen bonds and halogen bonds and the stabilization is dominated via the electrostatic energy contribution. Fingerprint plots were carried out to study the relative contribution of noncovalent interactions in the target compound CS. Further, the density functional theory calculations were employed using B3LYP hybrid functional with 6-311++G level basic set to optimize the structural coordinates in gas phase and in different solvents (chloroform, water, and methanol). The chemically active regions of the target compound were identified by the analysis of molecular electrostatic potential surface. Further, from PASS analysis and literature reports, molecular docking of title compounds was carried out with human transient receptor potential ankyrin 1 ion channel (hTRPA1) (PDB-ID 6PQO). ΔGb (docking energy) and inhibition constant was calculated to be −7.53 kcal/mol and 3.33 μM respectively, with the target ion channel.

Influence of fatty acid composition on contact angle and wear rate of Jatropha curcas and sunflower’s mixture by varying compositions mixture

United Nation Sustainable Development Goals make sustainability become common goals which drives into investments of innovative product and technology focusing on sustainability. Cutting oils are generally made from mineral oil and the renewable replacement is sought after and one of them are Jatropha curcas and sunflower oil or blend of them. Viscosity and adsorption will influence the properties of cutting oil. The study concern on the relationship between percentage of JCO in the mixture to anti-wear properties and contact angle measured using goniometer contact angle and pin-on-disk tribometer by varying percentage of Jatropha curcas oil in mixtures for 2.5 %, 5 %, 10 %, 20 %, and 30 %. Also, molecular simulation is conducted through molecular dynamic in search of dipole moment, electrostatic potential, polarizability and bond energy. The approach is employed to connect molecular interaction and non-linearity trending of experiment. The experiment shows contact angle and wear scar width and also wear rate become higher when percentage of Jatropha curcas oil is higher. The lowest contact angle is 26.9 deg. and the highest is 36.9 deg. of 2.5 % and 30 % Jatropha oil. The highest wear rate is 6.77e-7 and the lowest is 2.74e-7 of 2.5 % and 30 % Jatropha oil. The simulation gives supporting basis in the finding of experiment in which the viscosity is more prominent in governing wear rate than adsorption. Increases of Jatropha curcas percentages have inversely proportional to dipole moment, polarizability, electrostatic potential and bonding which explain why the fatty acids become more adhere to the fatty acid than to surface. The finding is restricted only for idealized conditions both of molecular structure and surface.

Screening of Cation Exchange Membranes for an Anthraquinone‐Ferrocyanide Flow Battery

AbstractThe disodium salt of 9,10‐anthraquinone‐2,7‐disulphonic acid (2,7‐AQDS) is an interesting platform for developing anthraquinone derivative negolytes for aqueous organic flow batteries. Recently, ammonium sulphate supporting electrolytes have been considered for improved stability and solubility. This work advances the 2,7‐AQDS/ferrocyanide flow battery with an ammonium sulphate supporting electrolyte (pH 5) by studying the suitability of six commercially available cation exchange membranes: E‐620, NR‐212, FS‐930, F‐1075‐PK, F‐1850 and N‐115. Cell cycling under galvanostatic regime plus potential hold was performed to determine coulombic efficiency, energy efficiency and accessible capacity for each membrane as well as capacity fade rate for three selected membranes under extended operation. Cell cycling under galvanostatic control only was carried out to observe transient membrane behavior alongside accessible capacity and apparent capacity fade rate. It was found that the capacity set by the limiting negolyte is consistent with 1.5 electrons per 2,7‐AQDS molecule and that energy efficiency shows a simple direct relationship to membrane thickness, with one exception. Meanwhile, four membranes displayed similar apparent capacity fade rates at this laboratory scale irrespective of their thickness, with capacity loss explained in terms of crossover. The best overall performance was attained by the thinnest membranes, E‐620 and NR‐212.

Analisis Potensi Daya Listrik PLTS Atap di Gedung K4 Universitas Negeri Surabaya

In order to utilize the potential of solar energy and support the government in its energy transition efforts and achieve Net Zero Emissions, it is necessary to utilize solar power plants more massively. One thing that can be done is the installation of solar panels on the roof of a building called Rooftop PLTS. This rooftop PLTS is designed on the roof of the K4 Unesa building with an ongrid system because lecture activities only exist from morning to evening. Research conducted to analyze the potential of electrical energy on the roof of the K4 building using OpenSolar software. From the simulation results, the roof of the K4 building can be designed to install 70 solar panels with the LR4-72HPH-450M type and 5 Goodwe GW5K-DT type inverters which can produce 35,478 kWh per year with a PLTS capacity of 31,500 Wp. From the shadow simulation results, it is found that the selected location is optimal because there are no shadows of other buildings, trees or shadows from the solar panels themselves. Then from the POA analysis, it is found that between April to September has a relatively large amount of generation while in February the lowest energy is generated.

Electron Temperatures in the Venusian Ionosphere From Parker Solar Probe Using Quasi‐Thermal Noise Spectroscopy

AbstractParker Solar Probe (PSP) uses Venus gravity assists (VGA) to achieve the closest orbits to the Sun by a spacecraft. During the third (VGA3) and fourth (VGA4) Venus gravity assists, the PSP entered the Venusian ionosphere. The core electrons could not be detected as they were below the SWEAP/SPAN electrostatic analyzer instrument energy threshold. However, there is another way to estimate the core temperature using quasi‐thermal noise (QTN) data measured by the PSP/FIELDS Radio Frequency Spectrometer instrument. QTN spectroscopy offers an effective tool for measuring electron temperature and density when the electrons are too cold for other instruments to measure, as is the case with VGA3 and VGA4. Low‐frequency plasma wave data from the closest approach during VGA3 and VGA4 was analyzed with the QTN spectroscopy technique to determine the density and first‐ever in‐situ thermal electron temperature of the Venusian ionosphere at solar minimum.

Immersed boundary method for dynamic simulation of polarizable colloids of arbitrary shape in explicit ion electrolytes.

We develop a computational method for modeling electrostatic interactions of arbitrarily shaped, polarizable objects on colloidal length scales, including colloids/nanoparticles, polymers, and surfactants, dispersed in explicit ion electrolytes and nonionic solvents. Our method computes the nonuniform polarization charge distribution induced in a colloidal particle by both externally applied electric fields and local electric fields arising from other charged objects in the dispersion. This leads to expressions for electrostatic energies, forces, and torques that enable efficient molecular dynamics and Brownian dynamics simulations of colloidal dispersions in electrolytes, which can be harnessed to accurately predict structural and transport properties. We describe an implementation in which colloidal particles are modeled as rigid composites of small spherical beads that tessellate the surface of the particle. The electrostatics calculations are accelerated using a spectrally accurate particle-mesh-Ewald technique implemented on a graphics processing unit and regularized such that the electrostatic calculations are well-defined even for overlapping bodies. We illustrate the effectiveness of this approach with a comprehensive set of calculations: the induced dipole moments and forces for individual, paired, and lattice configurations of spherical colloids in an electric field; the induced dipole moment and torque for anisotropic particles subjected to an electric field; the equilibrium ion distribution in the double layer surrounding charged colloids; the dynamics of charged colloids; and the behavior of ions in the double layer of a polarizable colloid under the influence of an electric field.

Investigation of the Electronic Structure in GaAs/AlxGa1‐xAs Quantum Dots with Four Electrons

AbstractIn this paper, a detailed analysis of the electronic structure of four‐electron quantum dots is performed with finite confinement potential by a modified variational optimization approach based mainly on the quantum genetic algorithm and the Hartree‐Fock‐Roothaan method. For the ground and higher excited configurations, our analysis covers a range of parameters like the average energies of ground and excited states, singlet and triplet state energies, orbital energies, and two‐electron Coulomb and exchange interaction energies. One‐electron kinetic energy, the Coulomb potential energy between electrons and impurity, the confinement potential energy for the electrons, and the probability of finding an electron inside or outside the quantum well are also studied. The results demonstrate that both spatial confinement and the height of the potential barrier have a pronounced effect on all energies in the strong and intermediate confinement regions, but this influence weakens significantly in large dot radii. The most substantial difference between singlet and triplet energies occurs in the 1s22s2p configurations, with this difference decreasing in higher configurations. Significant increases in the 1s and 2s orbital energies are observed at the dot radii where the 2p, 3d, and 4f electrons from the outermost orbit begin to penetrate the well.

Direct and Inverse Photoelectron Spectroscopy Evidence for a Revised Picture of Electronic States of Negative Polarons in n‐Doped C60

AbstractDetermining the electronic levels associated with polarons, the fundamental charge carriers in organic semiconductors, is key to understanding the charge transport properties of these materials. Recent findings challenge the traditional view of these electronic levels by highlighting the importance of intra‐molecular Coulomb interactions in polarons. Experimental evidence was previously presented for a revised model of the negative polaron in the case of the polymer semiconductor poly(NDI2OD‐T2); there, the addition of an excess electron was seen to lead to the emergence of a singly occupied state within the energy gap of the undoped material and an unoccupied state above the edge of the conduction states. Here, focus is on a small‐molecule semiconductor, C60, and spectral evidence is provided of a similar picture for the new states appearing upon polaron formation. Specifically, direct and inverse photoemission spectroscopy is used to investigate the density of states in C60 films n‐doped with two dimeric dopants. The Coulomb interaction energy (Hubbard U) of the C60 anion is experimentally determined to be ≈1.1 eV, a value that aligns closely with theoretical predictions.

Indefinitely flat rotation curves from Mpc sized charged cocoons

Abstract Weak lensing exhibits that rotation curves of isolated galaxies remain flat up to Mpc scale (Mistele et al, 2024). Recently we proposed that dark matter is a combination of electrostatic and vacuum energy in standard physics. In this theory, isolated galaxies may be embedded in ``charged cocoons'', spheres with $\pm 1/r^2$ charge density. The related circular rotation curves decay at the Mpc scale. The analytic solution is extended to the early Universe. A peak in the cosmic microwave background spectrum is expected at the arcsec scale. The induced nanometer size of the cocoons at the Big Bang makes the initial state inhomogeneous.

Unraveling Cordia myxa’s anti-malarial potential: integrative insights from network pharmacology, molecular modeling, and machine learning

Malaria is a potentially fatal infective illness caused due to parasites that belong to the Plasmodium genus, which are transferred to humans with the help of the stings of affected female Anopheles mosquitoes, and it persists as a serious public wellness problem worldwide. Cordia myxa is a medicinal plant that possesses various medicinal characteristics like antimicrobial, anti-inflammation, antioxidant, and antidiabetic activities, which makes it an important natural resource for the therapy of different maladies in traditional medicine. In this investigation, a certain network pharmacology method has been utilized to identify the potent active components, possible targets as well as signaling pathways present in C. myxa in relation to malaria therapy. The active compounds were submitted to molecular docking approaches to validate their successful activity against the potential targets. The study concluded that three constituents named cosmosiin, stigmastanol, robinetin, and quercetin were highly active and could regulate the expression of Interleukin 6 (IL6) and Cysteine-aspartic acid protease 3 (CASP3), which may act as a potential therapeutic target for malaria treatment. These analyses are validated by molecular dynamics simulation which reflects on the overall structural stability of the intermolecular conformation and interactions. These results can also be witnessed in simulation-based trajectories binding free energies, which concluded the significant role of electrostatic and van der Waals energies in total intermolecular interactions. Finally, we utilized machine learning to predict the anti-malarial activity of C. myxa compounds, comparing them with approved drugs. Using the Chemprop model and MAIP predictions, we assessed ten compounds, revealing their potential as lead anti-malarial agents. This study establishes a groundwork for comprehending the function of the anti-malaria action of C. myxa.

Optimizing energy density in dielectric elastomer generators: a reliability-dependent metric

Abstract Dielectric elastomer generators (DEGs) are soft transducers capable of converting mechanical energy into electrostatic energy. Increasing the mechanical stretch amplitude and the electric field imposed to the DEG leads to higher energy conversion at the cost of a reduced lifetime. Here, mechanical fatigue and electrical degradation were assessed on a silicone-based DEG, and the outcome was used to build an electro-mechanical reliability model. A novel metric, termed levelized energy density, has been introduced to carefully balance the conflicting objectives of high energy output and long-term reliability. Through a multi-dimensional anaylsis of this index, the optimal operating parameters (stretch amplitude and electric field) that maximize energy conversion can be derived. Energy densities reported in literature are generally obtained after pushing the DEG close to their intrinsic limits for a limited number of cycles. In our approach, more realistic values in the endurance domain are presented, which typically leads to a 9-fold decrease in energy density for a design life of 1 million cycles. This article not only addresses the challenge of optimizing DEG performance but also emphasizes the importance of considering realistic operational conditions to enhance reliability, ultimately contributing to the practical and sustainable deployment of these soft transducers in various applications.

Hydroelectric energy conversion of waste flows through hydroelectronic drag

Hydraulic energy is a key component of the global energy mix, yet there exists no practical way of harvesting it at small scales, from flows with low Reynolds number. This has triggered a search for alternative hydroelectric conversion methodologies, leading to unconventional proposals based on droplet triboelectricity, water evaporation, osmotic energy, or flow-induced ionic Coulomb drag. Yet, these approaches systematically rely on ions as intermediate charge carriers, limiting the achievable power density. Here, we predict that the kinetic energy of small-scale "waste" flows can be directly and efficiently converted into electricity thanks to the hydroelectronic drag effect, by which an ion-free liquid induces an electronic current in the solid wall along which it flows. This effect originates in the fluctuation-induced coupling between fluid motion and electron transport. We develop a nonequilibrium thermodynamic formalism to assess the efficiency of such hydroelectric energy conversion, dubbed hydronic energy. We find that hydronic energy conversion is analogous to thermoelectricity, with the efficiency being controlled by a dimensionless figure of merit. However, in contrast to its thermoelectric analogue, this figure of merit combines independently tunable parameters of the solid and the liquid, and can thus significantly exceed unity. Our findings suggest strategies for blue energy harvesting without electrochemistry, and for waste flow mitigation in membrane-based filtration processes.

Electric potential energy optimized 3D radial sampling trajectories for MRI

A novel method for creating “golden” 3D center-out radial MRI sampling trajectories was developed and analyzed. This method, called ELECTRO (ELECTRic potential energy Optimized), uses repulsive forces to minimize electric potential energy. An objective function \\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\:G\\left(S\\right)$$\\end{document}, the electric potential energies of all subsets of consecutive readouts in a 3D radial trajectory, and its reduced form were minimized using a multi-stage optimization strategy. A metric called normalized mean nearest neighbor angular distance (NMNA) was proposed for describing distributions of points on a sphere. ELECTRO and other relevant golden trajectories were compared in silico using NMNA and point spread function analysis. Consecutive readouts from an ELECTRO trajectory were well spread out, with consistent NMNA values across sphere sizes (σNMNA = 0.005) and between regions on the sphere (NMNA ≈ 1.49). Conversely, the supergolden trajectory had poor consistency in NMNA values (σNMNA = 0.090) and clustering (NMNA = 1.28 at the pole with 40,000 readouts) that lead to artifact in the point spread function. Multi-stage optimization was faster than single-stage and obtained lower values of \\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\:G\\left(S\\right)$$\\end{document} (e.g., 0.87 vs. 0.91, for a sphere size of 40). In conclusion, ELECTRO trajectories are more golden than other 3D center-out radial trajectories, making them a suitable candidate for dynamic 3D MR imaging.

Molecular docking, synthesis and preliminary evaluation of hybrid molecules of benzothiazole cross-linked with hydroxamic acid by certain linkers as HDAC inhibitors

Background Molecular hybridization in drug design is proved to be very successful approach to provide new chemical entities with potential activities and desirable physicochemical properties. Histone deacetylases (HDACs) are involved in controlling the behavior and acetylation of histone and non-histone proteins and their inhibition causes block of cell growth, differentiation, changes in gene expression, and death. Consequently, HDAC inhibitors may lead to anticytotoxic activity. An approach of synthesizing hybrid molecules of benzothiazole cross-linked with hydroxamic acid via an amino acid or aminoalkanoic acid was considered. This approach is expected to optimize the anticytotoxic activity of the proposed compounds. Methods Hybrid molecules of benzothiazole cross-linked with hydroxamic acid (2A-E) were synthesized and their chemical structures were confirmed by spectral analyses (FT-IR, 1H-NMR and 13C-NMR). These were subjected to molecular docking on HDAC8 (PDB ID: 1T69). Computational methods were employed using the SwissADME server to predict the ADME parameters and other physicochemical properties. The cytotoxicity evaluation was performed using MTT colorimetric assay. Results Hybrids (2A-E) recorded lower ΔG (-6.322 to - 9.46) than Vorinostat (SAHA, -5.375). ΔG is an affinity scoring function (kcal/mol) and is employed to rank the candidate poses as the sum of the electrostatic and Van der Waals energies. Benzothiazole cross-linked with hydroxamic acid by a p-aminobenzoic acid (2E) has recorded the lowest docking score of -9.460 and this may refer to the possibility of high inhibitory activity. The hybrids showed no violation from Lipinski’s rule and complied with parameters with low possible passive oral absorption and no penetration into BBB. Hybrid molecules of benzothiazole recorded very interesting results, particularly, 2D and 2E which showed significant and remarkable activity. Conclusions Hybrid molecules of benzothiazole cross-linked with hydroxamic acid recorded very interesting results, particularly, compounds 2D and 2E which showed significant and remarkable activity on lung cancer cell line type A549.

SO3NH3 crystal growth in (CH3)3SBr solution

SO3NH3 (Sulfamic acid, or SA) is known for its excellent piezoelectric and optical properties, making it valuable for various optical applications. However, it usually takes weeks to months to grow the SA single crystals with centimeter-scale size by traditional growth method from solution. In this study, we use (CH3)3SBr (Me3SBr) as an additive to enhance the growth rate of SA single crystals, and the growth time was reduced to just 48 h. The mechanism of accelerated crystallization process is attributed to the variations of electrostatic potential and binding energy on SA crystal modified by the additive. In addition, structural analysis and basic characterization on the newly grown SA are performed, and first-principles calculations provide insights into the energy band structure and phonon spectrum.