A multiple-relaxation-time discrete Boltzmann model (DBM) is developed for compressible thermal reactive flows. A unified Boltzmann equation set is solved for hydrodynamic and thermodynamic quantities as well as higher order kinetic moments. The collision, reaction, and force terms are uniformly calculated with a matrix inversion method, which is physically accurate, numerically efficient, and convenient for coding. Via the Chapman-Enskog analysis, the DBM is demonstrated to recover reactive Navier-Stokes (NS) equations in the hydrodynamic limit. Both specific heat ratio and Prandtl number are adjustable. Moreover, it provides quantification of hydrodynamic and thermodynamic nonequilibrium effects beyond the NS equations. The capability of the DBM is demonstrated through simulations of chemical reactions in the free falling process, sound wave, thermal Couette flow, and steady and unsteady detonation cases. Moreover, nonequilibrium effects on the predicted physical quantities in unsteady combustion are quantified via the DBM. It is demonstrated that nonequilibrium effects suppress detonation instability and dissipate small oscillations of fluid flows.
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http://dx.doi.org/10.1103/PhysRevE.99.012142 | DOI Listing |
Ecol Lett
January 2025
UMR CNRS 7058 « Ecologie et Dynamique Des Systèmes Anthropisés » (EDYSAN), Université de Picardie Jules Verne, Amiens Cedex, France.
Previous studies have demonstrated legacy effects of current species distributions to past environmental conditions, but the temporal extent of such time lag dynamics remains unknown. Here, we have developed a non-equilibrium Species Distribution Modelling (SDM) approach quantifying the temporal extent that must be taken into account to capture 95% of the effect that a given time series of past environmental conditions has on the current distribution of a species. We applied this approach on the distribution of 92 European forest birds in response to past trajectories of change in forest cover and climate.
View Article and Find Full Text PDFEntropy (Basel)
December 2024
Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA.
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.
View Article and Find Full Text PDFJ Phys Chem Lett
January 2025
School of Physics, Nankai University, Tianjin 300071, China.
CdZnTe (CZT) has garnered substantial attention due to its outstanding performance in room-temperature semiconductor radiation detectors, where carrier transport properties are critical for assessing the detector performance. However, due to the complexities of crystal growth, CZT is prone to defects that affect carrier lifetime and mobility. To investigate how defects affect nonequilibrium carrier transport, nonadiabatic molecular dynamics (NAMD) is employed to examine six types of intrinsic defects and their impact on electron-hole (e-h) recombination.
View Article and Find Full Text PDFNano Lett
January 2025
Department of Physics, Chalmers University of Technology, SE-412 96 Gothenburg, Sweden.
Two-dimensional (2D) transition metal dichalcogenides (TMDs) have received significant interest for use in tunnel field-effect transistors (TFETs) due to their ultrathin layers and tunable band gap features. In this study, we used density functional theory (DFT) to investigate the electronic properties of six TMD heterostructures, namely, MoSe/HfS, MoTe/ZrS, MoTe/HfS, WSe/HfS, WTe/ZrS, and WTe/HfS, focusing on variations in band alignments. We demonstrate that WTe/ZrS and WTe/HfS have the smallest band gaps (close to 0 or broken) from the considered set.
View Article and Find Full Text PDFSci Rep
January 2025
Shandong Key Laboratory of Medical Physics and Image Processing & Shandong Provincial Engineering and Technical Center of Light Manipulations, School of Physics and Electronics, Shandong Normal University, Jinan, 250358, China.
Borophene, as a new material with various configurations, has attracted significant research attention in recent years. In this study, the electronic properties of a series of χ-type borophene nanoribbons (BNRs) are investigated using a first-principles approach. The results show that the width and edge pattern of the nanoribbons can effectively tune their electronic properties.
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