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Keywords = discrete energy spectra

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13 pages, 11388 KiB  
Article
Solar Spectrum Simulation Algorithms Considering AM0G and AM1.5G
by Junjie Yang, Guoyu Zhang, Bin Zhao, Dongpeng Yang, Ke Zhang, Yu Zhang, Jian Zhang, Zhengwei Ren, Jingrui Sun, Lu Wang, Xiaoxu Mo, Taiyang Ren, Dianwu Ren, Zeng Peng, Songzhou Yang and Jiabo Lv
Sensors 2025, 25(5), 1406; https://doi.org/10.3390/s25051406 - 25 Feb 2025
Cited by 1 | Viewed by 970
Abstract
LED solar simulators currently face limitations in their spectral simulation capabilities, especially in terms of accurately incorporating AM0G and AM1.5G solar spectra. To this end, this study introduced a framework for an LED solar spectrum simulation algorithm that considers both AM0G and AM1.5G. [...] Read more.
LED solar simulators currently face limitations in their spectral simulation capabilities, especially in terms of accurately incorporating AM0G and AM1.5G solar spectra. To this end, this study introduced a framework for an LED solar spectrum simulation algorithm that considers both AM0G and AM1.5G. This study examined the principle of solar spectrum discretization and reconstruction, established a foundation for analyzing the quality of solar spectrum reconstruction, and developed a non-dominated sorting genetic algorithm II (NSGA-II)-assisted long short-term memory (LSTM)-based solar spectrum simulation strategy. This strategy integrates a multi-objective genetic algorithm to generate training datasets and a neural network for solar spectrum simulation. A dataset generation method using the NSGA-II algorithm was implemented, which leveraged the 6500 K standard blackbody spectral curve, the spectral curve offset coefficients, and the spectral distributions of various narrowband LEDs. An LSTM-based neural network for solar spectrum simulation was developed, with the RMSE serving as the evaluation function. The analysis and selection of 29 narrowband LEDs produced 5000 solar spectrum simulation training datasets. The trained LSTM model achieved spectral matching accuracies within ±10.5% and ±9.3% for AM0G and AM1.5G, respectively, meeting the A+ level simulation standard for solar spectrum reconstruction considering AM0G and AM1.5G. These findings provide a theoretical foundation and technical advancements for high-precision solar spectrum reconstruction, which has practical implications for improving the efficiency and accuracy of solar energy systems, as well as supporting further research on solar spectrum utilization, and is expected to influence the development of more efficient solar simulators. Full article
(This article belongs to the Section Optical Sensors)
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23 pages, 909 KiB  
Article
Extending the QMM Framework to the Strong and Weak Interactions
by Florian Neukart, Eike Marx and Valerii Vinokur
Entropy 2025, 27(2), 153; https://doi.org/10.3390/e27020153 - 2 Feb 2025
Cited by 1 | Viewed by 1092
Abstract
We extend the Quantum Memory Matrix (QMM) framework, originally developed to reconcile quantum mechanics and general relativity by treating space–time as a dynamic information reservoir, to incorporate the full suite of Standard Model gauge interactions. In this discretized, Planck-scale formulation, each space–time cell [...] Read more.
We extend the Quantum Memory Matrix (QMM) framework, originally developed to reconcile quantum mechanics and general relativity by treating space–time as a dynamic information reservoir, to incorporate the full suite of Standard Model gauge interactions. In this discretized, Planck-scale formulation, each space–time cell possesses a finite-dimensional Hilbert space that acts as a local memory, or quantum imprint, for matter and gauge field configurations. We focus on embedding non-Abelian SU(3)c (quantum chromodynamics) and SU(2)L × U(1)Y (electroweak interactions) into QMM by constructing gauge-invariant imprint operators for quarks, gluons, electroweak bosons, and the Higgs mechanism. This unified approach naturally enforces unitarity by allowing black hole horizons, or any high-curvature region, to store and later retrieve quantum information about color and electroweak charges, thereby preserving subtle non-thermal correlations in evaporation processes. Moreover, the discretized nature of QMM imposes a Planck-scale cutoff, potentially taming UV divergences and modifying running couplings at trans-Planckian energies. We outline major challenges, such as the precise formulation of non-Abelian imprint operators and the integration of QMM with loop quantum gravity, as well as possible observational strategies—ranging from rare decay channels to primordial black hole evaporation spectra—that could provide indirect probes of this discrete, memory-based view of quantum gravity and the Standard Model. Full article
(This article belongs to the Section Astrophysics, Cosmology, and Black Holes)
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19 pages, 5543 KiB  
Article
Temperature Areas of Local Inelasticity in Polyoxymethylene
by Viktor A. Lomovskoy, Svetlana A. Shatokhina, Raisa A. Alekhina and Nadezhda Yu. Lomovskaya
Polymers 2024, 16(24), 3582; https://doi.org/10.3390/polym16243582 - 21 Dec 2024
Viewed by 670
Abstract
The spectra of internal friction and temperature dependencies of the frequency of a free-damped oscillation process excited in the specimens of an amorphous–crystalline copolymer of polyoxymethylene with the co-monomer trioxane (POM-C) with a degree of crystallinity ~60% in the temperature range from −150 [...] Read more.
The spectra of internal friction and temperature dependencies of the frequency of a free-damped oscillation process excited in the specimens of an amorphous–crystalline copolymer of polyoxymethylene with the co-monomer trioxane (POM-C) with a degree of crystallinity ~60% in the temperature range from −150 °C to +170 °C has been studied. It has been established that the spectra of internal friction show five local dissipative processes of varying intensity, manifested in different temperature ranges of the spectrum. An anomalous decrease in the frequency of the oscillatory process was detected in the temperature ranges where the most intense dissipative losses appear on the spectrum of internal friction. Based on phenomenological model representations of a standard linear solid, the physical–mechanical (shear modulus defect, temperature position of local regions of inelasticity) and physical–chemical (activation energy, discrete relaxation time, intensities of detected dissipative processes) characteristics of each local dissipative process were calculated. It was found that the intensities of dissipative processes remain virtually unchanged for both annealed and non-annealed samples. The maximum variation in the shear modulus defect is 0.06%. Additionally, according to computational data, small changes are also characteristic of the following parameters: the activation energy varies from 0.5 to 1.4 kJ/mol and the relaxation time changes from 0.002 to 0.007 s, depending on the presence or absence of annealing. As a result of annealing, there is a significant increase in the relaxation microinheterogenity of the polymer system across the entire temperature range (250% for the low-temperature region and 115% for the high-temperature region). Full article
(This article belongs to the Section Polymer Analysis and Characterization)
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18 pages, 4972 KiB  
Article
The Dynamic Soil–Foundation–Structure Interaction Problem in the Time Domain Using a Discrete Element Model
by Gülçin Tekin and Soner Gencer
Appl. Sci. 2024, 14(23), 10994; https://doi.org/10.3390/app142310994 - 26 Nov 2024
Viewed by 894
Abstract
This study investigates the influence of the soil–structure interaction (SSI) on the seismic performance of structures, focusing on the effects of foundation size, soil type, and superstructure height. While the importance of SSI is well recognized, its impact on structural behavior under seismic [...] Read more.
This study investigates the influence of the soil–structure interaction (SSI) on the seismic performance of structures, focusing on the effects of foundation size, soil type, and superstructure height. While the importance of SSI is well recognized, its impact on structural behavior under seismic loads remains uncertain, particularly in terms of whether it reduces or amplifies structural demands. A simplified dynamic model, incorporating both the mechanical behavior of the soil and structural responses, is developed and validated to analyze these effects. Using a discrete element approach and the 1940 El Centro earthquake for validation, the study quantitatively compares the response of soil-interacting structures to those with fixed bases. The numerical results show that larger foundation blocks (20 m × 20 m and 30 m × 30 m) increase the seismic response values across all soil types, causing the structure to behave more like a fixed-base system. In contrast, reducing the foundation size to 10 m × 10 m increases the flexibility of structures, particularly buildings built on soft soils, which affects the displacement and acceleration response spectra. Softer soils also increase natural vibration periods and extend the plateau region in regard to spectral acceleration. This study further finds that foundation thickness has a minimal impact on spectral displacement, but structures on soft soils show more than a 15% reduction in spectral displacement (SD) compared to those on hard soils, indicating a dampening effect. Additionally, increasing the building height from 7 to 21 m results in a more than 20% decrease in SD for superstructures with natural vibration periods exceeding 2.4 s, while taller buildings with longer natural vibration periods exhibit opposite trends. Structures built on soft soils experience larger foundation-level displacements, absorbing more seismic energy and reducing earthquake accelerations, which mitigates structural damage. These results highlight the importance of considering SSI effects in seismic design scenarios to achieve more accurate performance predictions. Full article
(This article belongs to the Section Civil Engineering)
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15 pages, 823 KiB  
Article
Acoustic Drift: Generating Helicity and Transferring Energy
by Andrey Morgulis
Axioms 2024, 13(11), 767; https://doi.org/10.3390/axioms13110767 - 4 Nov 2024
Viewed by 879
Abstract
This article studies the general properties of the Stokes drift field. This name is commonly used for the correction added to the mean Eulerian velocity for describing the averaged transport of the material particles by the oscillating fluid flows. Stokes drift is widely [...] Read more.
This article studies the general properties of the Stokes drift field. This name is commonly used for the correction added to the mean Eulerian velocity for describing the averaged transport of the material particles by the oscillating fluid flows. Stokes drift is widely known mainly in connection with another feature of oscillating flows known as steady streaming, which has been and remains the focus of a multitude of studies. However, almost nothing is known about Stokes drift in general, e.g., about its energy or helicity (Hopf’s invariant). We address these quantities for acoustic drift driven by simple sound waves with finite discrete Fourier spectra. The results discover that the mean drift energy is partly localized on a certain resonant set, which we have described explicitly. Moreover, the mean drift helicity turns out to be completely localized on the same set. We also present several simple examples to discover the effect of the power spectrum and positioning of the spectral atoms. It is revealed that tuning them can drastically change both resonant and non-resonant energies, zero the helicity, or even increase it unboundedly. Full article
(This article belongs to the Special Issue Fluid Dynamics: Mathematics and Numerical Experiment)
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17 pages, 8206 KiB  
Article
A Multi-Approach Analysis for Monitoring Wave Energy Driven by Coastal Extremes
by Reine Matar, Nizar Abcha, Iskander Abroug, Nicolas Lecoq and Emma-Imen Turki
Water 2024, 16(8), 1145; https://doi.org/10.3390/w16081145 - 18 Apr 2024
Cited by 2 | Viewed by 2457
Abstract
This research investigates the behavior and frequency evolution of extreme waves in coastal areas through a combination of physical modeling, spectral analysis, and artificial intelligence (AI) techniques. Laboratory experiments were conducted in a wave flume, deploying various wave spectra, including JONSWAP (γ = [...] Read more.
This research investigates the behavior and frequency evolution of extreme waves in coastal areas through a combination of physical modeling, spectral analysis, and artificial intelligence (AI) techniques. Laboratory experiments were conducted in a wave flume, deploying various wave spectra, including JONSWAP (γ = 7), JONSWAP (γ = 3.3), and Pierson–Moskowitz, using the dispersive focusing technique, covering a broad range of wave amplitudes. Wave characteristics were monitored using fifty-one gauges at distances between 4 m and 14 m from the wave generator, employing power spectral density (PSD) analysis to investigate wave energy subtleties. A spectral approach of discrete wavelets identified frequency components. The energy of the dominant frequency components, d5 and d4, representing the peak frequency (fp = 0.75 Hz) and its first harmonic (2fp = 1.5 Hz), respectively, exhibited a significant decrease in energy, while others increased, revealing potential correlations with zones of higher energy dissipation. This study underscores the repeatable and precise nature of results, demonstrating the Multilayer Perceptron (MLP) machine learning algorithm’s accuracy in predicting the energy of frequency components. The finding emphasizes the importance of a multi-approach analysis for effectively monitoring energy in extreme coastal waves. Full article
(This article belongs to the Special Issue Hydrodynamics and Sediment Transport in the Coastal Zone)
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13 pages, 5946 KiB  
Article
Using Discrete Element Method to Analyse the Drop Ball Test
by Ngonidzashe Chimwani, Murray Mulenga Bwalya and Oliver Shwarzkopf Samukute
Minerals 2024, 14(3), 220; https://doi.org/10.3390/min14030220 - 21 Feb 2024
Cited by 1 | Viewed by 2102
Abstract
The drop ball test (DBT) is a common quality control procedure used in many grinding media manufacturing units to evaluate the quality of manufactured balls. Whilst DBTs have provided reasonable data over many years, the quantitative comparison of the energy that the balls [...] Read more.
The drop ball test (DBT) is a common quality control procedure used in many grinding media manufacturing units to evaluate the quality of manufactured balls. Whilst DBTs have provided reasonable data over many years, the quantitative comparison of the energy that the balls are subjected to during the DBT and in high-impact loading environments such as semi-autogenous grinding (SAG) mills remains a grey area. To that end, DBT experiments were conducted, and the discrete element method (DEM) was used to assess the grinding media collision behaviour and the extent of ball impact loading to determine the impact energy spectra of the ball collisions. The impact energy spectra data obtained were used to quantify the energy that the grinding balls are exposed to in the DBT environment. The results showed that larger balls were exposed to relatively higher energy levels and had a higher probability of fracture than smaller balls. Furthermore, early ball breakage in a grinding environment is mostly attributed to the existence of imperfections or pre-existing defaults within the ball, whilst continuous wear is a gradual consequence that deplete balls in the mill. Full article
(This article belongs to the Special Issue Comminution and Comminution Circuits Optimisation, Volume II)
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36 pages, 14664 KiB  
Article
Scale-Up Investigation of a Pilot and Industrial Scale Semi-Autogenous Mill Using a Particle Scale Model
by Paul W. Cleary, Matt D. Sinnott and Rob D. Morrison
Minerals 2023, 13(12), 1490; https://doi.org/10.3390/min13121490 - 28 Nov 2023
Cited by 3 | Viewed by 2433
Abstract
A particle scale model based on a full two-way coupling of the Discrete Element Method (DEM) and Smoothed Particle Hydrodynamics (SPHs) methods is applied to SAG mills. Motion and collisions of resolved coarser particles within an SAG mill are performed by the DEM [...] Read more.
A particle scale model based on a full two-way coupling of the Discrete Element Method (DEM) and Smoothed Particle Hydrodynamics (SPHs) methods is applied to SAG mills. Motion and collisions of resolved coarser particles within an SAG mill are performed by the DEM component. Fine particles in the feed combine with the water to form a slurry, which is represented by the SPH component of the model. Slurry rheology is controlled by solid loading and fine particle size distribution for each volume of slurry. Transport, dispersion, and grinding of the slurry phase particle size distribution are predicted by solving additional coupled advection–diffusion equations in the SPH component of the model. Grinding of the finer particles in the slurry due to collisions and shear of the coarser particles (rocks and grinding media) is achieved via the inclusion of population balance terms in these equations for each SPH particle. This allows prediction of the transport of both coarser and finer material within the grinding and pulp chambers of an SAG mill, including the discharge performance of the mill. This particle-scale model is used to investigate the relative performance (throughput, product size distribution, resident particle size distribution, net power draw, wear) for an SAG mill at a pilot scale and a 36 ft industrial scale. The 36′ SAG mill considered is a geometrically scaled-up version of the 1.8 m Hardinge pilot scale mill but with a longer belly length, reflecting current SAG mill design preferences. The belly lifters are scaled to a lesser degree with a larger number of lifters used (but still many fewer liners than would typically be used in a large SAG mill based on conventional liner selection rules). The model shows that despite reasonable qualitative similarities, many aspects of the charge structure, slurry transport, coarse particle and slurry discharge through the grates, and the collision energy spectra vary in important ways. This demonstrates that a near purely geometric scale-up of an SAG mill is not sufficient to produce a comparable performance at the two physical mill scales. Full article
(This article belongs to the Section Mineral Processing and Extractive Metallurgy)
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13 pages, 2824 KiB  
Article
Abiraterone Acetate Complexes with Biometals: Synthesis, Characterization in Solid and Solution, and the Nature of Chemical Bonding
by Petr Buikin, Anna Vologzhanina, Roman Novikov, Pavel Dorovatovskii and Alexander Korlyukov
Pharmaceutics 2023, 15(9), 2180; https://doi.org/10.3390/pharmaceutics15092180 - 23 Aug 2023
Cited by 2 | Viewed by 2146
Abstract
Abiraterone acetate (AbirAc) is the most used steroidal therapeutic agent for treatment of prostate cancer. The mainly hydrophobic molecular surface of AbirAc results in its poor solubility and plays an important role for retention of abiraterone in the cavity of the receptor formed [...] Read more.
Abiraterone acetate (AbirAc) is the most used steroidal therapeutic agent for treatment of prostate cancer. The mainly hydrophobic molecular surface of AbirAc results in its poor solubility and plays an important role for retention of abiraterone in the cavity of the receptor formed by peptide chains and heme fragments. In order to evaluate the hydrolytic stability of AbirAc, to modify its solubility by formation of new solid forms and to model bonding of this medication with the heme, a series of d-metal complexes with AbirAc was obtained. AbirAc remains stable in water, acetonitrile, tetrahydrofuran, and ethanol, and readily interacts with dications as a terminal ligand to create discrete complexes, including [FePC(AbirAc)2] and [ZnTPP(AbirAc)] (H2PC = phthalocyanine and H2TPP = 5,10,15,20-tetraphenylporphyrine) models for ligand–receptor bonding. In reactions with silver(I) nitrate, AbirAc acts as a bridge ligand. Energies of chemical bonding between AbirAc and these cations vary from 97 to 235 kJ mol−1 and exceed those between metal atoms and water molecules. This can be indicative of the ability of abiraterone to replace solvent molecules in the coordination sphere of biometals in living cells, although the model [ZnTPP] complex remains stable in CDCl3, CD2Cl2, and 1,1,2,2-tetrachloroethane-d2 solvents and decomposes in polar dimethylsulfoxide-d6 and methanol-d4 solvents, as follows from the 1H DOSY spectra. Dynamics of its behavior in 1,1,2,2-tetrachloroethane-d2 were studied by ROESY and NMR spectra. Full article
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12 pages, 3001 KiB  
Article
The Upcoming GAMMA-400 Experiment
by Sergey I. Suchkov, Irina V. Arkhangelskaja, Andrey I. Arkhangelskiy, Aleksey V. Bakaldin, Irina V. Chernysheva, Arkady M. Galper, Oleg D. Dalkarov, Andrey E. Egorov, Maxim D. Kheymits, Mikhail G. Korotkov, Aleksey A. Leonov, Svetlana A. Leonova, Alexandr G. Malinin, Vladimir V. Mikhailov, Pavel Yu Minaev, Nikolay Yu. Pappe, Mikhail V. Razumeyko, Nikolay P. Topchiev and Yuri T. Yurkin
Universe 2023, 9(8), 369; https://doi.org/10.3390/universe9080369 - 14 Aug 2023
Cited by 1 | Viewed by 1562
Abstract
The upcoming GAMMA-400 experiment will be implemented aboard the Russian astrophysical space observatory, which will be operating in a highly elliptical orbit over a period of 7 years to provide new data on gamma-ray emissions and cosmic-ray electron + positron fluxes, mainly from [...] Read more.
The upcoming GAMMA-400 experiment will be implemented aboard the Russian astrophysical space observatory, which will be operating in a highly elliptical orbit over a period of 7 years to provide new data on gamma-ray emissions and cosmic-ray electron + positron fluxes, mainly from the galactic plane, the Galactic Center, and the Sun. The main observation mode will be a continuous point-source mode, with a duration of up to ~100 days. The GAMMA-400 gamma-ray telescope will study high-energy gamma-ray emissions of up to several TeV and cosmic-ray electrons + positrons up to 20 TeV. The GAMMA-400 telescope will have a high angular resolution, high energy and time resolutions, and a very good separation efficiency for separating gamma rays from the cosmic-ray background and the electrons + positrons from protons. A distinctive feature of the GAMMA-400 gamma-ray telescope is its wonderful angular resolution for energies of >30 GeV (0.01° for Eγ = 100 GeV), which exceeds the resolutions of space-based and ground-based gamma-ray telescopes by a factor of 5–10. GAMMA-400 studies can reveal gamma-ray emissions from dark matter particles’ annihilation or decay, identify many unassociated, discrete sources, explore the extended sources’ structures, and improve the cosmic-ray electron + positron spectra data for energies of >30 GeV. Full article
(This article belongs to the Special Issue Astrophysics of Cosmic Rays from Space)
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30 pages, 556 KiB  
Article
Better Heisenberg Limits, Coherence Bounds, and Energy-Time Tradeoffs via Quantum Rényi Information
by Michael J. W. Hall
Entropy 2022, 24(11), 1679; https://doi.org/10.3390/e24111679 - 17 Nov 2022
Cited by 2 | Viewed by 2691
Abstract
An uncertainty relation for the Rényi entropies of conjugate quantum observables is used to obtain a strong Heisenberg limit of the form RMSEf(α)/(N+12), bounding the root mean square [...] Read more.
An uncertainty relation for the Rényi entropies of conjugate quantum observables is used to obtain a strong Heisenberg limit of the form RMSEf(α)/(N+12), bounding the root mean square error of any estimate of a random optical phase shift in terms of average photon number, where f(α) is maximised for non-Shannon entropies. Related simple yet strong uncertainty relations linking phase uncertainty to the photon number distribution, such as ΔΦmaxnpn, are also obtained. These results are significantly strengthened via upper and lower bounds on the Rényi mutual information of quantum communication channels, related to asymmetry and convolution, and applied to the estimation (with prior information) of unitary shift parameters such as rotation angle and time, and to obtain strong bounds on measures of coherence. Sharper Rényi entropic uncertainty relations are also obtained, including time-energy uncertainty relations for Hamiltonians with discrete spectra. In the latter case almost-periodic Rényi entropies are introduced for nonperiodic systems. Full article
(This article belongs to the Special Issue Quantum Mechanics and Its Foundations III)
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8 pages, 509 KiB  
Article
DOME: Discrete Oriented Muon Emission in GEANT4 Simulations
by Ahmet Ilker Topuz, Madis Kiisk and Andrea Giammanco
Instruments 2022, 6(3), 42; https://doi.org/10.3390/instruments6030042 - 15 Sep 2022
Cited by 1 | Viewed by 3515 | Correction
Abstract
The simulation of muon tomography requires a multi-directional particle source that traverses a number of horizontal detectors of limited angular acceptance that are used to track cosmic-ray muons. In this study, we describe a simple strategy that can use GEANT4 simulations to produce [...] Read more.
The simulation of muon tomography requires a multi-directional particle source that traverses a number of horizontal detectors of limited angular acceptance that are used to track cosmic-ray muons. In this study, we describe a simple strategy that can use GEANT4 simulations to produce a hemispherical particle source. We initially generate random points on a spherical surface of practical radius by using a Gaussian distribution for the three components of the Cartesian coordinates, thereby obtaining a generating surface for the initial position of the particles to be tracked. Since we do not require the bottom half of the sphere, we take the absolute value of the vertical coordinate, resulting in a hemisphere. Next, we direct the generated particles into the target body by selectively favoring the momentum direction along the vector constructed between a random point on the hemispherical surface and the origin of the target, thereby minimizing particle loss through source biasing. We also discuss a second scheme where the coordinate transformation is performed between the spherical and Cartesian coordinates, and the above-source biasing procedure is applied to orient the generated muons towards the target. Finally, a recipe based on restrictive planes from our previous study is discussed. We implement our strategies by using G4ParticleGun in the GEANT4 code. While we apply these techniques to simulations for muon tomography via scattering, these source schemes can be applied to similar studies for atmospheric sciences, space engineering, and astrophysics where a 3D particle source is a necessity. Full article
(This article belongs to the Special Issue Muography, Applications in Cosmic-Ray Muon Imaging)
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8 pages, 1517 KiB  
Article
pH-Dependent Photophysical Properties of Metallic Phase MoSe2 Quantum Dots
by Boemjin Ko, Jaegyu Ahn and Sung Ho Song
Materials 2022, 15(14), 4945; https://doi.org/10.3390/ma15144945 - 15 Jul 2022
Cited by 5 | Viewed by 1673
Abstract
Fluorescence properties of quantum dots (QDs) are critically affected by their redox states, which is important for practical applications. In this study, we investigated the optical properties of MoSe2-metallic phase quantum-dots (MoSe2-mQDs) depending on the pH variation, [...] Read more.
Fluorescence properties of quantum dots (QDs) are critically affected by their redox states, which is important for practical applications. In this study, we investigated the optical properties of MoSe2-metallic phase quantum-dots (MoSe2-mQDs) depending on the pH variation, in which the MoSe2-mQDs were dispersed in water with two sizes (Φ~3 nm and 12 nm). The larger MoSe2-mQDs exhibited a large red-shift and broadening of photoluminescence (PL) peak with a constant UV absorption spectra as varying the pH, while the smaller ones showed a small red-shift and peak broadening, but discrete absorption bands in the acidic solution. The excitation wavelength-dependent photoluminescence shows that the PL properties of smaller MoSe2-mQDs are more sensitive to the pH change compared to those of larger ones. From the time-resolved PL spectroscopy, the excitons dominantly decaying with an energy of ~3 eV in pH 2 clearly show the shift of PL peak to the lower energy (~2.6 eV) as the pH increases to 7 and 11 in the smaller MoSe2-mQDs. On the other hand, in the larger MoSe2-mQDs, the exciton decay is less sensitive to the redox states compared to those of the smaller ones. This result shows that the pH variation is more critical to the change of photophysical properties than the size effect in MoSe2-mQDs. Full article
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16 pages, 4125 KiB  
Article
Molecular Dynamics Simulation of Association Processes in Aqueous Solutions of Maleate Salts of Drug-like Compounds: The Role of Counterion
by Mikhail V. Vener, Denis E. Makhrov, Alexander P. Voronin and Daria R. Shalafan
Int. J. Mol. Sci. 2022, 23(11), 6302; https://doi.org/10.3390/ijms23116302 - 4 Jun 2022
Cited by 8 | Viewed by 3697
Abstract
The study of the formation of microstructures during the interaction of a protonated drug-like compound (API) with a maleic acid monoanion sheds light on the assembly processes in an aqueous solution at the molecular level. Molecular dynamics (MD) simulations coupled with density functional [...] Read more.
The study of the formation of microstructures during the interaction of a protonated drug-like compound (API) with a maleic acid monoanion sheds light on the assembly processes in an aqueous solution at the molecular level. Molecular dynamics (MD) simulations coupled with density functional theory (DFT) calculations made it possible to find initial hydrogen bonding motifs during the assembly process, leading to the formation of heterodimers and trimers. The process of trimer formation [protonated API—maleic acid monoanion—protonated API] proceeds through the formation of three intermolecular H-bonds by the CO2 group of the maleic acid monoanion in both systems. The total enthalpy/energy of these H-bonds is more than 70 kJ/mol. Thus, the maleic acid monoanion plays a key role in the processes of association in aqueous solution, and the interaction of the maleic acid monoanion with API is more preferable than the interaction of API molecules with each other. DFT computations in the discrete continuum approximation reveal the spectral features of heterodimers and trimers, and the ATR-IR spectra confirmed these findings. MD simulations followed by DFT calculations made it possible to describe the initial stages of the formation of pharmaceutical cocrystals in an aqueous solution. Full article
(This article belongs to the Special Issue Non-covalent Interaction)
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18 pages, 2918 KiB  
Article
Detectability of the Cross-Correlation between CMB Lensing and Stochastic GW Background from Compact Object Mergers
by Giulia Capurri, Andrea Lapi and Carlo Baccigalupi
Universe 2022, 8(3), 160; https://doi.org/10.3390/universe8030160 - 3 Mar 2022
Cited by 8 | Viewed by 2262
Abstract
The anisotropies of the Stochastic Gravitational-Wave Background (SGWB), produced by merging compact binaries, constitute a possible new probe of the Large-Scale Structure (LSS). However, the significant shot noise contribution caused by the discreteness of the GW sources and the poor angular resolution of [...] Read more.
The anisotropies of the Stochastic Gravitational-Wave Background (SGWB), produced by merging compact binaries, constitute a possible new probe of the Large-Scale Structure (LSS). However, the significant shot noise contribution caused by the discreteness of the GW sources and the poor angular resolution of the instruments hampers the detection of the intrinsic anisotropies induced by the LSS. In this work, we investigate the potential of cross-correlating forthcoming high precision measurements of the SGWB energy density and the Cosmic Microwave Background (CMB) lensing convergence to mitigate the effect of shot noise. Combining a detailed model of stellar and galactic astrophysics with a novel framework to distribute the GW emitters in the sky, we compute the auto- and cross-correlation power spectra for the two cosmic fields, evaluate the shot noise contribution and predict the signal-to-noise ratio. The results of our analysis show that the SGWB energy density correlates significantly with the CMB lensing convergence and that the cross-correlation between these two cosmic fields reduces the impact of instrumental and shot noise. Unfortunately, the S/N is not high enough to detect the intrinsic SGWB anisotropies. Nevertheless, a network composed of both present and future generation GW interferometers, operating for at least 10 yrs, should be able to measure the shot noise contribution. Full article
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