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A model describing the evaportion of an isolated drop of a multicomponent fuel containing hundreds of species has been developed. The model is based on Continuous Thermodynamics concepts wherein the composition of a fuel is statistically described using a Probability Distribution Function (PDF).
Combining multiple optical resonators or engineering dispersion of complex media has provided an effective method for demonstrating topological physics controlling photons in unprecedented ways such as unidirectional light propagation and spatially localized modes between an interface or on a corner. Further, adding nonlinear responses to those topological photonic systems has enabled achieving diverse phases of photons in both space and time, allowing for more functionalities in photonic devices that provide a new playground for studying dynamic features of nonlinear topological systems. However, most methods for describing nonlinear topological photonic systems rely on linear topological theories, making it challenging to accurately characterize the topology of nonlinear systems. Thus, substantial efforts have focused on rigorously describing nonlinear topological phases and developing effective tools to analyze nonlinear topological effects. Meanwhile, coupled multimode optical waveguides with nonlinear dynamic responses provide an excellent platform for the statistical description of photons, opening a new paradigm called “optical thermodynamics”. This review will introduce the basic concepts of nonlinear topological photonics and the recent development of theoretical approaches focusing on data-driven approaches for creating phase diagrams as well as the spectral localizer framework and the pseudospectrum method for understanding optical nonlinearities in topological systems. In addition, the new concept of optical thermodynamics will be introduced with some recent theoretical works.
The Jarzynski equality allows the calculation of free-energy differences using values of work measured from nonequilibrium trajectories. The number of trajectories required to accurately estimate free-energy differences in this way grows sharply with the size of work fluctuations, motivating the search for protocols that perform desired transformations with minimum work. However, protocols of this nature can involve varying temperature, to which the Jarzynski equality does not apply. Here, we derive a variant of the Jarzynski equality that applies to varying-temperature protocols, and show that it can have better convergence properties than the standard version of the equality. We derive this modified equality and the associated fluctuation relation within the framework of Markovian stochastic dynamics, complementing related derivations done within the framework of Hamiltonian dynamics.
The Community Climate Model (CCM) is a comprehensive three-dimensional global atmospheric model assembled at the National Center for Atmospheric Research. Detailed comparisons are made between the climate simulated by a seasonal version of CCM, namely CCM1, at 12 level, R15 spectral resolution, and that revealed by ECMWF operational analyses over 1980-86 truncated to a similar resolution. A variety of circulation statistics are presented in order to reveal the spatial character and seasonality of CCM1 biases in temperature, winds, and wave flux quantities. The biases revealed for CCM1 are similar in many respects to those found in other climate models run at similar resolution. Results of this study are then presented, discussing temperature biases and thermodynamic balances, wind fields, zonal mean wave diagnostics, stationary waves, and local eddy statistics. The major findings are then summarized.
The Global Reference Atmospheric Model is used along with the revised perturbation statistics to evaluate and computer graph various atmospheric statistics along a space shuttle reference mission and abort trajectory. The trajectory plots are height vs. ground range, with height from ground level to 155 km and ground range along the reentry trajectory. Cross sectional plots, height vs. latitude or longitude, are also generated for 80 deg longitude, with heights from 30 km to 90 km and latitude from -90 deg to +90 deg, and for 45 deg latitude, with heights from 30 km to 90 km and longitudes from 180 deg E to 180 deg W. The variables plotted are monthly average pressure, density, temperature, wind components, and wind speed and standard deviations and 99th inter-percentile range for each of these variables.
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Abstract Gaining continued insights into the impact of global warming on the occurrence of hurricane-associated intense record downpours is essential for building climate resilient communities. This study investigates projected future changes in extreme rainfall over the Northeast United States, as represented by extreme daily amounts during Hurricane Ida in 2021. We used historical control simulations of Weather Research and Forecasting (WRF) Model generated from 40 years of weather events (1980–2014, 12 km) forced by the fifth generation European Centre for Medium-Range Weather Forecasts atmospheric reanalysis. These simulations are thermodynamically modified (2060–2100) via an imposed warming for the high-emission scenario of shared socioeconomic pathway (SSP585) from a range of general circulation models. Ground observations from the Global Historical Climatology Network (1950–2014) and WRF simulations (historical, 1980–2014, and future, 2060–2100) are integrated into a nonstationary generalized extreme value (GEV) framework to assess the frequency of Ida’s heaviest daily rain rates under the SSP585 scenario. Results show that Ida’s daily maximum rainfall recorded at different observation locations was higher than the single highest September daily maximum observed (1950–2014) for 5 out of 17 stations (∼30% of the stations). Ida-like extreme daily rain rates are projected to be, on average, more than 2 times more likely to occur at the end of the century in the simulations (with some regions as high as 5 times). This work demonstrates that integrating a high-resolution atmospheric model’s present-day and thermodynamically modified future simulations along with ground observations, within a nonstationary statistical framework, is crucial for understanding changing characteristics of extreme weather events. Significance Statement Daily scale extreme precipitation is expected to become more frequent and severe, as evidenced by observations and model simulations. While it is important to investigate how these intensifying heavy rainfall events affect current engineering standards, fewer studies have contextualized how warming impacts the most extreme rainfall from a single storm event relative to historical heavy downpours. In this study, we focused on the daily extreme rainfall associated with the extratropical transition of Hurricane Ida (2021), particularly over the northeastern United States—some of which exceeded the commonly used hydrologic design criteria for a 100-yr storm. Using a high-resolution atmospheric model simulation, we investigated how continued warming may influence the frequency of such daily rain rates. Under a high-emission scenario, these events are projected to become up to 5 times more likely at the end of the twenty-first century.
In general, there are two broad scientific objectives when using cloud resolving models (CRMs or cloud ensemble models-CEMs) to study tropical convection. The first one is to use them as a physics resolving models to understand the dynamic and microphysical processes associated with the tropical water and energy cycles and their role in the climate system. The second approach is to use the CRMs to improve the representation of moist processes and their interaction with radiation in large-scale models. In order to improve the credibility of the CRMs and achieve the above goals, CRMs using identical initial conditions and large-scale influences need to produce very similar results. Two CRMs produced different statistical equilibrium (SE) states even though both used the same initial thermodynamic and wind conditions. Sensitivity tests to identify the major physical processes that determine the SE states for the different CRM simulations were performed. Their results indicated that atmospheric horizontal wind is treated quite differently in these two CRMs. The model that had stronger surface winds and consequently larger latent and sensible heat fluxes from the ocean produced a warmer and more humid modeled thermodynamic SE state. In addition, the domain mean thermodynamic state is more unstable for those experiments that produced a warmer and more humid SE state. Their simulated wet (warm and humid) SE states are thermally more stable in the lower troposphere (from the surface to 4-5 km in altitude). The large-scale horizontal advective effects on temperature and water vapor mixing ratio are needed when using CRMs to perform long-term integrations to study convective feedback under specified large-scale environments. In addition, it is suggested that the dry and cold SE state simulated was caused by enhanced precipitation but not enough surface evaporation. We find some problems with the interpretation of these three phenomena.
Metallic glasses derive their properties from the statistics of local atomic motifs rather than from long-range order, yet a quantitative, chemistry-specific link between motif populations and the underlying glassy state has remained elusive. In this work we combine large-scale molecular dynamics, Voronoi tessellation, deep neural networks, and SHapley Additive exPlanations (SHAP) to identify which local structural motifs define the glassy state of Cu—Zr metallic glasses. A dataset of 17,180 atomistic configurations spanning ten compositions (Cu 20 Zr 80 –Cu 80 Zr 20 ) and four quench rates (10 9 –10 12 K/s) is used to train a feed-forward neural network that regresses temperature across the 50–2000 K liquid–supercooled–glass range, achieving a mean absolute error of 19.89 K and R 2 = 0.9974, confirming that the local structural state is faithfully encoded in motif-level structure. SHAP analysis then reveals that a tightly coupled near-icosahedral family of motifs (coordination numbers (CN) 11–13, including the full icosahedron 001200 and its single-atom-perturbation sibling 10930) collectively encodes the thermodynamic state of the system across the full glass-forming range. The CN = 11–13 ordered members carry negative SHAP values at high populations, tracking the most deeply-quenched configurations, while 10930 shows the reversed signature consistent with its role as a soft-spot host whose population shrinks as the icosahedral network deepens. The analysis demonstrates that explainable machine learning can isolate the minimal motif vocabulary defining the glassy state and recovers the near-icosahedral building blocks previously identified by data-driven analyses of Cu—Zr. The approach provides a general, chemistry-specific route for characterizing the structural state of disordered materials.
Review of the literature on the nature and extent of hydrogen interactions with metals and the role of hydrogen in metal failure. The classification of hydrogen-containing systems is discussed, including such categories as covalent hydrides, volatile hydrides, polymeric hydrides, and transition metal hydride complexes. The use of electronegativity as a correlating parameter in determining hydride type is evaluated. A detailed study is made of the thermodynamics of metal-hydrogen systems, touching upon such aspects as hydrogen solubility, the positions occupied by hydrogen atoms within the solvent metal lattice, the derivation of thermodynamic functions of solid solutions from solubility data, and the construction of statistical models for hydrogen-metal solutions. A number of theories of hydrogen-metal bonding are reviewed, including the rigid-band model, the screened-proton model, and an approach employing the augmented plane wave method to solve the one-electron energy band problem. Finally, the mechanism of hydrogen embrittlement is investigated on the basis of literature data concerning stress effects and the kinetics of hydrogen transport to critical sites.
Aqueous phase heterogeneous catalysis is important to various industrial processes, including biomass conversion, Fischer–Tropsch synthesis, and electrocatalysis. Accurate calculation of solvation thermodynamic properties is essential for modeling the performance of catalysts for these processes. Explicit solvation methods employing multiscale modeling, e.g., involving density functional theory and molecular dynamics have emerged for this purpose. Although accurate, these methods are computationally intensive. This study introduces machine learning (ML) models to predict solvation thermodynamics for adsorbates on a Pt(111) surface, aiming to enhance computational efficiency without compromising accuracy. In particular, ML models are developed using a combination of molecular descriptors and fingerprints and trained on previously published water–adsorbate interaction energies, energies of solvation, and free energies of solvation of adsorbates bound to Pt(111). These models achieve root mean square error values of 0.09 eV for interaction energies, 0.04 eV for energies of solvation, and 0.06 eV for free energies of solvation, demonstrating accuracy within the standard error of multiscale modeling. Feature importance analysis reveals that hydrogen bonding, van der Waals interactions, and solvent density, together with the properties of the adsorbate, are critical factors influencing solvation thermodynamics. Furthermore, these findings suggest that ML models can provide rapid and reliable predictions of solvation properties. This approach not only reduces computational costs but also offers insights into the solvation characteristics of adsorbates at Pt(111)–water interfaces.
For a two-fluid model of dilute solutions of He-3 in liquid He-4, a thermodynamic potential is constructed that provides a Lagrangian for deriving equations of motion by a variational procedure. This Lagrangian is defined for uniform velocity fields as a (negative) Legendre transform of total internal energy, and its primary independent variables, together with their thermodynamic conjugates, are identified. Here, similarities between relations in classical physics and quantum statistical mechanics serve as a guide for developing an alternate expression for this function that reveals its character as the difference between apparent kinetic energy and intrinsic internal energy. When the He-3 concentration in the mixtures tends to zero, this expression reduces to Zilsel's formula for the Lagrangian for pure liquid He-4. An investigation of properties of the intrinsic internal energy leads to the introduction of intrinsic chemical potentials along with other intrinsic variables for the mixtures. Explicit formulas for these variables are derived for a noninteracting elementary excitation model of the fluid. Using these formulas and others also derived from quantum statistical mechanics, another equivalent expression for the Lagrangian is generated.
In this study, a model is developed to estimate mesoscale-resolution atmospheric latent heating (ALH) profiles. It utilizes rain statistics deduced from Tropical Rainfall Measuring Mission (TRMM) data, and cloud vertical velocity profiles and regional surface thermodynamic climatologies derived from other available data sources. From several rain events observed over tropical ocean and land, ALH profiles retrieved by this model in convective rain regions reveal strong warming throughout most of the troposphere, while in stratiform rain regions they usually show slight cooling below the freezing level and significant warming above. The mesoscale-average, or total, ALH profiles reveal a dominant stratiform character, because stratiform rain areas are usually much larger than convective rain areas. Sensitivity tests of the model show that total ALH at a given tropospheric level varies by less than +/- 10 % when convective and stratiform rain rates and mesoscale fractional rain areas are perturbed individually by 1 15 %. This is also found when the non-uniform convective vertical velocity profiles are replaced by one that is uniform. Larger variability of the total ALH profiles arises when climatological ocean- and land-surface temperatures (water vapor mixing ratios) are independently perturbed by +/- 1.0 K (+/- 5 %) and +/- 5.0 K (+/- 15 %), respectively. At a given tropospheric level, such perturbations can cause a +/- 25 % variation of total ALH over ocean, and a factor-of-two sensitivity over land. This sensitivity is reduced substantially if perturbations of surface thermodynamic variables do not change surface relative humidity, or are not extended throughout the entire model evaporation layer. The ALH profiles retrieved in this study agree qualitatively with tropical total diabatic heating profiles deduced in earlier studies. Also, from January and July 1999 ALH-profile climatologies generated separately with TRMM Microwave Imager and Precipitation Radar rain statistics, it is shown that ALH profiles can be retrieved utilizing diverse satellite-derived rain products that offer convective and stratiform discrimination. Therefore, the ALH retrieval model developed in this study can be used to make regional estimates of total diabatic heating profiles in the future Global Precipitation Measurement mission, and to assimilate these profiles into numerical weather forecast and climate models.
In this study, a model is developed to estimate mesoscale-resolution atmospheric latent heating (ALH) profiles. It utilizes rain statistics deduced from Tropical Rainfall Measuring Mission (TRMM) data, and cloud vertical velocity profiles and regional surface thermodynamic climatologies derived from other available data sources. From several rain events observed over tropical ocean and land, ALH profiles retrieved by this model in convective rain regions reveal strong warming throughout most of the troposphere, while in stratiform rain regions they usually show slight cooling below the freezing level and significant warming above. The mesoscale-average, or total, ALH profiles reveal a dominant stratiform character, because stratiform rain areas are usually much larger than convective rain areas. Sensitivity tests of the model show that total ALH at a given tropospheric level varies by less than +/- 10 % when convective and stratiform rain rates and mesoscale fractional rain areas are perturbed individually by +/- 15 %. This is also found when the non-uniform convective vertical velocity profiles are replaced by one that is uniform. Larger variability of the total ALH profiles arises when climatological ocean- and land-surface temperatures (water vapor mixing ratios) are independently perturbed by +/- 1.0 K (+/- 5%) and +/- 5.0 K (+/- 15%), respectively. At a given tropospheric level, such perturbations can cause a +/- 25% variation of total ALH over ocean, and a factor-of-two sensitivity over land. This sensitivity is reduced substantially if perturbations of surface thermodynamic variables do not change surface relative humidity, or are not extended throughout the entire model evaporation layer. The ALH profiles retrieved in this study agree qualitatively with tropical total diabatic heating profiles deduced in earlier studies. Also, from January and July 1999 ALH-profile climatologies generated separately with TRMM Microwave Imager and Precipitation Radar rain statistics, it is shown that ALH profiles can be retrieved utilizing diverse satellite-derived rain products that offer convective and stratiform discrimination. Therefore, the ALH retrieval model developed in this study can be used to make regional estimates of total diabatic heating profiles in the future Global Precipitation Measurement mission, and to assimilate these profiles into numerical weather forecast and climate models.
Characterizing local bonding environments in complex materials is essential for understanding and optimizing their properties. Equally as important is the ability to predict local motifs as a function of synthesis conditions, enhancing chemists’ ability to design properties into materials. In this study, we present an approach to leverage statistical mechanics to generate temperature- and energy-informed ensemble averaged pair distribution functions (PDFs). This method, which we have named Thermodynamic Ensemble Averages of PDFs for Ordering and Transformations (TEAPOT), utilizes density functional theory (DFT) to relax supercells while incorporating energetic penalties for local order, enabling accurate and computationally efficient analysis of local structure. We apply this method to the neutron PDF measurements of the pseudobinary MnTe–GeTe (MGT) alloy, demonstrating its capability to resolve complex local distortions and chemical ordering. Our results reveal detailed insights into phase transformations and local distortions driven by Mn substitution. For compositions that globally present as rock salt, our analysis reveals that Ge coordination geometry is heavily impacted by synthesis temperature. We propose that high temperature synthesis conditions promote a lowered Ge polyhedra distortion, promoting high charge carrier mobility due to the alignment of local and global structure. Incorporating statistical mechanics and computation into experimental analysis thus guides synthesis of tailored local structure.
A climate model resolving the seasonal cycle and the two horizontal dimensions was developed and applied to several problems of current interest. Models of this type are useful when for various reasons a general circulation model experiment is not warranted or not feasible. For example, in cases where the signal to natural variability is small it may be advantageous to first consider such a statistical dynamical model because extremely long runs may be necessary in the application. In this case the simpler statistical dynamical model serves as a pilot study device. The model developed is a thermodynamic model whose solution yields the equilibrium seasonal cycle for the surface temperature field over the globe. The model is essentially a statement of the conservation of heat energy for individual columns of the earth atmosphere system. Various terms such as the infrared radiation flux to space are parameterized with earth radiation budget data from satellites such as Nimbus 6. The primary agent modulating the seasonal cycle amplitude is the heat capacity per unit area which is a strong function of surface type -- ocean surface can store 60 times more heat per unit time than land. By adjusting its few empirical parameters the model can be brought into remarkable agreement with the observed seasonal cycle. The model is then very useful for looking at the dependence of the seasonal cycle of the temperature on such externally defined variables as the Earth's orbital elements (eccentricity, tilt, precession of equinoxes) or the configuration of land-sea geography which can be changed by continental drift.
An atmospheric disturbance model (ADM) is developed that considers the requirements of advanced aerospace vehicles and balances algorithmic assumptions with computational constraints. The requirements for an ADM include a realistic power spectrum, inhomogeneity, and the cross-correlation of atmospheric effects. The baseline models examined include the Global Reference Atmospheric Model Perturbation-Modeling Technique, the Dryden Small-Scale Turbulence Description, and the Patchiness Model. The Program to Enhance Random Turbulence (PERT) is developed based on the previous models but includes a revised formulation of large-scale atmospheric disturbance, an inhomogeneous Dryden filter, turbulence statistics, and the cross-correlation between Dryden Turbulence Filters and small-scale thermodynamics. Verification with the Monte Carlo approach demonstrates that the PERT software provides effective simulations of inhomogeneous atmospheric parameters.
High-quality spectra, covering the wavelength range 5480 to 7080 A, have been obtained for four giant stars in the intermediate-metallicity CN-bimodal globular cluster M4 (NGC 6121). We have employed a model atmosphere analysis that is entirely independent from cluster parameters, such as distance, age, and reddening, in order to derive accurate values for the stellar parameters effective temperature, surface gravity, and microturbulence, and for the abundance of iron relative to the Sun, (Fe/H), and of calcium, Ca/H, for each of the four stars. Detailed radiative transfer and statistical equilibrium calculations carried out for iron and calcium suggest that departures from local thermodynamic equilibrium are not significant for the purposes of our analysis. The spectroscopically derived effective temperatures for our program stars are hotter by about 200 K than existing photometric calibrations suggest. We conclude that this is due partly to the uncertain reddening of M4 and to the existing photometric temperature calibration for red giants being too cool by about 100 K. Comparison of our spectroscopic and existing photometric temperatures supports the prognosis of a significant east-west gradient in the reddening across M4. Our derived iron abundances are slightly higher than previous high-resolution studies suggested; the differences are most probably due to the different temperature scale and choice of microturbulent velocities adopted by earlier workers. The resulting value for the metallicity of M4 is (Fe/H )(sub M4) = -1.05 + or - 0.15. Based on this result, we suggest that metallicities derived in previous high-dispersion globular cluster abundance analyses could be too low by 0.2 to 0.3 dex. Our calcium abundances suggest an enhancement of calcium, an alpha element, over iron, relative to the Sun, in M4 of (Ca/H) = 0.23.