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Journal articles on the topic 'Non-equilibrium energies'

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Author: Grafiati

Published: 10 December 2022

Last updated: 28 January 2023

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1

Dellago, Christoph, and Gerhard Hummer. "Computing Equilibrium Free Energies Using Non-Equilibrium Molecular Dynamics." Entropy 16, no. 1 (December 27, 2013): 41–61. http://dx.doi.org/10.3390/e16010041.

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2

Ross, David, Elizabeth A. Strychalski, Christopher Jarzynski, and Samuel M. Stavis. "Equilibrium free energies from non-equilibrium trajectories with relaxation fluctuation spectroscopy." Nature Physics 14, no. 8 (May 28, 2018): 842–47. http://dx.doi.org/10.1038/s41567-018-0153-5.

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3

Suman Kalyan, M., G. Anjan Prasad, V. S. S. Sastry, and K. P. N. Murthy. "A note on non-equilibrium work fluctuations and equilibrium free energies." Physica A: Statistical Mechanics and its Applications 390, no. 7 (April 2011): 1240–47. http://dx.doi.org/10.1016/j.physa.2010.11.018.

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4

Liewen, Chen, Ge Lingxiao, Zhang Xiaodong, and Zhang Fengshou. "Isospin equilibrium and non-equilibrium in heavy-ion collisions at intermediate energies." Journal of Physics G: Nuclear and Particle Physics 23, no. 2 (February 1, 1997): 211–18. http://dx.doi.org/10.1088/0954-3899/23/2/008.

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5

Grudzevich, O., S. Yavshits, and Y. Martirosyan. "Non-equilibrium nucleon spectra from reactions at intermediate energies." Radiation Protection Dosimetry 126, no. 1-4 (May 13, 2007): 101–3. http://dx.doi.org/10.1093/rpd/ncm021.

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6

VOSKRESENSKY, D. N., D. BLASCHKE, G. RÖPKE, and H. SCHULZ. "NON-EQUILIBRIUM APPROACH TO DENSE HADRONIC MATTER." International Journal of Modern Physics E 04, no. 01 (March 1995): 1–45. http://dx.doi.org/10.1142/s021830139500002x.

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A general approach to the kinetics of a hadronic many-particle system is formulated employing a nonequilibrium diagram technique. The investigation of medium effects is based on the analysis of the coupled set of nonequilibrium Dyson equations for the π, N, and Δ components. Some model approaches to their solution are considered. The results are applied to the study of expanding hadronic fireballs containing pions, nucleons, and deltas as produced in the course of heavy-ion collisions at energies provided by the GSI-SIS up to the CERN-SpS.

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7

Michael, Fredrick, and M. D. Johnson. "Replacing leads by self-energies using non-equilibrium Green's functions." Physica B: Condensed Matter 339, no. 1 (November 2003): 31–38. http://dx.doi.org/10.1016/s0921-4526(03)00447-2.

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8

Basilevsky, M. V., I. V. Rostov, and M. D. Newton. "A frequency-resolved cavity model (FRCM) for treating equilibrium and non-equilibrium solvation energies." Chemical Physics 232, no. 1-2 (June 1998): 189–99. http://dx.doi.org/10.1016/s0301-0104(98)00101-3.

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9

Newton, M. D., M. V. Basilevsky, and I. V. Rostov. "A frequency-resolved cavity model (FRCM) for treating equilibrium and non-equilibrium solvation energies." Chemical Physics 232, no. 1-2 (June 1998): 201–10. http://dx.doi.org/10.1016/s0301-0104(98)00102-5.

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10

Rosati, Roberto, Koloman Wagner, Samuel Brem, Raül Perea-Causín, Jonas D. Ziegler, Jonas Zipfel, Takashi Taniguchi, Kenji Watanabe, Alexey Chernikov, and Ermin Malic. "Non-equilibrium diffusion of dark excitons in atomically thin semiconductors." Nanoscale 13, no. 47 (2021): 19966–72. http://dx.doi.org/10.1039/d1nr06230a.

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Combining microscopic theory and spatiotemporal photoluminescence experiments we reveal an unconventional, time-dependent exciton diffusion in atomically thin semiconductors. This behavior originates from hot dark excitons with large excess energies.

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11

Arabi, Alya A. "Binding energies of van der Waals complexes at non-equilibrium geometries." Chemical Physics 529 (January 2020): 110545. http://dx.doi.org/10.1016/j.chemphys.2019.110545.

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12

TORRIERI, GIORGIO. "A STATISTICAL MODEL ANALYSIS OF K/π FLUCTUATIONS IN HEAVY ION COLLISIONS." International Journal of Modern Physics E 16, no. 07n08 (August 2007): 1783–89. http://dx.doi.org/10.1142/s0218301307007003.

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We briefly describe two statistical hadronization models, based respectively on the presence and absence of light quark chemical equilibrium, used to analyze particle yields in heavy ion collisions. We then try to distinguish between these models using K/π fluctuations data. We find that while the non-equilibrium model provides an acceptable description of fluctuations at top SPS and RHIC energies, both models considerably under-estimate fluctuations at low SPS energies.

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13

Attems, Maximilian, Yago Bea, Jorge Casalderrey-Solana, David Mateos, Daniel Santos-Oliván, Carlos F. Sopuerta, Miquel Triana, and Miguel Zilhão. "Paths to equilibrium in non-conformal collisions." EPJ Web of Conferences 175 (2018): 07030. http://dx.doi.org/10.1051/epjconf/201817507030.

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Ever since fast hydrodynamization has been observed in heavy ion collisions the understanding of the hot early out-of-equilibrium stage of such collisions has been a topic of intense research. We use the gauge/gravity duality to model the creation of a strongly coupled Quark-Gluon plasma in a non-conformal gauge theory. This numerical relativity study is the first non-conformal holographic simulation of a heavy ion collision and reveals the existence of new relaxation channels due to the presence of non-vanishing bulk viscosity. We study shock wave collisions at different energies in gauge theories with different degrees of non-conformality and compare three relaxation times which can occur in different orderings: the hydrodynamization time (when hydrodynamics becomes applicable), the EoSization time (when the average pressure approaches its equilibrium value) and the condensate relaxation time (when the expectation value of a scalar operator approaches its equilibrium value). We find that these processes can occur in several different orderings. In particular, the condensate can remain far from equilibrium even long after the plasma has hydrodynamized and EoSized.

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14

Iype, E., and S. Urolagin. "Machine learning model for non-equilibrium structures and energies of simple molecules." Journal of Chemical Physics 150, no. 2 (January 14, 2019): 024307. http://dx.doi.org/10.1063/1.5054968.

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15

Procacci, Piero. "I. Dissociation free energies of drug–receptor systems via non-equilibrium alchemical simulations: a theoretical framework." Physical Chemistry Chemical Physics 18, no. 22 (2016): 14991–5004. http://dx.doi.org/10.1039/c5cp05519a.

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In this contribution I critically discuss the alchemical approach for evaluating binding free energies in drug–receptor systems, placing this methodology into the broader context of non-equilibrium thermodynamics.

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16

Berinskii, I., and V. A. Kuzkin. "Equilibration of energies in a two-dimensional harmonic graphene lattice." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 378, no. 2162 (November 25, 2019): 20190114. http://dx.doi.org/10.1098/rsta.2019.0114.

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We study dynamical phenomena in a harmonic graphene (honeycomb) lattice, consisting of equal particles connected by linear and angular springs. Equations of in-plane motion for the lattice are derived. Initial conditions typical for molecular dynamic modelling are considered. Particles have random initial velocities and zero displacements. In this case, the lattice is far from thermal equilibrium. In particular, initial kinetic and potential energies are not equal. Moreover, initial kinetic energies (and temperatures), corresponding to degrees of freedom of the unit cell, are generally different. The motion of particles leads to equilibration of kinetic and potential energies and redistribution of kinetic energy among degrees of freedom. During equilibration, the kinetic energy performs decaying high-frequency oscillations. We show that these oscillations are accurately described by an integral depending on dispersion relation and polarization matrix of the lattice. At large times, kinetic and potential energies tend to equal values. Kinetic energy is partially redistributed among degrees of freedom of the unit cell. Equilibrium distribution of the kinetic energies is accurately predicted by the non-equipartition theorem. Presented results may serve for better understanding of the approach to thermal equilibrium in graphene. This article is part of the theme issue ‘Modelling of dynamic phenomena and localization in structured media (part 2)’.

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17

van Rooij, G. J., D. C. M. van den Bekerom, N. den Harder, T. Minea, G. Berden, W. A. Bongers, R. Engeln, M. F. Graswinckel, E. Zoethout, and M. C. M. van de Sanden. "Taming microwave plasma to beat thermodynamics in CO2 dissociation." Faraday Discussions 183 (2015): 233–48. http://dx.doi.org/10.1039/c5fd00045a.

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The strong non-equilibrium conditions provided by the plasma phase offer the opportunity to beat traditional thermal process energy efficiencies via preferential excitation of molecular vibrations. Simple molecular physics considerations are presented to explain potential dissociation pathways in plasma and their effect on energy efficiency. A common microwave reactor approach is evaluated experimentally with Rayleigh scattering and Fourier transform infrared spectroscopy to assess gas temperatures (exceeding 10⁴ K) and conversion degrees (up to 30%), respectively. The results are interpreted on a basis of estimates of the plasma dynamics obtained with electron energy distribution functions calculated with a Boltzmann solver. It indicates that the intrinsic electron energies are higher than is favorable for preferential vibrational excitation due to dissociative excitation, which causes thermodynamic equilibrium chemistry to dominate. The highest observed energy efficiencies of 45% indicate that non-equilibrium dynamics had been at play. A novel approach involving additives of low ionization potential to tailor the electron energies to the vibrational excitation regime is proposed.

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18

Tasnádi, Ferenc, Andrey V. Lugovskoy, Magnus Odén, and Igor A. Abrikosov. "Non-equilibrium vacancy formation energies in metastable alloys — A case study of Ti0.5Al0.5N." Materials & Design 114 (January 2017): 484–93. http://dx.doi.org/10.1016/j.matdes.2016.10.071.

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19

Spezia, Riccardo, Emilio Martínez-Nuñez, Saulo Vazquez, and William L. Hase. "Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 375, no. 2092 (March 20, 2017): 20170035. http://dx.doi.org/10.1098/rsta.2017.0035.

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In this Introduction, we show the basic problems of non-statistical and non-equilibrium phenomena related to the papers collected in this themed issue. Over the past few years, significant advances in both computing power and development of theories have allowed the study of larger systems, increasing the time length of simulations and improving the quality of potential energy surfaces. In particular, the possibility of using quantum chemistry to calculate energies and forces ‘on the fly’ has paved the way to directly study chemical reactions. This has provided a valuable tool to explore molecular mechanisms at given temperatures and energies and to see whether these reactive trajectories follow statistical laws and/or minimum energy pathways. This themed issue collects different aspects of the problem and gives an overview of recent works and developments in different contexts, from the gas phase to the condensed phase to excited states. This article is part of the themed issue ‘Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces’.

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20

Brown, I., R. Smith, and S. D. Kenny. "A ReaxFF potential for Al–ZnO systems." Modelling and Simulation in Materials Science and Engineering 30, no. 3 (March 7, 2022): 035001. http://dx.doi.org/10.1088/1361-651x/ac4a25.

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Abstract A reactive field force potential has been created in order to model the structural effects of low percentage dopant aluminium in a zinc oxide (ZnO) system. The potential’s parameters were fitted to configurations computed with density functional theory: binding energies were considered for surface structures and for Al in ZnO bulk crystals. Energies for Zn–Al alloys were also considered. Forces were fit to zero for all equilibrium structures and were also fitted for some non-equilibrium structures. As a first application of the model, the energetic deposition (0.1–40 eV) of an aluminium atom onto the polar surface of a ZnO ( 000 1 ¯ ) is considered. For low energies the Al atom attaches to two preferred sites on the surface but as the energy increases above ≈15 eV subplantation is preferred at near normal incidence, with high diffusion barriers between stable sites. At these energies, reflection of the Al atom occurs at incident angles above ≈ 55 ° .

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21

Agrawal, Ashutosh. "Mechanics of membrane–membrane adhesion." Mathematics and Mechanics of Solids 16, no. 8 (May 13, 2011): 872–86. http://dx.doi.org/10.1177/1081286511401364.

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Curvature elasticity is used to derive the equilibrium conditions that govern the mechanics of membrane–membrane adhesion. These include the Euler–Lagrange equations and the interface conditions which are derived here for the most general class of strain energies permissible for fluid surfaces. The theory is specialized for homogeneous membranes with quadratic ‘Helfrich’-type energies with non-uniform spontaneous curvatures. The results are employed to solve four-point boundary value problems that simulate the equilibrium shapes of lipid vesicles that adhere to each other. Numerical studies are conducted to investigate the effect of relative sizes, osmotic pressures, and adhesion-induced spontaneous curvature on the morphology of adhered vesicles.

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22

Choi, Myung Sik, Han Gil Na, Changhyun Jin, and Kyu Hyoung Lee. "Extended Energy Conservation Law in Alloys: the Absence of Energy Non-Equilibrium." Korean Journal of Metals and Materials 58, no. 8 (August 5, 2020): 566–72. http://dx.doi.org/10.3365/kjmm.2020.58.8.566.

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Assuming that many of the materials produced in a non-equilibrium state remain unchanged, an extended space–energy conservation law was proposed based on the existing energy conservation law. In the present study, by analyzing the well developed equilibrium binary phase diagram of iron (Fe) – carbon (C), we show that energy non-equilibrium microstructures can appear as a part of the equilibrium between the space energy and the mass energy. The correlation between these two energies is objectively and logically explained via (1) one-to-one correspondences between the equilibrium and non-equilibrium phases based on the binary Fe–C phase diagram and (2) the heat-treated Fe–C phases with the spatial energy represented by temperature. Additionally, we found that the morphological and microstructural changes in non-equilibrium states could be consistently explained using the extended energy law as a major premise. This suggests that material factors such as size, distribution, and the shape of materials, which appear to have no energy transfer, are all formed to balance the energy equilibrium with the spatial energy surrounding the materials. Thus, an extended energy conservation law, which can control mass through space or vice versa, can provide a comprehensive logical framework for analyzing various unsolved physicochemical phenomena.

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23

Arabi, Alya A. "Evaluating dispersion forces for optimization of van der Waals complexes using a non-empirical functional." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 374, no. 2080 (November 13, 2016): 20160145. http://dx.doi.org/10.1098/rsta.2016.0145.

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Modelling dispersion interactions with traditional density functional theory (DFT) is a challenge that has been extensively addressed in the past decade. The exchange-dipole moment (XDM), among others, is a non-empirical add-on dispersion correction model in DFT. The functional PW86+PBE+XDM for exchange, correlation and dispersion, respectively, compromises an accurate functional for thermochemistry and for van der Waals (vdW) complexes at equilibrium and non-equilibrium geometries. To use this functional in optimizing vdW complexes, rather than computing single point energies, it is necessary to evaluate accurate forces. The purpose of this paper is to validate that, along the potential energy surface, the distance at which the energy is minimum is commensurate with the distance at which the forces vanish to zero. This test was validated for 10 rare gas diatomic molecules using various integration grids and different convergence criteria. It was found that the use of either convergence criterion, 10 −6 or 10 −8 , in Gaussian09, does not affect the accuracy of computed optimal distances and binding energies. An ultra-fine grid needs to be used when computing accurate energies using generalized gradient approximation functionals. This article is part of the themed issue ‘Multiscale modelling at the physics–chemistry–biology interface’.

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24

Agarwal, Avinash, I. A. Rizvi, and A. K. Chaubey. "Non-equilibrium emission of neutrons in α-particle induced reactions with holmium." Canadian Journal of Physics 86, no. 3 (March 1, 2008): 495–500. http://dx.doi.org/10.1139/p07-133.

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The stacked-foil activation technique followed by off line high-purity Ge γ-ray spectroscopy was used for the measurement of the excitation functions for energies up to 50 MeV for the 165Ho(α, 2n) 167Tm, 165Ho(α, 3n) 166Tm, and 165Ho(α, 4n) 165Tm reactions. The measured excitation functions were compared with theoretical predications considering equilibrium as well as pre-equilibrium reaction mechanisms according to the geometry-dependent hybrid (GDH) model of Blann using computer code ALICE-91. The high-energy parts of the excitation functions are due to the pre-equilibrium reaction mechanism, while the low-energy parts are mediated by compound-nucleus decay. It was found that the compound-nucleus-decay mechanism alone is unable to explain the experimental trend of our data. The pre-equilibrium fraction was also calculated. PACS Nos.: 22.55.–e, 27.60.+j

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25

Kubis, Tillmann, Yu He, Robert Andrawis, and Gerhard Klimeck. "General Retarded Contact Self-energies in and beyond the Non-equilibrium Green's Functions Method." Journal of Physics: Conference Series 696 (March 2016): 012019. http://dx.doi.org/10.1088/1742-6596/696/1/012019.

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26

Tang, Yifeng, and Rayhaneh Akhavan. "Computations of equilibrium and non-equilibrium turbulent channel flows using a nested-LES approach." Journal of Fluid Mechanics 793 (March 22, 2016): 709–48. http://dx.doi.org/10.1017/jfm.2016.137.

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A new nested-LES approach for computation of high Reynolds number, equilibrium, and non-equilibrium, wall-bounded turbulent flows is presented. The method couples coarse-resolution LES in the full computational domain with fine-resolution LES in a minimal flow unit to retain the accuracy of well-resolved LES throughout the computational domain, including in the near-wall region, while significantly reducing the computational cost. The two domains are coupled by renormalizing the instantaneous velocity fields in each domain dynamically during the course of the simulation to match the wall-normal profiles of single-time, ensemble-averaged kinetic energies of the components of ‘mean’ and fluctuating velocities in the inner layer to those of the minimal flow unit, and in the outer layer to those of the full domain. This simple renormalization procedure is shown to correct the energy spectra and wall shear stresses in both domains, thus leading to accurate turbulence statistics. The nested-LES approach has been applied to computation of equilibrium turbulent channel flow at $Re_{{\it\tau}}\approx 1000$, 2000, 5000, 10 000, and non-equilibrium, strained turbulent channel flow at $Re_{{\it\tau}}\approx 2000$. In both flows, nested-LES predicts the skin friction coefficient, first- and higher-order turbulence statistics, spectra and structure of the flow in agreement with available DNS and experimental data. Nested-LES can be applied to any flow with at least one direction of local or global homogeneity, while reducing the required number of grid points from $O(Re_{{\it\tau}}^{2})$ of conventional LES to $O(\log Re_{{\it\tau}})$ or $O(Re_{{\it\tau}})$ in flows with two or one locally or globally homogeneous directions, respectively.

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27

Panchenko, O. F., and L. K. Panchenko. "Relaxation of Highly Non Equilibrium Charge Carriers in Crystals by Low-Energy Electron Influence." Solid State Phenomena 115 (August 2006): 261–66. http://dx.doi.org/10.4028/www.scientific.net/ssp.115.261.

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The cascade process describing the energy loss and relaxation or multiplication of highly non-equilibrium secondary electrons and holes in crystalline platinum irradiated by lowenergy electrons is studied. The pair-creation scattering rates are evaluated in the framework of the statistical model taking into account the electron band structure of platinum. Kinetic equations for the excited electron and hole energy distributions are solved numerically in the isotropic scattering approximation for some primary (excitation) energies Ep which do not exceed the plasma energy.

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28

Vorobjev, Alexander, Aleksandr Ponomarev, and Aleksei N. Lachinov. "Study of Current-Voltage Characteristics of Electroactive Polymers Placed in Non-Equilibrium Thermodynamic Conditions." Materials Science Forum 845 (March 2016): 219–23. http://dx.doi.org/10.4028/www.scientific.net/msf.845.219.

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The article proposes a method of studying the localized states (“traps”) in the band gap of dielectrics. The method combines both the method of current-voltage characteristics and the method of thermally stimulated currentIt is intended to use the method for analyzing the materials, in which trapping states are quasi-continuously distributed. The article gives an example of using the method for studying of the advanced polymer material - polydiphenylenephthalide. It presents calculation of values of the activation energies and the depth of the traps. The results are compared with the data obtained by traditional methods.

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29

PUGLIESE, D., JORGE A. RUEDA, R. RUFFINI, and S. S. XUE. "A GENERAL RELATIVISTIC THOMAS FERMI TREATMENT OF NEUTRON STAR CORES II: GENERALIZED FERMI ENERGIES AND BETA EQUILIBRIUM." International Journal of Modern Physics: Conference Series 12 (January 2012): 198–202. http://dx.doi.org/10.1142/s2010194512006381.

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We formulate the set of self-consistent ground-state equilibrium equations of a system of degenerate neutrons, protons and electrons in beta equilibrium taking into account quantum statistics, electro-weak, and strong interactions, within the framework of general relativity. The strong interaction between nucleons is modeled through sigma-omega-rho meson exchange in the context of the extended Walecka model, all duly expressed in general relativity. We demonstrate that, as in the non-interacting case, the thermodynamic equilibrium condition given by the constancy of the Fermi energy of each particle-specie can be properly generalized to include the contribution of all fields.

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30

Dzifčáková, Elena, and Jaroslav Dudík. "Non-equilibrium ionization by a periodic electron beam." Astronomy & Astrophysics 610 (February 2018): A67. http://dx.doi.org/10.1051/0004-6361/201731744.

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Context. Transition region (TR) spectra typically show the Si IV 1402.8 Å line to be enhanced by a factor of 5 or more compared to the neighboring O IV 1401.2 Å, contrary to predictions of ionization equilibrium models and the Maxwellian distribution of particle energies. Non-equilibrium effects in TR spectra are therefore expected. Aims. To investigate the combination of non-equilibrium ionization and high-energy particles, we apply the model of the periodic electron beam, represented by a κ-distribution that recurs at periods of several seconds, to plasma at chromospheric temperatures of 104 K. This simple model can approximate a burst of energy release involving accelerated particles. Methods. Instantaneous time-dependent charge states of silicon and oxygen were calculated and used to synthesize the instantaneous and period-averaged spectra of Si IV and O IV. Results. The electron beam drives the plasma out of equilibrium. At electron densities of Ne = 1010 cm−3, the plasma is out of ionization equilibrium at all times in all cases we considered, while for a higher density of Ne = 1011 cm−3, ionization equilibrium can be reached toward the end of each period, depending on the conditions. In turn, the character of the period-averaged synthetic spectra also depends on the properties of the beam. While the case of κ = 2 results in spectra with strong or even dominant O IV, higher values of κ can approximate a range of observed TR spectra. Spectra similar to typically observed spectra, with the Si IV 1402.8 Å line about a factor 5 higher than O IV 1401.2 Å, are obtained for κ = 3. An even higher value of κ = 5 results in spectra that are exclusively dominated by Si IV, with negligible O IV emission. This is a possible interpretation of the TR spectra of UV (Ellerman) bursts, although an interpretation that requires a density that is 1–3 orders of magnitude lower than for equilibrium estimates.

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31

Chen, Jia, Jian Deng, Zebo Tang, Zhangbu Xu, and Li Yi. "Early strangeness freeze-out from RHIC BES to LHC." EPJ Web of Conferences 259 (2022): 11001. http://dx.doi.org/10.1051/epjconf/202225911001.

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In this talk, we investigate the collision energy and particle species dependence of kinetic freeze-out properties in relativistic heavy ion collisions from √SNN = 7.7 - 200 GeV at Relativistic Heavy Ion Collider (RHIC) and 2.76 TeV at the Large Hadron Collider (LHC) with Tsallis Blast-Wave (TBW) model. Strangeness and non-strange particles show a similar radial flow, while the strange hadrons have higher temperature and smaller non-equilibrium degree. Strangeness approaches equilibrium more quickly than non-strange particles from peripheral to central collisions. The kinetic freeze-out temperature of non-strange particles in central collisions decreases from RHIC to LHC energies, while strangeness does not show this behavior. Finally we discuss the system bulk viscosity dependence on collision energy.

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32

Barker, John R., and Antonio Martinez. "Self-energy Models for Scattering in Semiconductor Nanoscale Devices: Causality Considerations and the Spectral Sum Rule." MRS Proceedings 1551 (2013): 17–22. http://dx.doi.org/10.1557/opl.2013.898.

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ABSTRACTThe modelling of of silicon gate-all-around nanowire transistors by non-equilibrium Green function methods requires the computation of self-energies for inelastic electron-phonon interactions. It is shown that many approximations designed to reduce numerical complexityto these self-energies in fact fail because they do not satisfy appropriate causality conditions. Four familiar approximations are discussed and their failures resolved. It is also shown that a condition for the spectral density sum rule to hold (and hence accurate density of states in energy) depends on a simple causality condition.

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33

Dzifčáková, Elena, and Jaroslav Dudík. "Updated calculations of the ionization equilibrium for the non-Maxwellian electron n-distributions in solar flares." Proceedings of the International Astronomical Union 11, S320 (August 2015): 243–45. http://dx.doi.org/10.1017/s1743921316002167.

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AbstractThe assumption of an equilibrium (Maxwellian) distribution of electron energies cannot explain observed high intensities of the Si XIId satellite lines relative to the Si XIII allowed lines during the flares. However, the presence of n-distribution with a higher and narrower shape than the Maxwellian one is able to explain this behavior. We calculated the ionization equilibrium for the non-thermal n-distributions using the latest atomic data for each element up to the proton number of 30. Significant changes in the shape and maxima of the ion abundance peak occur and can strongly influence the temperature diagnostics.

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34

Radchenko, Taras M., Valentin A. Tatarenko, and Helena Zapolsky. "Statistical Thermodynamics and Ordering Kinetics of D0₁₉-Type Phase: Application of the Models for H.C.P.-Ti–Al Alloy." Solid State Phenomena 138 (March 2008): 283–302. http://dx.doi.org/10.4028/www.scientific.net/ssp.138.283.

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Using the self-consistent field approximation, the static concentration waves approach and the Onsager-type kinetics equations, the descriptions of both the statistical thermodynamics and the kinetics of an atomic ordering of D019 phase are developed and applied for h.c.p.-Ti–Al alloy. The model of order–disorder phase transformation describes the phase transformation of h.c.p. solid solution into the D019 phase. Interatomic-interaction parameters are estimated for both approximations: one supposes temperature-independent interatomic-interaction parameters, while the other one includes the temperature dependence of interchange energies for Ti–Al alloy. The partial Ti–Al phase diagrams (equilibrium compositions of the coexistent ordered α2-phase and disordered α-phase) are evaluated for both cases. The equation for the time dependence of D019- type long-range order (LRO) parameter is analyzed. The curves (showing the LRO parameter evolution) are obtained numerically for both temperature-independent interaction energies and temperature-dependent ones. Temperature dependence of the interatomic-interaction energies accelerates the LRO relaxation and diminishes a spread of the values of instantaneous and equilibrium LRO parameters versus the temperature. Both statistical-thermodynamics and kinetics results show that equilibrium LRO parameter for a non-stoichiometry (where an atomic fraction of alloying component is more than 0.25) can be higher than for a stoichiometry at high temperatures. The experimental phase diagram confirms the predicted (ordered or disordered) states for h.c.p.-Ti– Al.

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35

Husidic, Edin, Klaus Scherer, Marian Lazar, Horst Fichtner, and Stefaan Poedts. "Toward a Realistic Evaluation of Transport Coefficients in Non-equilibrium Space Plasmas." Astrophysical Journal 927, no. 2 (March 1, 2022): 159. http://dx.doi.org/10.3847/1538-4357/ac4af4.

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Abstract Recent studies have outlined the interest for the evaluation of transport coefficients in space plasmas, where the observed velocity distributions of plasma particles are conditioned not only by the binary collisions, e.g., at low energies, but also by the energization of particles from their interaction with wave turbulence and fluctuations, generating the suprathermal kappa-distributed populations. This paper provides a first estimate of the main transport coefficients based on regularized kappa distributions, which, unlike standard kappa distributions (SKDs), enable macroscopic parameterization without mathematical divergences or physical inconsistencies. All transport coefficients derived here, i.e., the diffusion and mobility coefficients, electric conductivity, thermoelectric coefficient, and thermal conductivity, are finite and well defined for all values of κ > 0. Moreover, for low values of κ (i.e., below the SKD poles), the transport coefficients can be orders of magnitudes higher than the corresponding Maxwellian limits, meaning that significant underestimations can be made if suprathermal electrons are ignored.

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36

Shaw, Robert, and J. Hill. "A Simple Model for Halogen Bond Interaction Energies." Inorganics 7, no. 2 (February 10, 2019): 19. http://dx.doi.org/10.3390/inorganics7020019.

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Halogen bonds are prevalent in many areas of chemistry, physics, and biology. We present a statistical model for the interaction energies of halogen-bonded systems at equilibrium based on high-accuracy ab initio benchmark calculations for a range of complexes. Remarkably, the resulting model requires only two fitted parameters, X and B—one for each molecule—and optionally the equilibrium separation, R e , between them, taking the simple form E = X B / R e n . For n = 4 , it gives negligible root-mean-squared deviations of 0.14 and 0.28 kcal mol - 1 over separate fitting and validation data sets of 60 and 74 systems, respectively. The simple model is shown to outperform some of the best density functionals for non-covalent interactions, once parameters are available, at essentially zero computational cost. Additionally, we demonstrate how it can be transferred to completely new, much larger complexes and still achieve accuracy within 0.5 kcal mol - 1 . Using a principal component analysis and symmetry-adapted perturbation theory, we further show how the model can be used to predict the physical nature of a halogen bond, providing an efficient way to gain insight into the behavior of halogen-bonded systems. This means that the model can be used to highlight cases where induction or dispersion significantly affect the underlying nature of the interaction.

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37

KIRK, WILLIAM R. "THE STEADY-STATE, ERGODICITY, AND TIME-ORDERING IN SIMULATIONS ON FAMILIES OF CHEMICAL REACTIONS." Journal of Theoretical and Computational Chemistry 04, no. 02 (June 2005): 475–92. http://dx.doi.org/10.1142/s0219633605001659.

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The free energy perturbation technique employing molecular dynamics simulations is more powerful than may be at first apparent. Intrinsically, one can obtain energies and possibly other expectation values even under decidedly non-equilibrium conditions. Interesting questions are thereby raised about irreversible processes, ergodicity, and time-ordering. Techniques and formulas are presented herein with which to extend the power of simulations into the far-from-equilibrium regime to identify "natural" steady-state regimes, where, ordinarily, one would expect the effects of nonergodicity to limit the utility of such simulations.

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38

D’yachenko, Alexander T., and Ivan A. Mitropolsky. "Emission of high energy particles in heavy ion collisions and a non-equilibrium equation of state." EPJ Web of Conferences 204 (2019): 03018. http://dx.doi.org/10.1051/epjconf/201920403018.

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A hydrodynamic approach with a non-equilibrium equation of state is used to describe the collisions of heavy ions at medium and intermediate energies. In the development of this approach, with the inclusion of nuclear viscosity effects and the introduction of an amendment to the microcanonical distribution, the double differential cross sections of proton emission in collisions of different nuclei are calculated, which are in agreement with the available experimental data on the emission of high-energy particles, including the cumulative spectral region.

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39

Danehkar, A., M. S. Oey, and W. J. Gray. "Hydrodynamic Simulations and Time-dependent Photoionization Modeling of Starburst-driven Superwinds." Proceedings of the International Astronomical Union 16, S362 (June 2020): 64–69. http://dx.doi.org/10.1017/s1743921322001570.

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AbstractThermal energies deposited by OB stellar clusters in starburst galaxies lead to the formation of galactic superwinds. Multi-wavelength observations of starburst-driven superwinds pointed at complex thermal and ionization structures which cannot adequately be explained by simple adiabatic assumptions. In this study, we perform hydrodynamic simulations of a fluid model coupled to radiative cooling functions, and generate time-dependent non-equilibrium photoionization models to predict physical conditions and ionization structures of superwinds using the maihem atomic and cooling package built on the program flash. Time-dependent ionization states and physical conditions produced by our simulations are used to calculate the emission lines of superwinds for various parameters, which allow us to explore implications of non-equilibrium ionization for starburst regions with potential radiative cooling.

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40

Schulz, P., and G. Wolschin. "Diffusion-model analysis of pPb and PbPb collisions at LHC energies." Modern Physics Letters A 33, no. 17 (June 7, 2018): 1850098. http://dx.doi.org/10.1142/s0217732318500980.

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We present an analysis of centrality-dependent pseudorapidity distributions of produced charged hadrons in pPb and PbPb collisions at the Large Hadron Collider (LHC) energy of [Formula: see text] = 5.02 TeV, and of minimum-bias pPb collisions at 8.16 TeV within the non-equilibrium-statistical relativistic diffusion model (RDM). In a three-source approach, the role of the fragmentation sources is emphasized. Together with the Jacobian transformation from rapidity to pseudorapidity and the limiting fragmentation conjecture, these are essential for modeling the centrality dependence. For central PbPb collisions, a prediction at the projected FCC energy of [Formula: see text] = 39 TeV is made.

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41

Lee, Jong-Won, Gyeongbo Kang, Minju Kim, Minseok Kim, Sang Han Park, Soonnam Kwon, Seonghyeok Yang, and Byoung Ick Cho. "Femtosecond soft X-ray absorption spectroscopy of warm dense matter at the PAL-XFEL." Journal of Synchrotron Radiation 27, no. 4 (May 19, 2020): 953–58. http://dx.doi.org/10.1107/s160057752000524x.

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Free-electron laser pulse-based X-ray absorption spectroscopy measurements on warm dense copper are presented. The incident X-ray pulse energies were measured with a detector assembly consisting of a photocathode membrane and microchannel plates, and the transmitted energies were measured simultaneously with a photodiode detector. The precision of the absorption measurements was evaluated. For a warm dense copper foil irradiated by an intense femtosecond laser pulse, the enhanced X-ray absorption below the L 3-edge, followed by the rapid evolution of highly excited Fermi liquid within a picosecond, were successfully measured. This result demonstrates a unique capability to study femtosecond non-equilibrium electron–hole dynamics in extreme states of matter.

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42

Ning, Hong Long, Lin Feng Lan, Lei Wang, Jun Biao Peng, Zhi Jian Peng, and Ju Sheng Ma. "Interface Reaction Thermodynamics of AgCuTi Brazing Filler Metal and Alumina Ceramic." Advanced Materials Research 936 (June 2014): 1239–46. http://dx.doi.org/10.4028/www.scientific.net/amr.936.1239.

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In this work, the interface reaction between Al2O3 ceramic and Ag70.5Cu27.5Ti2 brazing filler metal at 845-860°C was investigated. Based on the data of thermodynamics and kinetics, the Gibbs free energies of the main interface reactions in the real brazing system condition were calculated. But the values of normal equilibrium reaction condition and the real interface reaction brazing system were different; and the main influential factor was the brazing temperature, and the system vacuum of brazing condition can lead the change of equilibrium constant (Kα). The results revealed that the high temperature and vacuum active brazing is a non-equilibrium interface reaction especially to titanium alloy, the vacuum and alloy liquid solution are beneficial to the brazing process, and the by-product formation of titanium-oxygen are affected by the diffusion process.

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43

Lechner, Wolfgang, and Christoph Dellago. "On the efficiency of path sampling methods for the calculation of free energies from non-equilibrium simulations." Journal of Statistical Mechanics: Theory and Experiment 2007, no. 04 (April 2, 2007): P04001. http://dx.doi.org/10.1088/1742-5468/2007/04/p04001.

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44

VILELA MENDES, R. "ERGODIC MOTION AND NEAR COLLISIONS IN A COULOMB SYSTEM." Modern Physics Letters B 05, no. 17 (July 20, 1991): 1179–90. http://dx.doi.org/10.1142/s0217984991001441.

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A many-particle system with positive and negative charged species, interacting through Coulomb forces and undergoing classical ergodic motion, is considered. The rate of dose encounters of two like charged particles at low energies is shown to be controlled by three-body near collisions. The rate of near collisions, under ergodic motion, is found to be fairly large. Possible implications for the occurrence of fusion events, under non-equilibrium conditions, are discussed.

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45

BELVEDERE, RICCARDO, JORGE ARMANDO RUEDA, and REMO RUFFINI. "MASS, RADIUS AND MOMENT OF INERTIA OF NEUTRON STARS." International Journal of Modern Physics E 20, supp01 (December 2011): 208–13. http://dx.doi.org/10.1142/s021830131104027x.

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We construct the ground-state equilibrium configurations of neutron star cores. The system of equilibrium equations, taking into account quantum statistics, electro-weak, and strong interactions, is formulated within the framework of general relativity both in the rotating and non-rotating spherically symmetric case. The core is assumed to be composed of interacting degenerate neutrons, protons and electrons in beta equilibrium. The strong interaction between nucleons is mediated by the sigma-omega-rho virtual mesons. The mass-radius relation for neutron star cores is obtained for various parametrizations of the nuclear model. The equilibrium conditions are given by our recently developed theoretical framework based on the Einstein-Maxwell-Thomas-Fermi equations along with the constancy of the general relativistic Fermi energies of particles, the "Klein potentials", throughout the configuration. These equations are here solved numerically in the case of zero temperatures and for selected parameterizations of the nuclear model. We present here the new neutron star mass-radius relation.

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46

Soloveva, Olga, Pierre Moreau, and Elena Bratkovskaya. "QCD at finite chemical potential in and out-of equilibrium." Physica Scripta 96, no. 12 (November 30, 2021): 124067. http://dx.doi.org/10.1088/1402-4896/ac3c10.

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Abstract We review the transport properties of the strongly interacting quark-gluon plasma (QGP) created in heavy-ion collisions at ultrarelativistic energies, i.e. out-of equilibrium, and compare them to the equilibrium properties. The description of the strongly interacting (non-perturbative) QGP in equilibrium is based on the effective propagators and couplings from the Dynamical QuasiParticle Model (DQPM) that is matched to reproduce the equation-of-state of the partonic system above the deconfinement temperature T c from lattice QCD. We study the transport coefficients such as the ratio of shear viscosity and bulk viscosity over entropy density, diffusion coefficients, electric conductivity etc versus temperature T and baryon chemical potential μ B . Based on a microscopic transport description of heavy-ion collisions we, furthermore, discuss which observables are sensitive to the QGP formation and its properties.

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47

Lang, Peter, Yao V. Shan, and Ernst Kozeschnik. "The Life-Time of Structural Vacancies in the Presence of Solute Trapping." Materials Science Forum 794-796 (June 2014): 963–70. http://dx.doi.org/10.4028/www.scientific.net/msf.794-796.963.

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Vacancies are the simplest type of lattice defect. However, they play a major role in the kinetics of diffusional processes, such as solid-state precipitation, where mass transport is directly proportional to the concentration of vacancies. We present a physical modelling framework, where we simulate the evolution of excess vacancies on the example of Al-alloys during simplified time-temperature treatments. Interaction energies between solute atoms and vacancies are evaluated by first-principle analysis. Assuming that the escape of vacancies from existing traps is dependent on temperature and binding energies, we explore the life-time of non-equilibrium vacancies and the natural and artificial aging response of Al alloys. The predictions of the model are finally compared to experimental data.

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48

Garbacz, C., W. T. Maier, J. B. Scoggins, T. D. Economon, T. Magin, J. J. Alonso, and M. Fossati. "Shock interactions in inviscid air and $$\hbox {CO}_2$$–$$\hbox {N}_2$$ flows in thermochemical non-equilibrium." Shock Waves 31, no. 3 (April 2021): 239–53. http://dx.doi.org/10.1007/s00193-021-00999-8.

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AbstractThe present study aims at providing insights into shock wave interference patterns in gas flows when a mixture different than air is considered. High-energy non-equilibrium flows of air and $$\hbox {CO}_2$$ CO 2 –$$\hbox {N}_2$$ N 2 over a double-wedge geometry are studied numerically. The impact of freestream temperature on the non-equilibrium shock interaction patterns is investigated by simulating two different sets of freestream conditions. To this purpose, the SU2 solver has been extended to account for the conservation of chemical species as well as multiple energies and coupled to the Mutation++ library (Multicomponent Thermodynamic And Transport properties for IONized gases in C++) that provides all the necessary thermochemical properties of the mixture and chemical species. An analysis of the shock interference patterns is presented with respect to the existing taxonomy of interactions. A comparison between calorically perfect ideal gas and non-equilibrium simulations confirms that non-equilibrium effects greatly influence the shock interaction patterns. When thermochemical relaxation is considered, a type VI interaction is obtained for the $$\hbox {CO}_2$$ CO 2 -dominated flow, for both freestream temperatures of 300 K and 1000 K; for air, a type V six-shock interaction and a type VI interaction are obtained, respectively. We conclude that the increase in freestream temperature has a large impact on the shock interaction pattern of the air flow, whereas for the $$\hbox {CO}_2$$ CO 2 –$$\hbox {N}_2$$ N 2 flow the pattern does not change.

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Adams, Stefan, Nicolas Dirr, Mark Peletier, and Johannes Zimmer. "Large deviations and gradient flows." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 371, no. 2005 (December 28, 2013): 20120341. http://dx.doi.org/10.1098/rsta.2012.0341.

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In recent work we uncovered intriguing connections between Otto’s characterization of diffusion as an entropic gradient flow on the one hand and large-deviation principles describing the microscopic picture (Brownian motion) on the other. In this paper, we sketch this connection, show how it generalizes to a wider class of systems and comment on consequences and implications. Specifically, we connect macroscopic gradient flows with large-deviation principles, and point out the potential of a bigger picture emerging: we indicate that, in some non-equilibrium situations, entropies and thermodynamic free energies can be derived via large-deviation principles. The approach advocated here is different from the established hydrodynamic limit passage but extends a link that is well known in the equilibrium situation.

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50

Mohanakumar, Shilpa, Namkyu Lee, and Simone Wiegand. "Complementary Experimental Methods to Obtain Thermodynamic Parameters of Protein Ligand Systems." International Journal of Molecular Sciences 23, no. 22 (November 17, 2022): 14198. http://dx.doi.org/10.3390/ijms232214198.

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In recent years, thermophoresis has emerged as a promising tool for quantifying biomolecular interactions. The underlying microscopic physical effect is still not understood, but often attributed to changes in the hydration layer once the binding occurs. To gain deeper insight, we investigate whether non-equilibrium coefficients can be related to equilibrium properties. Therefore, we compare thermophoretic data measured by thermal diffusion forced Rayleigh scattering (TDFRS) (which is a non-equilibrium process) with thermodynamic data obtained by isothermal titration calorimetry (ITC) (which is an equilibrium process). As a reference system, we studied the chelation reaction between ethylenediaminetetraacetic acid (EDTA) and calcium chloride (CaCl2) to relate the thermophoretic behavior quantified by the Soret coefficient ST to the Gibb’s free energy ΔG determined in the ITC experiment using an expression proposed by Eastman. Finally, we have studied the binding of the protein Bovine Carbonic Anhydrase I (BCA I) to two different benzenesulfonamide derivatives: 4-fluorobenzenesulfonamide (4FBS) and pentafluorobenzenesulfonamide (PFBS). For all three systems, we find that the Gibb’s free energies calculated from ST agree with ΔG from the ITC experiment. In addition, we also investigate the influence of fluorescent labeling, which allows measurements in a thermophoretic microfluidic cell. Re-examination of the fluorescently labeled system using ITC showed a strong influence of the dye on the binding behavior.

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