Electron Density Values Research Articles

Gamma attenuation and radiation shielding performance of CaCu3B2Re2O12 (B[dbnd]Mn, Fe, Co, and Ni) perovskites

In order to identify the importance of perovskites in nuclear science, studies aimed at obtaining the radiation interaction quantities of perovskites are essential. This study computed and analyzed the gamma photon interaction parameters of CaCu3B2Re2O12 (BMn, Fe, Co, and Ni) perovskites to reveal their shielding potentials and comparative advantages against traditional shielding materials. Four samples of ferrimagnetic quaternary perovskites whose chemical structures are summarized as CaCu3B2Re2O12 (BMn (CCMRO1), Fe (CCMRO2), Co (CCMRO3), and Ni (CCMRO4)) were considered for their gamma interaction quantities. The values of mass attenuation coefficient (μρ) was calculated with XCOM and they were in the range of 0.0552 cm2/g–0.4162 cm2/g for CCMRO1, 0.0553 cm2/g–0.4165 cm2/g CCMRO2, 0.0552 cm2/g–0.4148 cm2/g for CCMRO3, and 0.0555 cm2/g–0.4163 cm2/g for CCMRO4. The values of effective atomic number and electron density was within the range 21.38–43.38 and 2.84 x 1023 electrons/g −5.62 x1023 electrons/g, respectively. The trend of the mass energy absorption coefficients of the perovskites was also found to be in the same order as the mass attenuation coefficient. CCMRO3 has the highest photon energy absorptive ability among the perovskites while CCMRO2 has the least capacity. Also, the gamma dose rates in15 mm thick of CCMRO1, CCMRO2, CCMRO3, and CCMRO4 for 1.25 MeV are about 1446 kR/h, 1449 kR/h, 1453 kR/h, and 1446 kR/h, respectively. Comparatively, the values of the exposure and energy absorption buildup factors were almost the same for the perovskites at the same energy and optical depth. The investigated perovskites had higher mass attenuation coefficients that standard shielding glasses. The perovskites can be used for shielding or any other radiation absorption roles in radiation science and technology, especially for photons at low energies.

A comprehensive study of radiation shielding parameters of chalcogens-rich quaternary alloys for nuclear waste management

The current study examines the impact of metal additives on the shielding characteristics of Se76Te20Sn2M2 (where M = Ge, In, Sb, and Pb). These glasses are useful as shielding materials against high-energy radiation, such as X-rays and ϒ-rays, because these glasses have better values of shielding parameters compared to other potential candidates in the race for nuclear safety applications. To this end, we have calculated various radiation-related protection parameters using an online application called Phy-X/PSD. Using this program, we have estimated a complete list of radiation shielding parameters. The impact of the fourth element M (M = Ge, In, Sb, and Pb) on these parameters is also discussed.The maximum mass attenuation coefficient (MAC) was recorded at a photon energy of 15 keV for the incorporation of lead. Half-value layer (HVL) values peaked at 6 MeV and it attained its maximum value for germanium. The highest and lowest values of the linear attenuation coefficients (LAC) were obtained for Se76Te20Sn2Pb2 and Se76Te20Sn2Ge2 alloys respectively. Notably, the Se76Te20Sn2Pb2 alloy exhibited the highest values of effective atomic number (Zeff), electron density (Neff), atomic cross-section (ACS), and electronic cross-section (ECS), indicating superior shielding performance. Conversely, energy absorption buildup factors (EABF) and exposure buildup factors (EBF) were highest for Se76Te20Sn2Ge2 alloy. Neutron attenuation was most effective in the Se76Te20Sn2In2 and Se76Te20Sn2Pb2 compositions. Overall, the incorporation of lead in the parent glass demonstrated superior shielding capability compared to the other compositions studied.

Electron Densities in H ii Regions from Observation of [N ii] 205 μm Fine Structure and Radio Recombination Lines

We employ observations of the 205 μm [N ii] fine structure (FS) line and radio recombination line (RRL) emission to derive the electron density in 10 well-known H ii regions. The combination of these two spectral lines (the RRL–FS line method) provides a sensitive probe of electron density in regions with n(e) ≥ 30 cm−3 without requiring knowledge of the size of the ionized region. By using H54α data from the Green Bank Telescope and 205 μm data from the SOFIA Airborne Observatory, we have almost identical 18″ beamwidths, removing a significant source of error for observations of H ii regions due to nonuniform density across the sources observed. The electron densities vary widely among the sources observed, from 2600 to 36,000 cm−3, with two low-density outliers at 94 and 520 cm−3. On average, these densities are a factor of 4 greater than the highest-resolution single-antenna data and a factor of almost 13 greater than the 182″ angular resolution single-antenna data having more sources in common. The total 1σ fractional uncertainties in n(e) are in the range 0.15–0.29. In the RRL–FS line method, the observationally determined quantity is proportional to ∫n 2(z)dz / ∫n(z)dz. For a Gaussian density distribution much more extended than its 1/e radius, this is equal to n0/2 , where n 0 is the peak electron density. The high values of electron density found are plausibly the result of the RRL–FS line technique sampling the peak of a centrally condensed density distribution.

Local Time Distribution and Activity Dependence of Extreme Electron Densities in the Auroral D‐Region as an Image of Energy‐Dependent Energetic Electron Precipitation

AbstractStudying the episodes with the most elevated electron density (Ne) values provides valuable information about spatial distribution and drivers of intense energetic electron (EE) precipitation, which has important space weather implications. By combining EISCAT‐Tromso UHF observations in different modes made in 2001–2021, we survey Ne occurrences and study statistical properties of EE precipitation, producing the highest 10% and 1% of Ne values at the altitudes between 100 and 75 km (corresponding to EE energies of ∼20–∼200 keV). We found that the highest Ne values occur in the nightside‐morning local time sector at the altitudes 90–100 km and in the morning‐noon sector at low altitudes (75–85 km). Although this bimodal pattern could partly be contributed by the suppressed Ne in the dark ionosphere, by analyzing measurements in the twilight conditions at all MLTs together with published patterns of EE precipitation, we argue that a dominance of pre‐noon maximum at low altitudes reflects the enhanced precipitation of >100 keV electrons in this local time sector. At all altitudes (especially below 90 km), the appearance of the highest Ne values favors enhanced auroral activity and shows a strong correlation with fast solar wind (V > 550 km/s) events. These properties mimic the well‐known driving characteristics of energetic electrons. From the correlation of Ne with integral magnetic activity indexes we found that the memory of preceding magnetic activity increases with decreasing altitude, reaching roughly one day at H = 75 km. We discuss the advantages of exploring Ne data at specific altitudes (compared to direct measurements of EE precipitation) to investigate statistically the effects of specific precipitated energy components and the evolution of EE energy spectra.

Exact Theory Applied to the Lithium Atom.

The free complement (FC) theory for solving the scaled Schrödinger equation (SSE) was applied to the Li atom for calculating the exact wave functions, the energies, and the various properties of the ground doublet S and excited P states. The SSE is equivalent to the Schrödinger equation (SE) but does not have the divergence difficulty of the variational equation of the SE. Because the Li atom is a three-electron system, the variational exact FC calculations for solving the SSE are possible using the function g = 1 - exp(-γr) as the "correct" scaling function of the SSE. The "reasonable" scaling function g = r was also used as comparative calculations. We performed variational calculations to the order eight of the FC theory and could obtain essentially exact solutions of the SSE or SE with the "correct" g function of the FC theory. We report here the values of the exact energy, spin density, electron density, and electron-nuclear and electron-electron cusp values of the doublet S and P states. They agreed very well with the experimental values and the best theoretical values presented by Drake and collaborators. This is a simple example that the exact theory gives the exact solutions.

Effects of electron density force to 1.0 and fill to 1.0 on VMAT treatment plans for lung SBRT.

The aim of this study is to determine the effect of forcing and filling the electron density (ED) to 1.0 of the planning target volume (PTV) overdose distribution in lung SBRT treatment leading to shortening patient treatment time and increasing patient comfort by reducing MU/fraction due to ED manipulation effect. In this study, 36 lung SBRT plans of 12 suitable patients who prescribed a total dose of 50Gy in five fractions were generated with Monaco v.5.10 TPS using the Monte Carlo (MC) algorithm and volumetric modulated arc therapy (VMAT) technique by PTV ED values forcing as well as filling to 1.0 and comparatively assessed. The first group of plans was created by using the patient's original ED, second and third groups of plans were reoptimized by forcing and filling the ED of PTV to 1.0, respectively, therefore acquiring a new dose distribution which lead to comparatively assessment the effects of changes in ED on PTV and OAR doses. Assessment of treatment plans revealed that mean MU/fx numbers were decreased by 76% and 75.25% between Groups 1 and 2, Groups 1 and 3, respectively. The number of segments was also reduced in Group 1 by up to 15% compared with Groups 2 and 3. Maximum HI and CI differences for PTV between Groups 1 and 2 were less than 1% and Groups 1 and 3 were 1.5% which indicates all 3 group plans were comparable in terms of dose distribution within PTV. Forcing and filling the ED of PTV to 1.0 strategy has provided reduced a number of segments and MU/fx without a significant change in PTV mean and maximum doses, thereby decreasing treatment time and patient discomfort during treatment. This process should be considered in line of a potential number of patients as well as prescribed dose and MU/fx numbers.

Parametric Analysis of Indium Gallium Arsenide Wafer-based Thin Body (5 nm) Double-gate MOSFETs for Hybrid RF Applications.

The electrical behavior of a high-performance Indium Gallium Arsenide (In- GaAs) wafer-based n-type Double-Gate (DG) MOSFET with a gate length (LG1= LG2) of 2 nm was analyzed. The relationship of channel length, gate length, top and bottom gate oxide layer thickness, a gate oxide material, and the rectangular wafer with upgraded structural characteristics and the parameters, such as switch current ratio (ION/IOFF) and transconductance (Gm) was analyzed for hybrid RF applications. This work was carried out at 300 K utilizing a Non-Equilibrium Green Function (NEGF) mechanism for the proposed DG MOSFET architecture with La2O3 (EOT=1 nm) as gate dielectric oxide and source-drain device length (LSD) of 45 nm. It resulted in a maximum drain current (IDmax) of 4.52 mA, where the drain-source voltage (VDS) varied between 0 V and 0.5 V at the fixed gate to source voltage (VGS) = 0.5 V. The ON current(ION), leakage current (IOFF), and (ION/IOFF) switching current ratios of 1.56 mA, 8.49Í10-6 μA, and 18.3Í107 μA were obtained when the gate to source voltage (VGS) varied between 0 and 0.5 V at fixed drain-source voltage (VDS)=0.5V. The simulated result showed the values of maximum current density (Jmax), one and twodimensional electron density (N1D and N2D), electron mobility (μn), transconductance (Gm), and Subthreshold Slope (SS) are 52.4 μA/m2, 3.6Í107 cm-1, 11.36Í1012 cm-2, 1417 cm2V-1S-1, 3140 μS/μm, and 178 mV/dec, respectively. The Fermi-Dirac statistics were employed to limit the charge distribution of holes and electrons at a semiconductor-insulator interface. The flat-band voltage (VFB) of - 0.45 V for the fixed threshold voltage greatly impacted the breakdown voltage. The results were obtained by applying carriers to the channels with the (001) axis perpendicular to the gate oxide. The sub-band energy profile and electron density were well implemented and derived using the Non-Equilibrium Green's Function (NEGF) formalism. Further, a few advantages of the proposed heterostructure-based DG MOSFET structure over the other structures were observed. This proposed patent design, with a reduction in the leakage current characteristics, is mainly suitable for advanced Silicon-based solid-state CMOS devices, Microelectronics, Nanotechnologies, and future-generation device applications.

Influence of Applied Discharge Voltage and Gas Flow Rate on Nickel Plasma Jet Parameters Diagnosed by Optical Emission Spectroscopic Technique

Abstract: In this work, we measure the plasma parameters by using an AC high-voltage power supply that generates a non-thermal plasma jet system at atmospheric pressure. A nickel (Ni) metal strip, with dimensions of 1.5 × 10 cm2, was connected to the anode electrode of the AC power supply. This nickel strip was immersed in a flask with a small amount of distilled water positioned below the plasma plume nozzle. Optical emission spectroscopy (OES) was used to diagnose the plasma system at different argon gas flow rates (1-5 L/min) and varying applied voltage values (11-15 kV). It is significant to know the processes accompanying plasma generation to measure their parameters which include the electron temperature (Te), electron number density (ne) of the plasma, Debye length (λD), and plasma frequency (fp). Our results showed an increase in the intensity of spectral lines with the increase in applied discharge voltage (11-15 kV). The maximum peak for ArI was observed at a wavelength of 811.531 nm, and the maximum peaks for nickel (Ni) were observed at wavelengths of 285.21 and 519.70 nm. Also, the results indicated a gradual increase in electron temperature (Te) and electron density (ne) values at the applied voltage of 0.403-0.468 eV. Likewise, the electron density (ne) was in the range of (11.486-13.851) × 1017 cm-3. Keywords: Atmospheric plasma jet, Nickel (Ni) plasma parameters, Electron temperature, Spectroscopic optical emission (OES).

Electron cyclotron current start-up using a retarding electric field in the QUEST spherical tokamak

Abstract The plasma current start-up experiment is conducted through electron cyclotron (EC) heating in the QUEST spherical tokamak. During the EC heating, the application of a toroidal electric field in the opposite direction to the plasma current effectively inhibits the growth of energetic electrons. Observations show rapid increases in plasma current and hard x-ray count immediately following the cancellation of the retarding electric field. When a compact tokamak configuration maintains equilibrium on the high field side, along with the retarding field, it leads to effective bulk electron heating. This heating achieved an electron temperature of T e ≈ 1 keV at electron density n e > 1.0 × 1018 m−3. Ray tracing of the EC wave verifies that more power absorption into plasma through a single-pass occurs around the second resonance layer with higher values of electron density and temperature.

Electron Density Distribution in H ii Regions in IC 10

We present the [O III] λ52 μm map of the dwarf galaxy IC 10 obtained with the Field-Imaging Far-Infrared Line Spectrometer on board the Stratospheric Observatory for Infrared Astronomy. We combine the [O III] λ52 μm map with Herschel and Spitzer observations to estimate the electron density distribution of the brightest H ii regions of IC 10. We find that the line ratio [O III] λ88 μm/[O III] λ52 μm gives electron density (n e) values (n e [O III]) that cover a broad range, while the n e values obtained using the line ratio [S III] λ33 μm/[S III] λ18 μm (n e [S III]) are all similar within the uncertainties. n e [O III] is similar to n e [S III] for the M1, M2, and A1 regions, and it is higher than n e [S III] for the two regions, A2 and M1b, which are the brightest in the 24 μm continuum emission. These results suggest that for these regions, the two ions, O++ and S++, trace two different ionized gas components and that the properties of the ionized gas component traced by the O++ ion are more sensitive to the local physical conditions. In fact, while the gas layer traced by [S III] does not keep track of the characteristics of the radiation field, the n e [O III] correlates with the star formation rate, the dust temperature, and the 24 μm. Therefore, n e [O III] is an indicator of the evolutionary stage of the H ii region and the radiation field, with higher n e [O III] found in younger star-forming regions and in more energetic environments.

Feasibility of dose calculation for treatment plans using electron density maps from a novel dual-layer detector spectral CT simulator

BackgroundConventional single-energy CT can only provide a raw estimation of electron density (ED) for dose calculation by developing a calibration curve that simply maps the HU values to ED values through their correlations. Spectral CT, also known as dual-energy CT (DECT) or multi-energy CT, can generate a series of quantitative maps, such as ED maps. Using spectral CT for radiotherapy simulations can directly acquire ED information without developing specific calibration curves. The purpose of this study is to assess the feasibility of utilizing electron density (ED) maps generated by a novel dual-layer detector spectral CT simulator for dose calculation in radiotherapy treatment plans.Methods30 patients from head&neck, chest, and pelvic treatment sites were selected retrospectively, and all of them underwent spectral CT simulation. Treatment plans based on conventional CT images were transplanted to ED maps with the same structure set, including planning target volume (PTV) and organs at risk (OARs), and the dose distributions were then recalculated. The differences in dose and volume histogram (DVH) parameters of the PTV and OARs between the two types of plans were analyzed and compared. Besides, gamma analysis between these plans was performed by using MEPHYSTO Navigator software.ResultsIn terms of PTV, the homogeneity index (HI), gradient index (GI), D2%, D98%, and Dmean showed no significant difference between conventional plans and ED plans. For OARs, statistically significant differences were observed in parotids D50%, brainstem in head&neck plans, spinal cord in chest plans and rectum D50% in pelvic plans, whereas the variance remained minor. For the rest, the DVH parameters exhibited no significant difference between conventional plans and ED plans. All of the mean gamma passing rates (GPRs) of gamma analysis were higher than 90%.ConclusionCompared to conventional treatment plans relying on CT images, plans utilizing ED maps demonstrated similar dosimetric quality. However, the latter approach enables direct utilization in dose calculation without the requirements of establishing and selecting a specific Hounsfield unit (HU) to ED calibration curve, providing an advantage in clinical applications.

Electron iso-density surfaces provide a thermodynamically consistent representation of atomic and molecular surfaces

The surface area of atoms and molecules plays a crucial role in shaping many physiochemical properties of materials. Despite its fundamental importance, precisely defining atomic and molecular surfaces has long been a puzzle. Among the available definitions, a straightforward and elegant approach by Bader describes a molecular surface as an iso-density surface beyond which the electron density drops below a certain cut-off. However, so far neither this theory nor a decisive value for the density cut-off have been amenable to experimental verification due to the limitations of conventional experimental methods. In the present study, we employ a state-of-the-art experimental method based on the recently developed concept of thermodynamically effective (TE) surfaces to tackle this longstanding problem. By studying a set of 104 molecules, a close to perfect agreement between quantum chemical evaluations of iso-density surfaces contoured at a cut-off density of 0.0016 a.u. and experimental results obtained via thermodynamic phase change data is demonstrated, with a mean unsigned percentage deviation of 1.6% and a correlation coefficient of 0.995. Accordingly, we suggest the iso-density surface contoured at an electron density value of 0.0016 a.u. as a representation of the surface of atoms and molecules.

A deep learning model employing Bi-LSTM architecture to predict Martian ionosphere electron density using data from the Mars Global Surveyor mission

Planetary scientists and space agencies are highly intrigued by the Martian ionosphere due to its significant impact on upcoming Mars missions. Given its potential influence on satellite communication and navigation systems, measuring the altitude distribution of electron density (ED) values in the Martian ionosphere becomes a vital parameter to consider. The parameter of electron density in the Martian ionosphere serves as a tool to represent and predict the impacts of severe space weather events and solar activity on the Martian ionosphere. This study presents the development of a Bi-directional Long Short-Term Memory (Bi-LSTM) model, a deep machine learning algorithm to predict the Mars ionospheric ED values. To train and evaluate the model’s performance, we employ data samples from the Mars Global Surveyor (MGS) mission. For the preparation of input variables in the Bi-LSTM model, approximately 5600 ED altitude distribution of electron density profiles logged by the MGS between the years 1998 to 2005, which corresponded to the major period of the 23rd solar cycle, are taken into consideration. The performance of the proposed model in predicting both quiet and disturbed times is evaluated using the Root Mean Square Error (RMSE) and Mean Absolute Error (MAE) metrics. The significant minimum values of MAE (0.56 × 109) and RMSE (0.67 × 109) for the quiet day considered and MAE (0.27 × 109) and RMSE (0.31 × 109) for the solar flare disturbed day considered indicate the fair performance of the Bi-LSTM based prediction model. This research’s findings are vital for upcoming Mars missions, as precise predictions of ED of Mars ionosphere are crucial for reliable navigation and communication systems.

Validation of the Elekta iBEAM Evo couchtop modeling in the Monaco treatment planning system

IntroductionRecently, carbon fiber (CF) has prevailed as the primary material used in radiotherapy couchtops. Modern couchtops incorporate the CF sandwich design, in which two thin CF plates sandwich an air-equivalent polymeric foam. Developments in radiotherapy necessitate irradiation from posterior angles through the couchtop. However, the presence of the couchtop needs proper modeling in the Treatment Planning System (TPS) due to attenuation; otherwise, the tumor dose is reduced. In the current study, an effort was made with the intent of finding the optimum electron density (ED) values for Elekta's iBEAM Evo couchtop components (CF and Foam Core (FC)) for its proper modeling in Monaco TPS. Also, the attenuation of the beam due to the couchtop's presence was investigated. Materials and MethodsA cylindrical phantom with an ionization chamber positioned at the isocenter was utilized for the measurements. The phantom was placed centrally on the iBEAM Evo couchtop and was irradiated with an Elekta Infinity linear accelerator's 6, 10, and 15 MV photon beams. The gantry angle was set at 0o and from 120o to 180o with an increment of 10o. The same procedure was designed and followed in Monaco TPS. Measured and calculated dose values were compared by calculating percentage deviation (PD). Attenuation has also been calculated using the measurements of the experimental setup and the Monaco calculations. ResultsThe values of ED that provided the optimum agreement between measured and Monaco-calculated dose values while minimizing PD were 0.55 g/cm3 for CF, and 0.1 g/cm3 for FC. The maximum values of PD for the beams of 6, 10, and 15 MV were -0.62%, +1,78%, and +2.35% , respectively, for a 5x5 cm2 field size. Furthermore, Monaco predicted attenuation from 1.83% to 6.26% (calculated values), while from the measurements, an attenuation from 1.44% to 5.75% (measured values) regarding the posterior angles was found. Thus, good agreement was verified between the TPS calculations and experimental measurements. ConclusionsElekta's iBEAM Evo couchtop modeling was successfully validated in Monaco TPS. The couchtop's presence alters the patient's dose regarding irradiation from the posterior angles. Due to the attenuation of the beam, proper incorporation, modeling, and validation of the couchtop are necessary to improve the radiotherapy outcome and ensure that each patient receives the optimal treatment.

CT-Filters and Radiation Therapy Planning Accuracy: Curve CT-to-ED Recalibration Necessary?

Relevance: This article examines the effect of the presence or absence of an ImAR filter on the calibration curve for converting X-ray tomography (CT) data to relative electron density (CT-to-ED) values for the abdominal region and head. On CT images this results in distortion of Hounsfield Units (HU) values. The latter, in turn, can lead to inaccuracies in the CT-to-ED calibration curve. Conclusions: If the filters are set up correctly and applied according to the planning system manufacturer's recommendations, changes in the CT-to-Ed curve should be negligible. CT-to-ED curves are an important tool for improving the accuracy and quality of radiation therapy for cancer

Characterization of Normal Bone in the Equine Distal Limb with Effective Atomic Number and Electron Density Determined with Single-Source Dual Energy and Detector-Based Spectral Computed Tomography.

Single-source dual energy (SSDECT) and detector-based spectral computed tomography (DBSCT) are emerging technologies allowing the interrogation of materials that have different attenuation properties at different energies. Both technologies enable the calculation of effective atomic number (EAN), an index to determine tissue composition, and electron density (ED), which is assumed to be associated with cellularity in tissues. In the present prospective observational study, EAN and ED values were determined for 16 zones in normal subchondral and trabecular bone of 37 equine cadaver limbs. Using both technologies, the following findings were obtained: 1. palmar/plantar EAN zone values in the fetlock increased significantly with increasing age of the horse; 2. all EAN and ED values were significantly lower in the trabecular bone than in the subchondral bone of all phalanges; 3. in the distal phalanx and navicular bone, most EAN and ED values were significantly lower compared to the proximal and middle phalanx; and 4. some EAN and ED values were significantly different between front and hind limbs. Several EAN and ED values significantly differed between SSDECT and DBSCT. The reported EAN and ED values in the subchondral and trabecular bone of the equine distal limb may serve as preliminary reference values and aid future evaluation and classification of diseases.

Electron plasma resonances detected by a mutual admittance probe in the equatorial ionosphere

A mutual impedance probe was developed at the Physical research Laboratory, Ahmedabad and flown on a Nike-Apache rocket launched from Thumba, near the magnetic equator in India near noon on 3 March 1973. The experimental details and the results obtained are presented in this communication. Electron density values obtained from Langmuir probe during the same flight are close to values obtained from impedance probe.

Two-dimensional III-nitrides: A comprehensive DFT and thermodynamics studies

We used DFT simulations for a comprehensive investigation of the stability, corrected electronic band gap, thermodynamic properties and bonding nature of the 2D III-nitrides. The geometry relaxation indicates that all the structures are stable, verified by phonon and molecular dynamics (MD) simulations. The phonon plot shows that all the vibrations are real and there is no imaginary vibration observed. The MD simulations at 500 K for the period of 1ps signify stable structures without any structural distortion. The AIM analysis demonstrates that the electron density, Laplacian and energy density values for X–N (X = B, Al, Ga and In) bonds are in the range of 0.10–0.185 au, 0.36–0.64 au and −0.029 to −0.16 au, which evidenced the partial ionic bonding nature of III-nitrides. The Hirshfeld density analysis shows that significant charge transfer occurred between the X and N atoms. The band gap study performed by HSE06, shows that the BN, AlN, GaN and InN have a band gap value of 5.65, 4.9, 3.45 and 2.0 eV, which are in good agreement with the experimental values compared to other reported theoretical results. This study would be helpful for scientists in the future exploration of 2D III-nitrides for energy, catalysis, optics applications.

Quantitative clustering and matching of conformers using average electron densities

This study presents a new approach of quantitatively clustering conformers of small molecules, such that conformers of the same group share similar electrostatic potential (ESP) maps. This helps expedite the drug design process as ESP maps guide the “key & lock” complementarity between a molecule and its receptor. The clustering is based on similarities in the average electron density (AED) of a group of interest within a molecule. AED values are computationally evaluated using the quantum theory of atoms in molecules (QTAIM). The AED tool was validated, separately, on 43 conformers of ibuprofen and 40 conformers of a tetrazole analogue of ibuprofen. The conformers were grouped based on their AED values using the K-means clustering method. It was found that conformers of the same group share similar ESP maps, with a remarkable accuracy exceeding 96%. In addition, using a drug design concept known as bioisosterism, it was found that the AED tool depicts similarities in the ESP maps of not only conformers of a single molecule, but also conformers of different molecules that share similar biological activities.

Solar Wind Density and Core Temperature Derived from the PSP Quasi-thermal Noise Measurements

Quasi-thermal noise (QTN) spectroscopy is a valuable method to deduce important parameters in space plasma, such as plasma density and temperature, especially when direct particle measurements are not available. The present study develops a new fitting method to fit the QTN spectra observed by the Parker Solar Probe (PSP) with a comprehensive theoretical QTN spectral model. By combining the steepest descent and Levenberg–Marquardt algorithms, the new method is more flexible with initial guess values but still yields reliable solar wind electron density and temperature values. The new method is applied to derive the solar wind density and core temperature from the QTN measurements during 10 encounters of PSP. The electron density and temperature values obtained vary with the radial distance from the Sun as n e ∝ r −2.12 and T e ∝ r −0.71, both of which are consistent with existing models and previous results.