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Search Results (586)

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Keywords = nonequilibrium systems

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17 pages, 658 KiB  
Article
Heat Transport Hysteresis Generated Through Frequency Switching of a Time-Dependent Temperature Gradient
by Renai Chen and Galen T. Craven
Entropy 2025, 27(1), 18; https://doi.org/10.3390/e27010018 - 30 Dec 2024
Viewed by 335
Abstract
A stochastic energetics framework is applied to examine how periodically shifting the frequency of a time-dependent oscillating temperature gradient affects heat transport in a nanoscale molecular model. We specifically examine the effects that frequency switching, i.e., instantaneously changing the oscillation frequency of the [...] Read more.
A stochastic energetics framework is applied to examine how periodically shifting the frequency of a time-dependent oscillating temperature gradient affects heat transport in a nanoscale molecular model. We specifically examine the effects that frequency switching, i.e., instantaneously changing the oscillation frequency of the temperature gradient, has on the shape of the heat transport hysteresis curves generated by a particle connected to two thermal baths, each with a temperature that is oscillating in time. Analytical expressions are derived for the energy fluxes in/out of the system and the baths, with excellent agreement observed between the analytical expressions and the results from nonequilibrium molecular dynamics simulations. We find that the shape of the heat transport hysteresis curves can be significantly altered by shifting the frequency between fast and slow oscillation regimes. We also observe the emergence of features in the hysteresis curves such as pinched loops and complex multi-loop patterns due to the frequency shifting. The presented results have implications in the design of thermal neuromorphic devices such as thermal memristors and thermal memcapacitors. Full article
(This article belongs to the Special Issue Stochastic Thermodynamics of Microscopic Systems)
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72 pages, 7015 KiB  
Article
Modeling and Predicting Self-Organization in Dynamic Systems out of Thermodynamic Equilibrium: Part 1: Attractor, Mechanism and Power Law Scaling
by Matthew Brouillet and Georgi Yordanov Georgiev
Processes 2024, 12(12), 2937; https://doi.org/10.3390/pr12122937 - 23 Dec 2024
Viewed by 600
Abstract
Self-organization in complex systems is a process associated with reduced internal entropy and the emergence of structures that may enable the system to function more effectively and robustly in its environment and in a more competitive way with other states of the system [...] Read more.
Self-organization in complex systems is a process associated with reduced internal entropy and the emergence of structures that may enable the system to function more effectively and robustly in its environment and in a more competitive way with other states of the system or with other systems. This phenomenon typically occurs in the presence of energy gradients, facilitating energy transfer and entropy production. As a dynamic process, self-organization is best studied using dynamic measures and principles. The principles of minimizing unit action, entropy, and information while maximizing their total values are proposed as some of the dynamic variational principles guiding self-organization. The least action principle (LAP) is the proposed driver for self-organization; however, it cannot operate in isolation; it requires the mechanism of feedback loops with the rest of the system’s characteristics to drive the process. Average action efficiency (AAE) is introduced as a potential quantitative measure of self-organization, reflecting the system’s efficiency as the ratio of events to total action per unit of time. Positive feedback loops link AAE to other system characteristics, potentially explaining power–law relationships, quantity–AAE transitions, and exponential growth patterns observed in complex systems. To explore this framework, we apply it to agent-based simulations of ants navigating between two locations on a 2D grid. The principles align with observed self-organization dynamics, and the results and comparisons with real-world data appear to support the model. By analyzing AAE, this study seeks to address fundamental questions about the nature of self-organization and system organization, such as “Why and how do complex systems self-organize? What is organization and how organized is a system?”. We present AAE for the discussed simulation and whenever no external forces act on the system. Given so many specific cases in nature, the method will need to be adapted to reflect their specific interactions. These findings suggest that the proposed models offer a useful perspective for understanding and potentially improving the design of complex systems. Full article
(This article belongs to the Special Issue Non-equilibrium Processes and Structure Formation)
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21 pages, 696 KiB  
Article
Enhancing Thermodynamics Education: Insights from Student Knowledge Assessments on (Ir)reversible Processes and (Non)equilibrium Phenomena
by Ivana Weber, Tina Borić, Josipa Mardešić, Ante Bilušić and Larisa Zoranić
Educ. Sci. 2024, 14(12), 1395; https://doi.org/10.3390/educsci14121395 - 19 Dec 2024
Viewed by 432
Abstract
Thermodynamics is a theory based on phenomenological premises and has wide applicability in science and technology. However, it remains one of the most challenging subjects to understand and teach, which makes it an excellent candidate for research and development of teaching methods. In [...] Read more.
Thermodynamics is a theory based on phenomenological premises and has wide applicability in science and technology. However, it remains one of the most challenging subjects to understand and teach, which makes it an excellent candidate for research and development of teaching methods. In this research, a questionnaire was used to evaluate the current knowledge of Bachelor’s and Master’s physics students, analyzing their immediate understanding of the topic and exploring their reasoning and thought processes. The questionnaire is divided into three sections which sequentially examine high school knowledge of entropy and thermodynamics; understanding of (ir)reversible processes related to energy and entropy change; and the distinction between equilibrium and nonequilibrium states. Based on the analysis of the results, we identified difficulties in understanding and articulating and applying the learned concepts. In particular, misunderstandings of entropy changes in isothermal processes and isolated systems are observed among students at all levels. Additionally, students find it difficult to distinguish between the contributions of energy and entropy changes to a system and its environment in the processes. The difficulty in defining (non)equilibrium states is present among Bachelor’s second-year physics students. To address these challenges, we propose adjustments to the teaching approach, including discussions about entropy sources and process (ir)reversibility, incorporating more theoretical and everyday examples of various processes and (non)equilibrium states and allowing more time for student discussions. Full article
14 pages, 2917 KiB  
Article
Numerical Investigation of Non-Equilibrium Condensation in a Supersonic Nozzle Based on Spontaneous Nucleation
by Saman Javadi Kouchaksaraei and Mohammad Akrami
Aerospace 2024, 11(12), 1032; https://doi.org/10.3390/aerospace11121032 - 17 Dec 2024
Viewed by 514
Abstract
Non-equilibrium condensation involves intricate physics, making it crucial to thoroughly investigate the factors that influence it. Understanding these factors is essential for optimizing the system performance and minimizing the negative effects associated with non-equilibrium condensation. This study focused on examining the impact of [...] Read more.
Non-equilibrium condensation involves intricate physics, making it crucial to thoroughly investigate the factors that influence it. Understanding these factors is essential for optimizing the system performance and minimizing the negative effects associated with non-equilibrium condensation. This study focused on examining the impact of various operational conditions in a saturated mode on non-equilibrium condensation within a supersonic nozzle. The operation conditions under investigation involved pressures of 25 kPa, 50 kPa, 75 kPa, and 100 kPa. Each saturation state was examined to assess its effect on various parameters, such as temperature, pressure, liquid mass fraction, droplet radius, nucleation rate, Mach number, and droplet count. A consistent pattern emerged across all samples. As the gas accelerated through the converging section of the nozzle, both pressure and temperature gradually decreased. However, upon reaching the throat and entering the divergent section, a phenomenon known as condensation shock occurred. This shock wave caused a sudden and significant spike in both pressure and temperature. Following the shock, both parameters resumed their downward trend along the remaining length of the nozzle. Interestingly, increasing the initial pressure of the gas led to a less intense condensation shock. Additionally, raising the saturation pressure at the nozzle inlet resulted in larger droplets and a higher concentration of liquid within the gas flow. By quadrupling the inlet saturation pressure from 25 to 100 kPa, a substantial 106.9% increase in droplet radius and a 9.65% increase in liquid mass fraction were observed at the nozzle outlet. Full article
(This article belongs to the Special Issue Innovation and Challenges in Hypersonic Propulsion)
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12 pages, 2085 KiB  
Article
Stochastic Model for a Piezoelectric Energy Harvester Driven by Broadband Vibrations
by Angelo Sanfelice, Luigi Costanzo, Alessandro Lo Schiavo, Alessandro Sarracino and Massimo Vitelli
Entropy 2024, 26(12), 1097; https://doi.org/10.3390/e26121097 - 14 Dec 2024
Viewed by 510
Abstract
We present an experimental and numerical study of a piezoelectric energy harvester driven by broadband vibrations. This device can extract power from random fluctuations and can be described by a stochastic model, based on an underdamped Langevin equation with white noise, which mimics [...] Read more.
We present an experimental and numerical study of a piezoelectric energy harvester driven by broadband vibrations. This device can extract power from random fluctuations and can be described by a stochastic model, based on an underdamped Langevin equation with white noise, which mimics the dynamics of the piezoelectric material. A crucial point in the modelisation is represented by the appropriate description of the coupled load circuit that is necessary to harvest electrical energy. We consider a linear load (resistance) and a nonlinear load (diode bridge rectifier connected to the parallel of a capacitance and a load resistance), and focus on the characteristic curve of the extracted power as a function of the load resistance, in order to estimate the optimal values of the parameters that maximise the collected energy. In both cases, we find good agreement between the numerical simulations of the theoretical model and the results obtained in experiments. In particular, we observe a non-monotonic behaviour of the characteristic curve which signals the presence of an optimal value for the load resistance at which the extracted power is maximised. We also address a more theoretical issue, related to the inference of the non-equilibrium features of the system from data: we show that the analysis of high-order correlation functions of the relevant variables, when in the presence of nonlinearities, can represent a simple and effective tool to check the irreversible dynamics. Full article
(This article belongs to the Special Issue Control of Driven Stochastic Systems: From Shortcuts to Optimality)
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18 pages, 1765 KiB  
Article
Variance Resonance in Weakly Coupled Harmonic Oscillators Driven by Thermal Gradients
by Tarcisio Boffi and Paolo De Gregorio
Entropy 2024, 26(12), 1087; https://doi.org/10.3390/e26121087 - 12 Dec 2024
Viewed by 517
Abstract
We study two harmonic oscillators with high quality factors, driven by equilibrium and off equilibrium thermal noise, the latter mimicked by establishing a temperature gradient. The two oscillators are coupled via a third reciprocal harmonic interaction. We deepen the case of a weak [...] Read more.
We study two harmonic oscillators with high quality factors, driven by equilibrium and off equilibrium thermal noise, the latter mimicked by establishing a temperature gradient. The two oscillators are coupled via a third reciprocal harmonic interaction. We deepen the case of a weak coupling between the two oscillators, and show the emergence of a “spike” in the displacement variance of the colder oscillator, when the respective elastic constants approach each other. Away from the peak, the displacement variance of each oscillator only reflects the value of the local temperature. We name this phenomenon the variance resonance, or alternatively covariance resonance, in the sense that it comes about as one element of the covariance matrix describing both oscillators. In fact, all of the elements of the covariance matrix show some distinctive behavior. The oscillator at the lower temperature, therefore, oscillates as if driven by a higher temperature, resonating with the other one. By converse, the variance of the hotter oscillator develops a deep dent, or depression, around the same region. We could not reproduce this behavior if either the coupling constant is not small compared to those of the two oscillators, or if the quality factors are not large enough. In fact, in such instances the system tends to resemble one which is in equilibrium at the average temperature, regardless of the relative strengths of the elastic constants of the two oscillators. Our results could have various applications including for example precision measurement systems, when not all parts of the apparatuses are at the same temperature. Full article
(This article belongs to the Section Statistical Physics)
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20 pages, 2734 KiB  
Article
Third-Generation CALPHAD Modeling of Elemental Nb and Zr and Partial Re-Assessment of Their Binary Phase Diagram
by Gabriele Traversari, Mariano Casu, Roberto Orrù, Alberto Cincotti, Alessandro Concas, Giacomo Cao and Antonio Mario Locci
Materials 2024, 17(23), 5978; https://doi.org/10.3390/ma17235978 - 6 Dec 2024
Viewed by 442
Abstract
Liquid metals and metallic alloys often exist as metastable phases or can be undercooled below their equilibrium melting point. The Traditional CALPHAD (CALculation of PHAse Diagrams) approach struggles to accurately model these metastable conditions, which are important in rapid quenching techniques like additive [...] Read more.
Liquid metals and metallic alloys often exist as metastable phases or can be undercooled below their equilibrium melting point. The Traditional CALPHAD (CALculation of PHAse Diagrams) approach struggles to accurately model these metastable conditions, which are important in rapid quenching techniques like additive manufacturing, and to understand glass formation or oxidation phenomena occurring in the liquid phase during nuclear and high-temperature aerospace applications. On the contrary, the third-generation CALPHAD models have the potential to accurately describe metastable phase diagrams to provide better predictions of molten phase behavior under non-equilibrium conditions. The latter approach is utilized in this study to achieve a more accurate description of the thermodynamic properties of elemental Nb and Zr, with a particular focus on their liquid phases. By incorporating available first-principles data, the representation of the liquid state is improved for both elements, capturing the peculiar behavior of the heat capacity in a wide temperature range. These improvements enable a more reliable prediction of phase stability and liquidus boundaries in the Nb-Zr system. A partial re-assessment of the Nb-Zr binary phase diagram is also conducted with refined predictions of liquidus boundaries that align well with experimental data. Full article
(This article belongs to the Section Metals and Alloys)
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22 pages, 3044 KiB  
Article
Characteristics of Spatial–Temporal Evolution of Sustainable Intensification of Cultivated Land Use and Analysis of Influencing Factors in China, 2001–2020
by Guiying Liu and Mengqi Yang
Sustainability 2024, 16(23), 10679; https://doi.org/10.3390/su162310679 - 5 Dec 2024
Viewed by 572
Abstract
The rapid growth of the global population, the acceleration of the urbanization process, and the demands of economic development, place enormous pressure on scarce land resources. Cultivated land use presents a series of problems, hindering its socioeconomic and ecological sustainability. The sustainable intensification [...] Read more.
The rapid growth of the global population, the acceleration of the urbanization process, and the demands of economic development, place enormous pressure on scarce land resources. Cultivated land use presents a series of problems, hindering its socioeconomic and ecological sustainability. The sustainable intensification of cultivated land use (SICLU) is a development model designed to maximize land use efficiency, while minimizing environmental pollution. It is considered to be an efficient method to achieve three aspects of sustainable goals, namely in regard to society, the economy, and ecology, simultaneously. This approach has significant theoretical and practical implications for China’s food security and ecological safety. This study incorporates the “agricultural carbon emissions” indicator into the indicator evaluation system. Using the super-efficiency SBM model, we estimate the SICLU levels in China from 2001 to 2020. ArcGIS and the Dagum Gini coefficient decomposition model are employed to explore the temporal and spatial evolution characteristics and non-equilibrium spatial dynamics of SICLU in China. Finally, the Tobit regression model is used to reveal the driving factors. The results show the following: (1) Since 2003, China’s SICLU levels demonstrate an overall ascent amid fluctuations, sustaining a relatively high average annual level of 0.945. (2) In terms of spatial evolution patterns, China’s SICLU levels demonstrate significant spatial disparities, with distinct differences among the four major regions. Regions with similar SICLU levels show a certain degree of spatial adjacency. (3) There are significant regional disparities in China’s SICLU levels, which overall exhibit a declining trend. The differences between regions are the primary source of spatial variation, followed by hypervariable density and intra-regional disparities. (4) The regional industrial structure, the level of agricultural modernization, the agricultural cropping structure, and the per capita sown area, positively influence the enhancement of SICLU levels in China. Throughout the study period, the SICLU levels in China continuously improved and the overall regional disparities diminished. However, significant inter-regional imbalances persist, necessitating tailored optimization measures, based on local conditions. Establishing a coordinated mechanism for orderly and synergistic regional development is crucial, in order to provide references to decision-makers to promote the rational use of arable land in China. Full article
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30 pages, 1419 KiB  
Article
A Theoretical Review of Area Production Rates as Test Statistics for Detecting Nonequilibrium Dynamics in Ornstein–Uhlenbeck Processes
by Alexander Strang
Axioms 2024, 13(12), 820; https://doi.org/10.3390/axioms13120820 - 24 Nov 2024
Viewed by 613
Abstract
A stochastic process is at thermodynamic equilibrium if it obeys time-reversal symmetry; forward and reverse time are statistically indistinguishable at a steady state. Nonequilibrium processes break time-reversal symmetry by maintaining circulating probability currents. In physical processes, these currents require a continual use and [...] Read more.
A stochastic process is at thermodynamic equilibrium if it obeys time-reversal symmetry; forward and reverse time are statistically indistinguishable at a steady state. Nonequilibrium processes break time-reversal symmetry by maintaining circulating probability currents. In physical processes, these currents require a continual use and exchange of energy. Accordingly, signatures of nonequilibrium behavior are important markers of energy use in biophysical systems. In this article, we consider a particular signature of nonequilibrium behavior: area production rates. These are the average rate at which a stochastic process traces out signed area in its projections onto coordinate planes. Area production is an example of a linear observable: a path integral over an observed trajectory against a linear vector field. We provide a summary review of area production rates in Ornstein–Uhlenbeck (OU) processes. Then, we show that, given an OU process, a weighted Frobenius norm of the area production rate matrix is the optimal test statistic for detecting nonequilibrium behavior in the sense that its coefficient of variation decays faster in the length of time observed than the coefficient of variation of any other linear observable. We conclude by showing that this test statistic estimates the entropy production rate of the process. Full article
(This article belongs to the Special Issue Research on Stochastic Analysis and Applied Statistics)
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27 pages, 15508 KiB  
Article
Impact of a Near-Surface Plasma Region on the Bow Shock Wave and Aerodynamic Characteristics of a High-Speed Model in Xenon
by Olga A. Azarova, Tatiana A. Lapushkina and Oleg V. Kravchenko
Fluids 2024, 9(12), 277; https://doi.org/10.3390/fluids9120277 - 23 Nov 2024
Viewed by 489
Abstract
The main objective of this study is to demonstrate the active influence on the location of the bow shock wave, as well as on the parameters of an aerodynamic body, of a gas discharge organized near the frontal surface, between the body and [...] Read more.
The main objective of this study is to demonstrate the active influence on the location of the bow shock wave, as well as on the parameters of an aerodynamic body, of a gas discharge organized near the frontal surface, between the body and the bow shock wave. The research is carried out using both experimental and numerical methods at the freestream Mach number M = 6.8. The working gas is xenon. It is shown that the location of the steady bow shock wave, along with the current and power of the discharge, is associated with the change in the adiabatic index of the plasma created by the discharge, which, in turn, is determined by plasma parameters such as the degrees of nonequilibrium and the degree of ionization. It is shown that the adiabatic index with the power supplied to the impact zone in the range of 30–120 kW can both increase and decrease in the range of 1.25–1.288. A study of the discharge-created plasma zone is conducted, and the correspondence between the gas discharge current and power and the average parameters in the plasma zone created by the discharge are presented. A good agreement between the numerical and experimental data is shown. The results obtained can be useful in the development of control systems for high-speed flows based not only on the effects of heating but also on the impact of plasma parameters. Full article
(This article belongs to the Special Issue High Speed Flows, 2nd Edition)
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28 pages, 5151 KiB  
Article
Efficiency Analysis and Optimization of Two-Speed-Region Operation of Permanent Magnet Synchronous Motor Taking into Account Iron Loss Based on Linear Non-Equilibrium Thermodynamics
by Ihor Shchur, Yurii Biletskyi and Bohdan Kopchak
Machines 2024, 12(11), 826; https://doi.org/10.3390/machines12110826 - 20 Nov 2024
Viewed by 689
Abstract
In this article, the linear non-equilibrium thermodynamic approach is used to mathematically describe the energy regularities of an interior permanent magnet synchronous motor (IPMSM), taking into account iron loss. The IPMSM is considered a linear power converter (PC) that is multiple-linearized at operating [...] Read more.
In this article, the linear non-equilibrium thermodynamic approach is used to mathematically describe the energy regularities of an interior permanent magnet synchronous motor (IPMSM), taking into account iron loss. The IPMSM is considered a linear power converter (PC) that is multiple-linearized at operating points with a given angular velocity and load torque. A universal description of such a PC by a system of dimensionless parameters and characteristics made it possible to analyze the perfection of energy conversion in the object. For IPMSM, taking into account iron loss, a mathematical model of the corresponding PC has been built, and an algorithm and research program have been developed, which is valid in a wide range of machine speed regulations. This allows you to choose the optimal points of PC operation according to the maximum efficiency criteria and obtain the efficiency maps for IPMSM in different speed regions. The results of the studies demonstrate the effectiveness of the proposed method for determining the references of the d and q components of the armature current for both the loss-minimization strategy at the constant torque range of motor speed and the flux-weakening strategy in the constant power range. Full article
(This article belongs to the Section Electromechanical Energy Conversion Systems)
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14 pages, 4618 KiB  
Article
Microstructural and Morphological Properties of AlNiCo and CoNi Alloys: An In-Depth Study Based on Low-Energy Mechanical Alloying
by Gilberto Cruz Nieto, Jesús Noé Rivera Olvera, Sebastián Díaz de la Torre, Vicente Garibay Febles, Jesús Palacios Gómez, Leonardo Gonzalez Reyes and Lucía Graciela Diaz Barriga Arceo
Metals 2024, 14(11), 1307; https://doi.org/10.3390/met14111307 - 20 Nov 2024
Viewed by 677
Abstract
This study focused on synthesizing AlNiCo and CoNi materials using a low-energy milling process. The aim was to explore the formation of low-energy phases in both systems, contrasting with the typical research on phases formed under high-energy conditions. In the Co-20 wt% Ni [...] Read more.
This study focused on synthesizing AlNiCo and CoNi materials using a low-energy milling process. The aim was to explore the formation of low-energy phases in both systems, contrasting with the typical research on phases formed under high-energy conditions. In the Co-20 wt% Ni system, the phases Co0.75Ni0.25 and Ni were identified, as well as the FCC cubic phase of CoNi, using X-ray diffraction (XRD) with a molybdenum radiation source. The observed behavior aligned closely with the miscibility curve in the equilibrium phase diagram, which included a region of alloys with varying structures and similar compositions. A notable feature was the presence of a predominantly dispersed hexagonal Ni zone, consisting of nanoparticles. Transmission electron microscopy (TEM) was employed to observe the FCC CoNi phase, which displayed a specific arrangement. AlNiCo and CoNi alloys were successfully synthesized through mechanical alloying, incorporating equilibrium and non-equilibrium phases. Full article
(This article belongs to the Special Issue Powder Metallurgy of Metallic Materials)
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33 pages, 1899 KiB  
Article
Mechanical Foundations of the Generalized Second Law and the Irreversibility Principle
by Purushottam Das Gujrati
Foundations 2024, 4(4), 560-592; https://doi.org/10.3390/foundations4040037 - 22 Oct 2024
Viewed by 698
Abstract
We follow the Boltzmann-Clausius-Maxwell (BCM) proposal to establish the generalized second law (GSL) that is applicable to a system of any size, including a single particle system as our example establishes, and that supercedes the celebrated second law (SL) of increase of entropy [...] Read more.
We follow the Boltzmann-Clausius-Maxwell (BCM) proposal to establish the generalized second law (GSL) that is applicable to a system of any size, including a single particle system as our example establishes, and that supercedes the celebrated second law (SL) of increase of entropy of an isolated system. It is merely a consequence of the mechanical equilibrium (stable or unstable) principle (Mec-EQ-P) of analytical mechanics and the first law. We justify an irreversibility priciple that covers all processes, spontaneous or not, and having both positive and negative nonequilibrium temperatures temperatures T defined by (dQ/dS)E. Our novel approach to establish GSL/SL is the inverse of the one used in classical thermodynamics and clarifies the concept of spontaneous processes so that dS0 for T>0 and dS<0 for T<0. Nonspontaneous processes such as creation of internal constraints are not covered by GSL/SL. Our demonstration establishes that Mec-EQ-P controls spontaneous processes, and that temperature (positive and negative) must be considered an integral part of dissipation. Full article
(This article belongs to the Section Physical Sciences)
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14 pages, 2533 KiB  
Article
External Moderation of Reactor Core Neutrons for Optimized Production of Ultra-Cold Neutrons
by Graham Medlin, Ekaterina Korobkina, Cole Teander, Bernard Wehring, Eduard Sharapov, Ayman I. Hawari, Paul Huffman, Albert R. Young, Grant Palmquist, Matthew Morano, Clark Hickman, Thomas Rao and Robert Golub
J. Nucl. Eng. 2024, 5(4), 486-499; https://doi.org/10.3390/jne5040030 - 18 Oct 2024
Viewed by 846
Abstract
The ultra-cold neutron (UCN) source being commissioned at North Carolina State University’s PULSTAR reactor is uniquely optimized for UCN production in the former graphite-filled thermal column outside of the reactor pool. The source utilizes a remote moderation design, which is particularly well suited [...] Read more.
The ultra-cold neutron (UCN) source being commissioned at North Carolina State University’s PULSTAR reactor is uniquely optimized for UCN production in the former graphite-filled thermal column outside of the reactor pool. The source utilizes a remote moderation design, which is particularly well suited to the PULSTAR reactor because of its high thermal and epithermal neutron leakage from the core face. This large non-equilibrium flux from the core is efficiently transported to the UCN source through the specially designed beam port in order to optimize UCN production at any given reactor power. The increased distance to the source from the core also greatly limits the heat load on the cryogenic system. A MCNP (Monte Carlo N-Particle) model of this system was developed and is in good agreement with gold foil activation measurements using a test configuration as well as with the real UCN source’s heavy water moderator. These results established a firm baseline for estimates of the cold neutron flux available for UCN production and prove that remote moderation in a thermal column port is a valuable option for future designs of cryogenic UCN sources. Full article
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17 pages, 4321 KiB  
Article
Theoretical Investigation of Rate Coefficients and Dynamical Mechanisms for N + N + N Three-Body Recombination Based on Full-Dimensional Potential Energy Surfaces
by Chong Xu, Zhenxuan Wei, Huayu Hu, Xixi Hu and Daiqian Xie
Molecules 2024, 29(20), 4933; https://doi.org/10.3390/molecules29204933 - 18 Oct 2024
Viewed by 695
Abstract
Three-body recombination reactions, in which two particles form a bound state while a third one bounces off after the collision, play significant roles in many fields, such as cold and ultracold chemistry, astrochemistry, atmospheric physics, and plasma physics. In this work, the dynamics [...] Read more.
Three-body recombination reactions, in which two particles form a bound state while a third one bounces off after the collision, play significant roles in many fields, such as cold and ultracold chemistry, astrochemistry, atmospheric physics, and plasma physics. In this work, the dynamics of the recombination reaction for the N3 system over a wide temperature range (5000–20,000 K) are investigated in detail using the quasi-classical trajectory (QCT) method based on recently developed full-dimensional potential energy surfaces. The recombination products are N2(X) + N(4S) in the 14A″ state, N2(A) + N(4S) in the 24A″ state, and N2(X) + N(2D) in both the 12A″ and 22A″ states. A three-body collision recombination model involving two sets of relative translational energies and collision parameters and a time-delay parameter is adopted in the QCT calculations. The recombination process occurs after forming an intermediate with a certain lifetime, which has a great influence on the recombination probability. Recombination processes occurring through a one-step three-body collision mechanism and two distinct two-step binary collision mechanisms are found in each state. And the two-step exchange mechanism is more dominant than the two-step transfer mechanism at higher temperatures. N2(X) formed in all three related states is always the major recombination product in the temperature range from 5000 K to 20,000 K, with the relative abundance of N2(A) increasing as temperature decreases. After hyperthermal collisions, the formed N2(X/A) molecules are distributed in highly excited rotational and vibrational states, with internal energies mainly distributed near the dissociation threshold. Additionally, the rate coefficients for this three-body recombination reaction in each state are determined and exhibit a negative correlation with temperature. The dynamic insights presented in this work might be very useful to further simulate non-equilibrium dynamic processes in plasma physics involving N3 systems. Full article
(This article belongs to the Special Issue Molecular Dynamics Study on Chemical Reactions)
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