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Keywords = collisional moments

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19 pages, 2243 KiB  
Article
Theoretical Calculation of Ground and Electronically Excited States of MgRb+ and SrRb+ Molecular Ions: Electronic Structure and Prospects of Photo-Association
by Mohamed Farjallah, Hela Ladjimi, Wissem Zrafi and Hamid Berriche
Atoms 2025, 13(8), 69; https://doi.org/10.3390/atoms13080069 - 25 Jul 2025
Viewed by 309
Abstract
In this work, a comprehensive theoretical investigation is carried out to explore the electronic and spectroscopic properties of selected diatomic molecular ions MgRb+ and SrRb+. Using high-level ab initio calculations based on a pseudopotential approach, along with large Gaussian basis [...] Read more.
In this work, a comprehensive theoretical investigation is carried out to explore the electronic and spectroscopic properties of selected diatomic molecular ions MgRb+ and SrRb+. Using high-level ab initio calculations based on a pseudopotential approach, along with large Gaussian basis sets and full valence configuration interaction (FCI), we accurately determine adiabatic potential energy curves, spectroscopic constants, transition dipole moments (TDMs), and permanent electric dipole moments (PDMs). To deepen our understanding of these systems, we calculate radiative lifetimes for vibrational levels in both ground and low-lying excited electronic states. This includes evaluating spontaneous and stimulated emission rates, as well as the effects of blackbody radiation. We also compute Franck–Condon factors and analyze photoassociation processes for both ions. Furthermore, to explore low-energy collisional dynamics, we investigate elastic scattering in the first excited states (21Σ+) describing the collision between the Ra atom and Mg+ or Sr+ ions. Our findings provide detailed insights into the theoretical electronic structure of these molecular ions, paving the way for future experimental studies in the field of cold and ultracold molecular ion physics. Full article
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24 pages, 3758 KiB  
Article
Charge Transfer in He+ − He → He(1s4l, l ≥ 2) − He+ Collisions in Intermediate Energy Range
by Patryk Kamiński and Ryszard Drozdowski
Int. J. Mol. Sci. 2024, 25(14), 7833; https://doi.org/10.3390/ijms25147833 - 17 Jul 2024
Viewed by 1127
Abstract
The anticrossing spectra of the helium line λ1s4l D3,F1s2p P3=447.2 nm emitted after electron capture by He+ ions in [...] Read more.
The anticrossing spectra of the helium line λ1s4l D3,F1s2p P3=447.2 nm emitted after electron capture by He+ ions in He+He collisions were measured for projectile energies of 10–29 keV. Furthermore, considering the excited states’ time evolution, the theoretical intensity functions were calculated. The electric field and density distributions of the target He atoms in the collision volume were taken into account, and by fitting the theoretical intensities to the measured ones, the post-collisional states of the charge-transferred He atoms were determined. The results indicate that for the intermediate projectile energy range, the electronic charge distributions were asymmetric, but the electric dipole moments did not change, as in the case of the target atoms excited directly in the collisions. This result shows that the Paul trap mechanism may play an important role in the charge transfer excitation in this energy range. Full article
(This article belongs to the Section Physical Chemistry and Chemical Physics)
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24 pages, 755 KiB  
Article
Exact Results for Non-Newtonian Transport Properties in Sheared Granular Suspensions: Inelastic Maxwell Models and BGK-Type Kinetic Model
by Rubén Gómez González and Vicente Garzó
Entropy 2024, 26(3), 265; https://doi.org/10.3390/e26030265 - 15 Mar 2024
Cited by 1 | Viewed by 1511
Abstract
The Boltzmann kinetic equation for dilute granular suspensions under simple (or uniform) shear flow (USF) is considered to determine the non-Newtonian transport properties of the system. In contrast to previous attempts based on a coarse-grained description, our suspension model accounts for the real [...] Read more.
The Boltzmann kinetic equation for dilute granular suspensions under simple (or uniform) shear flow (USF) is considered to determine the non-Newtonian transport properties of the system. In contrast to previous attempts based on a coarse-grained description, our suspension model accounts for the real collisions between grains and particles of the surrounding molecular gas. The latter is modeled as a bath (or thermostat) of elastic hard spheres at a given temperature. Two independent but complementary approaches are followed to reach exact expressions for the rheological properties. First, the Boltzmann equation for the so-called inelastic Maxwell models (IMM) is considered. The fact that the collision rate of IMM is independent of the relative velocity of the colliding spheres allows us to exactly compute the collisional moments of the Boltzmann operator without the knowledge of the distribution function. Thanks to this property, the transport properties of the sheared granular suspension can be exactly determined. As a second approach, a Bhatnagar–Gross–Krook (BGK)-type kinetic model adapted to granular suspensions is solved to compute the velocity moments and the velocity distribution function of the system. The theoretical results (which are given in terms of the coefficient of restitution, the reduced shear rate, the reduced background temperature, and the diameter and mass ratios) show, in general, a good agreement with the approximate analytical results derived for inelastic hard spheres (IHS) by means of Grad’s moment method and with computer simulations performed in the Brownian limiting case (m/mg, where mg and m are the masses of the particles of the molecular and granular gases, respectively). In addition, as expected, the IMM and BGK results show that the temperature and non-Newtonian viscosity exhibit an S shape in a plane of stress–strain rate (discontinuous shear thickening, DST). The DST effect becomes more pronounced as the mass ratio m/mg increases. Full article
(This article belongs to the Special Issue 180th Anniversary of Ludwig Boltzmann)
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34 pages, 10165 KiB  
Article
A Numerical Simulation Study of Secondary Ice Productions in a Squall Line Case
by Jie Gao, Xuqing Han, Yichen Chen, Shuangxu Li and Huiwen Xue
Atmosphere 2023, 14(12), 1752; https://doi.org/10.3390/atmos14121752 - 28 Nov 2023
Cited by 2 | Viewed by 1467
Abstract
Secondary ice productions (SIPs) can produce ice crystals with a number concentration much higher than that of ice nucleating particles in mixed-phase clouds and therefore influence cloud glaciation and precipitation. For midlatitude continental mesoscale convective systems (MCSs), how SIPs affect the microphysical properties [...] Read more.
Secondary ice productions (SIPs) can produce ice crystals with a number concentration much higher than that of ice nucleating particles in mixed-phase clouds and therefore influence cloud glaciation and precipitation. For midlatitude continental mesoscale convective systems (MCSs), how SIPs affect the microphysical properties and precipitation is still not clear. There are few studies of SIPs in midlatitude continental MCSs. This study investigates the roles of three SIPs (rime splintering, freezing drop shattering, and ice-ice collisional breakup) on a squall line case in North China on 18 August 2020 using the WRF model with a modified Morrison double-moment bulk microphysical scheme. Including SIPs, especially ice-ice collisional breakup, in the model simulations markedly improves the simulated convective area and convective precipitation rate of the squall line, while slightly improving the area and precipitation of the stratiform region. Within the mixed-phase layer in both the convective and stratiform regions of the squall line, ice-ice collisional breakup is the dominant process to generate ice crystals. In contrast, rime splintering generates an order of magnitude fewer ice crystals than ice-ice collisional breakup, while freezing drop shattering plays a negligible role due to the lack of large drops. Ice multiplication through ice-ice collisional breakup and rime splintering produces numerous snowflakes and graupel. This leads to enhanced depositional growth and weaker riming, which in turn weakens rime splintering. It is recommended to add SIP parameterization to the model. Full article
(This article belongs to the Section Atmospheric Techniques, Instruments, and Modeling)
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22 pages, 12411 KiB  
Article
Evaluating Simulated Microphysics of Stratiform and Convective Precipitation in a Squall Line Event Using Polarimetric Radar Observations
by Yuting Sun, Zhimin Zhou, Qingjiu Gao, Hongli Li and Minghuan Wang
Remote Sens. 2023, 15(6), 1507; https://doi.org/10.3390/rs15061507 - 9 Mar 2023
Cited by 5 | Viewed by 2477
Abstract
Recent upgrades to China’s radar network now allow for polarimetric measurements of convective systems in central China, providing an effective data set with which to evaluate the microphysics schemes employed in local squall line simulations. We compared polarimetric radar variables derived by Weather [...] Read more.
Recent upgrades to China’s radar network now allow for polarimetric measurements of convective systems in central China, providing an effective data set with which to evaluate the microphysics schemes employed in local squall line simulations. We compared polarimetric radar variables derived by Weather Research and Forecasting (WRF) and radar forward models and the corresponding hydrometeor species with radar observations and retrievals for a severe squall line observed over central China on 16 March 2022. Two microphysics schemes were tested and were able to accurately depict the contrast between convective and stratiform regions in terms of the drop size distribution (DSD) and reproduce the classical polarimetric signatures of the observed differential reflectivity (ZDR) and specific differential phase (KDP) columns. However, for the convective region, the simulated DSDs in both schemes exhibited lower proportions of large drops and lower liquid water content; by contrast, for the stratiform region, the proportion of large drops was found to be too high in the Morrison (MORR) scheme. The underprediction of ice-phase processes in the convective region, particularly the riming processes associated with graupel and hail, was likely responsible for the bias toward large raindrops at low levels. In the stratiform region, raindrop evaporation in the WRF Double-Moment 6-Class (WDM6) scheme, which partially offsets the overestimation of ice-phase processes, produced ground DSDs that more closely matched the observational data, and did not exhibit the overly strong warm-rain collisional growth processes of MORR. Full article
(This article belongs to the Special Issue Processing and Application of Weather Radar Data)
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30 pages, 834 KiB  
Article
High-Degree Collisional Moments of Inelastic Maxwell Mixtures—Application to the Homogeneous Cooling and Uniform Shear Flow States
by Constantino Sánchez Romero and Vicente Garzó
Entropy 2023, 25(2), 222; https://doi.org/10.3390/e25020222 - 24 Jan 2023
Cited by 2 | Viewed by 2094
Abstract
The Boltzmann equation for d-dimensional inelastic Maxwell models is considered to determine the collisional moments of the second, third and fourth degree in a granular binary mixture. These collisional moments are exactly evaluated in terms of the velocity moments of the distribution [...] Read more.
The Boltzmann equation for d-dimensional inelastic Maxwell models is considered to determine the collisional moments of the second, third and fourth degree in a granular binary mixture. These collisional moments are exactly evaluated in terms of the velocity moments of the distribution function of each species when diffusion is absent (mass flux of each species vanishes). The corresponding associated eigenvalues as well as cross coefficients are obtained as functions of the coefficients of normal restitution and the parameters of the mixture (masses, diameters and composition). The results are applied to the analysis of the time evolution of the moments (scaled with a thermal speed) in two different nonequilibrium situations: the homogeneous cooling state (HCS) and the uniform (or simple) shear flow (USF) state. In the case of the HCS, in contrast to what happens for simple granular gases, it is demonstrated that the third and fourth degree moments could diverge in time for given values of the parameters of the system. An exhaustive study on the influence of the parameter space of the mixture on the time behavior of these moments is carried out. Then, the time evolution of the second- and third-degree velocity moments in the USF is studied in the tracer limit (namely, when the concentration of one of the species is negligible). As expected, while the second-degree moments are always convergent, the third-degree moments of the tracer species can be also divergent in the long time limit. Full article
(This article belongs to the Collection Advances in Applied Statistical Mechanics)
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11 pages, 1016 KiB  
Article
Dynamics and Merger Rate of Primordial Black Holes in a Cluster
by Viktor D. Stasenko, Alexander A. Kirillov and Konstantin M. Belotsky
Universe 2022, 8(1), 41; https://doi.org/10.3390/universe8010041 - 11 Jan 2022
Cited by 1 | Viewed by 1909
Abstract
The PBH clusters can be sources of gravitational waves, and the merger rate depends on the spatial distribution of PBHs in the cluster which changes over time. It is well known that gravitational collisional systems experience the core collapse that leads to significant [...] Read more.
The PBH clusters can be sources of gravitational waves, and the merger rate depends on the spatial distribution of PBHs in the cluster which changes over time. It is well known that gravitational collisional systems experience the core collapse that leads to significant increase of the central density and shrinking of the core. After core collapse, the cluster expands almost self-similarly (i.e., density profile extends in size without changing its shape). These dynamic processes affect the merger rate of PBHs. In this paper, the dynamics of the PBH cluster is considered using the Fokker–Planck equation. We calculate the merger rate of PBHs on cosmic time scales and show that its time dependence has a unique signature. Namely, it grows by about an order of magnitude at the moment of core collapse which depends on the characteristics of the cluster, and then decreases according to the dependence Rt1.48. It was obtained for monochromatic and power-law PBH mass distributions with some fixed parameters. Obtained results can be used to test the model of the PBH clusters via observation of gravitational waves at high redshift. Full article
(This article belongs to the Special Issue Project of the Virtual Institute of Astroparticle Physics (VIA))
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30 pages, 532 KiB  
Article
Relativistic Rational Extended Thermodynamics of Polyatomic Gases with a New Hierarchy of Moments
by Takashi Arima, Maria Cristina Carrisi, Sebastiano Pennisi and Tommaso Ruggeri
Entropy 2022, 24(1), 43; https://doi.org/10.3390/e24010043 - 26 Dec 2021
Cited by 10 | Viewed by 2697
Abstract
A relativistic version of the rational extended thermodynamics of polyatomic gases based on a new hierarchy of moments that takes into account the total energy composed by the rest energy and the energy of the molecular internal mode is proposed. The moment equations [...] Read more.
A relativistic version of the rational extended thermodynamics of polyatomic gases based on a new hierarchy of moments that takes into account the total energy composed by the rest energy and the energy of the molecular internal mode is proposed. The moment equations associated with the Boltzmann–Chernikov equation are derived, and the system for the first 15 equations is closed by the procedure of the maximum entropy principle and by using an appropriate BGK model for the collisional term. The entropy principle with a convex entropy density is proved in a neighborhood of equilibrium state, and, as a consequence, the system is symmetric hyperbolic and the Cauchy problem is well-posed. The ultra-relativistic and classical limits are also studied. The theories with 14 and 6 moments are deduced as principal subsystems. Particularly interesting is the subsystem with 6 fields in which the dissipation is only due to the dynamical pressure. This simplified model can be very useful when bulk viscosity is dominant and might be important in cosmological problems. Using the Maxwellian iteration, we obtain the parabolic limit, and the heat conductivity, shear viscosity, and bulk viscosity are deduced and plotted. Full article
(This article belongs to the Section Non-equilibrium Phenomena)
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16 pages, 3864 KiB  
Article
Measurements and Modeling of the Full Rain Drop Size Distribution
by Merhala Thurai, Viswanathan Bringi, Patrick N. Gatlin, Walter A. Petersen and Matthew T. Wingo
Atmosphere 2019, 10(1), 39; https://doi.org/10.3390/atmos10010039 - 19 Jan 2019
Cited by 34 | Viewed by 5854
Abstract
The raindrop size distribution (DSD) is fundamental for quantitative precipitation estimation (QPE) and in numerical modeling of microphysical processes. Conventional disdrometers cannot capture the small drop end, in particular the drizzle mode which controls collisional processes as well as evaporation. To overcome this [...] Read more.
The raindrop size distribution (DSD) is fundamental for quantitative precipitation estimation (QPE) and in numerical modeling of microphysical processes. Conventional disdrometers cannot capture the small drop end, in particular the drizzle mode which controls collisional processes as well as evaporation. To overcome this limitation, the DSD measurements were made using (i) a high-resolution (50 microns) meteorological particle spectrometer to capture the small drop end, and (ii) a 2D video disdrometer for larger drops. Measurements were made in two climatically different regions, namely Greeley, Colorado, and Huntsville, Alabama. To model the DSDs, a formulation based on (a) double-moment normalization and (b) the generalized gamma (GG) model to describe the generic shape with two shape parameters was used. A total of 4550 three-minute DSDs were used to assess the size-resolved fidelity of this model by direct comparison with the measurements demonstrating the suitability of the GG distribution. The shape stability of the normalized DSD was demonstrated across different rain types and intensities. Finally, for a tropical storm case, the co-variabilities of the two main DSD parameters (normalized intercept and mass-weighted mean diameter) were compared with those derived from the dual-frequency precipitation radar onboard the global precipitation mission satellite. Full article
(This article belongs to the Special Issue Advances in Applications of Weather Radar Data)
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25 pages, 566 KiB  
Article
A Hydrodynamic Model for Silicon Nanowires Based on the Maximum Entropy Principle
by Orazio Muscato and Tina Castiglione
Entropy 2016, 18(10), 368; https://doi.org/10.3390/e18100368 - 19 Oct 2016
Cited by 14 | Viewed by 4716
Abstract
Silicon nanowires (SiNW) are quasi-one-dimensional structures in which the electrons are spatially confined in two directions, and they are free to move along the axis of the wire. The spatial confinement is governed by the Schrödinger–Poisson system, which must be coupled to the [...] Read more.
Silicon nanowires (SiNW) are quasi-one-dimensional structures in which the electrons are spatially confined in two directions, and they are free to move along the axis of the wire. The spatial confinement is governed by the Schrödinger–Poisson system, which must be coupled to the transport in the free motion direction. For devices with the characteristic length of a few tens of nanometers, the transport of the electrons along the axis of the wire can be considered semiclassical, and it can be dealt with by the multi-sub-band Boltzmann transport equations (MBTE). By taking the moments of the MBTE, a hydrodynamic model has been formulated, where explicit closure relations for the fluxes and production terms (i.e., the moments on the collisional operator) are obtained by means of the maximum entropy principle of extended thermodynamics, including the scattering of electrons with phonons, impurities and surface roughness scattering. Numerical results are shown for a SiNW transistor. Full article
(This article belongs to the Special Issue Maximum Entropy Principle and Semiconductors)
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