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NASA NTRS1947

On the one-dimensional theory of steady compressible fluid flow in ducts with friction and heat addition

Steady, diabatic (nonadiabatic), frictional, variable-area flow of a compressible fluid is treated in differential form on the basis of the one-dimensional approximation. The basic equations are first stated in terms of pressure, temperature, density, and velocity of the fluid. Considerable simplification and unification of the equations are then achieved by choosing the square of the local Mach number as one of the variables to describe the flow. The transformed system of equations thus obtained is first examined with regard to the existence of a solution. It is shown that, in general, a solution exists whose calculation requires knowledge only of the variation with position of any three of the dependent variables of the system. The direction of change of the flow variables can be obtained directly from the transformed equations without integration. As examples of this application of the equations, the direction of change of the flow variables is determined for two special flows. In the particular case when the local Mach number m = 1, a special condition must be satisfied by the flow if a solution is to exist. This condition restricts the joint rate of variation of heating, friction, and area at m = 1. Further analysis indicates that when a solution exists at this point it is not necessarily unique. Finally it is shown that the physical phenomenon of choking, which is known to occur in certain simple flow situations, is related to restrictions imposed on the variables by the form of the transformed equations. The phenomenon of choking is thus given a more general significance in that the transformed equations apply to a more general type of flow than has hitherto been treated. (author)

HIGH-SPEED↗

NASA NTRS1981

The transport of trace chemicals by planetary waves in the stratosphere. I Steady waves

When dissipation is present a forced planetary wave will interact with the zonal flow in the stratosphere and cause acceleration of the zonal wind, mean-zonal diabatic heating and net transport of trace chemicals. Quasi-geostrophic scaling is used to derive expressions relating the above quantities to each other and to wave statistics for steady-state conditions and Newtonian cooling. Numerical calculations are presented for stationary wavenumber 1 which indicate that in the stratosphere the effect of the wave on the mean-zonal quantities is 1/5 to 1/20 that required by observations and models. In the mesosphere the calculated value is roughly 1/20 the required size. Reasons for this discrepancy are discussed.

Kurzeja, R. J.↗

DOE OSTI2020

Electron transfer calculations between edge sharing octahedra in hematite, goethite, and annite

A key reaction underlying the charge transport in iron containing oxides, clays, micas is the Fe$^{2+}$-Fe$^{3+}$ exchange reaction between edge-sharing iron octahedra. These reactions facilitate conduction in these minerals by the thermally-activated hopping of small polarons across the lattice. Depending on the mineral and local charge state the small polaron can either encase an electron or hole. The probability for conduction of small polarons depends strongly on the height and adiabicity of the reaction barrier, with larger and more diabatic barriers yielding slow conduction associated with either weak coupling or a large prerequisite rearrangement of the lattice during charge transport. To model these reactions, a first principle electron transfer (ET) method was developed to model the small polaron hopping between the edge-sharing octahedra sites in hematite ($e^{-}$ polaron), goethite ($e^{-}$ polaron), and annite ($h^{+}$ polaron) bulk structures. The ET method is based on electronic structure methods (i.e., plane-wave Density Functional Theory) capable of performing calculations with periodic cells and large size systems efficiently while at the same time being accurate enough to be used in the estimation of the electron-transfer coupling matrix element, $V_{AB}$, and the electron transfer transmission factor, $\kappa_{el}$. Additionally, the calculations confirmed the existence of small polarons in all three minerals, and the reactions were predicted to be strongly adiabatic. It was found that transfer of a hole in the octahedral layer of annite had an adiabatic barrier of $0.311$ eV, and the transfer of an extra electron in hematite and goethite had adiabatic barriers of $0.242$ eV and $0.232$ eV respectively. The electronic coupling parameters,$V_{AB}$, were found to be $0.188$ eV, $0.196$ eV, and $0.102$ eV respectively for hematite, goethite, and annite. While similar bonding topologies pertain, the underlying basis for the differences is the subtle differences in local structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

On the role of dynamic electron correlation in non-orthogonal configuration interaction with fragments

Two different approaches have been implemented to include the effect of dynamic electron correlation in the Non-Orthogonal Configuration Interaction for Fragments (NOCI-F) method. The first is based on shifting the diagonal matrix elements of the NOCI matrix, while the second incorporates the dynamic correlation explicitly in the fragment wave functions used to construct the many-electron basis functions of the NOCI. The two approaches are illustrated for the calculation of the electronic coupling relevant in singlet fission and the coupling of spin moments in organic radicals. Comparison of the calculated diabatic couplings, the NOCI energies and wave functions shows that dynamic electron correlation is not only efficiently but also effectively incorporated by the shifting approach and can largely affect the coupling between electronic states. Additionally, it brings the NOCI coupling of the spin moments in close agreement with benchmark calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Representation of the Convectively Coupled Kelvin Waves in Modern Reanalysis Products

Abstract This study aims to deepen our understanding of the destabilization mechanisms and the mean-state modulation of the convectively coupled Kelvin waves (CCKWs) while testing simple models for CCKWs. We examine CCKW precipitation, vertical structure, and energetics in four modern reanalyses: the fifth version of ECMWF Reanalysis (ERA5), NASA Modern-Era Retrospective Analysis for Research and Applications, version 2 (MERRA-2), the second version of the NCEP Climate Forecast System Reanalysis (CFSR), and the Japanese 55-year Reanalysis (JRA-55). The CCKW precipitation signal strength in the wavenumber–frequency domain and the geographical distribution of CCKW precipitation variability are reasonably represented in all reanalyses, although they commonly underestimate the amplitude of CCKW precipitation. Despite considerable interreanalysis differences in the vertical structure of temperature and diabatic heating anomalies, the eddy available potential energy (EAPE) generation within the CCKWs is found to be associated with the second baroclinic mode whereas the first baroclinic mode damps CCKW EAPE in three out of four reanalyses. Geographically, strong CCKW activity occurs in the areas of high mean-state sea surface temperature (SST), where the second mode EAPE generation is higher, mainly due to a stronger stratiform heating and a tighter wave–convection coupling. Our results are supportive of the simple models for CCKWs in which CCKWs are destabilized within the second baroclinic mode component.

Meteorology & Atmospheric Sciences↗

DOE OSTI2021

A multi-year short-range hindcast experiment with CESM1 for evaluating climate model moist processes from diurnal to interannual timescales

Abstract. We present a multi-year short-range hindcast experiment and its experimental design for better evaluation of both the mean state and variability of atmospheric moist processes in climate models from diurnal to interannual timescales and facilitate model development. We used the Community Earth System Model version 1 as the base model and performed a suite of 3 d hindcasts initialized every day starting at 00:00 Z from 1997 to 2012. Three processes – the diurnal cycle of clouds during different cloud regimes over the central US, precipitation and diabatic heating associated with the Madden–Julian Oscillation (MJO), and the response of precipitation, surface radiative and heat fluxes, as well as zonal wind stress to sea surface temperature anomalies associated with the El Niño–Southern Oscillation – are evaluated as examples to demonstrate how one can better utilize simulations from this experiment to gain insights into model errors and their connection to physical parameterizations or large-scale state. This is achieved by comparing the hindcasts with corresponding long-term observations for periods based on different phenomena. These analyses can only be done through this multi-year hindcast approach to establish robust statistics of the processes under well-controlled large-scale environment because these phenomena are either a result of interannual climate variability or only happen a few times in a given year (e.g., MJO, or cloud regime types). Furthermore, comparison of hindcasts to the typical simulations in climate mode with the same model allows one to infer what portion of a model's climate error directly comes from fast errors in the parameterizations of moist processes. As demonstrated here, model biases in the mean state and variability associated with parameterized moist processes usually develop within a few days and manifest within weeks to affect the simulations of large-scale circulation and ultimately the climate mean state and variability. Therefore, model developers can achieve additional useful understanding of the underlying problems in model physics by conducting a multi-year hindcast experiment.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Heavy-quark spin symmetry breaking in the Born-Oppenheimer approximation

Heavy-quark spin symmetry is explicitly broken by the mass splitting between a heavy-light pseudoscalar meson and its vector partner. This fact plays a pivotal role in the physics of states whose mass lies close to the threshold of an open-flavor meson pair, like X (3872). We show that this source of heavy-quark spin symmetry breaking can be systematically included within the diabatic representation of the Born-Oppenheimer approximation. We verify that including all the appropriate coupled channels guarantees conservation of total angular momentum, parity, and charge-conjugation parity. This marks a fundamental step towards a unified, first-principles study of quarkonia and meson molecules with hidden flavor.

properties of hadrons↗

DOE OSTI2025

Cloud radiative effects significantly increase wintertime atmospheric blocking in the Euro-Atlantic sector

Reliable simulation, prediction, and complete theoretical understanding of atmospheric blocking remain challenging despite its significant socio-economic impacts. Generations of climate models have notoriously underestimated blocking frequency, particularly over the Euro-Atlantic sector. Identifying factors controlling blocking frequency and dynamics is therefore essential for improving its simulation. Here, using a cloud-locking experiment, we show that cloud radiative effects (CREs) significantly increase the frequency of Euro-Atlantic blocking. CREs enhance upstream diabatic source of wave activity, both directly through longwave heating and indirectly through their feedback on latent heating, with the latter playing the dominant role. The resulting increase in the upstream diabatic source feeds into local wave activity downstream and promotes blocking formation. Qualitatively similar results are shown by multi-model experiments with radiatively inactive clouds to longwave radiation, albeit with a larger impact from mean-state changes. The results underscore the necessity of accurately representing cloud-radiation interactions in weather and climate models for improved prediction of blocking events.

Atmospheric dynamics↗

DOE OSTI2023

Schematic model for induced fission in a configuration-interaction approach

We model fission at barrier-top energies in a simplified model space that permits comparison of different components of the residual nucleon-nucleon interaction. The model space is built on particle-hole excitations of reference configurations. These are Slater determinants of uniformly spaced orbitals characterized only by their quantum numbers and orbital energies. The residual interaction in the Hamiltonian includes the diabatic interaction connecting similar orbitals at different deformations, the pairing interaction between like nucleons, and a schematic off-diagonal neutron-proton interaction. We find that the fission reaction probability is sensitive to the off-diagonal neutron-proton interaction much more than to the pairing and the diabatic interactions. In particular, the transmission coefficients become insensitive to the strength of the pairing interaction when the neutron-proton interaction is large. Here, we also find that the branching ratio is insensitive to the final-state scission dynamics, as is assumed in the well-known Bohr-Wheeler theory.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1984

Generation of Available Potential Energy and Other Diagnostic Studies During FGGE

The energy cycle of the atmosphere was examined by utilizing gridded analyses of the state of the atmosphere produced by a special objective analysis system and the GLAS fourth order general circulation model. The analyses of a month period during the first special observing period of FGGE are produced at GLAS. The various diabatic heating fields necessary for direct computation of the generation of available potential energy (P) are recorded.

Salstein, D. A.↗

NASA NTRS2014

The East Atlantic - West Russia Teleconnection in the North Atlantic: Climate Impact and Relation to Rossby Wave Propagation

Large-scale winter teleconnection of the East Atlantic - West Russia (EA-WR) over the Atlantic and surrounding regions is examined in order to quantify its impacts on temperature and precipitation and identify the physical mechanisms responsible for its existence. A rotated empirical orthogonal function (REOF) analysis of the upper-tropospheric monthly height field captures successfully the EA-WR pattern and its interannual variation, with the North Atlantic Oscillation as the first mode. EA-WRs climate impact extends from eastern North America to Eurasia. The positive (negative) EA-WR produces positive (negative) temperature anomalies over the eastern US, western Europe and Russia east of Caspian Sea, with negative (positive) anomalies over eastern Canada, eastern Europe including Ural Mountains and the Middle East. These anomalies are largely explained by lower-tropospheric temperature advections. Positive (negative) precipitation anomalies are found over the mid-latitude Atlantic and central Russia around 60E, where lower-level cyclonic (anticyclonic) circulation anomaly is dominant. The eastern Canada and the western Europe are characterized by negative (positive) precipitation anomalies.The EA-WR is found to be closely associated with Rossby wave propagation. Wave activity fluxes show that it is strongly tied to large-scale stationary waves. Furthermore, a stationary wave model (SWM) forced with vorticity transients in the mid-latitude Atlantic (approximately 40N) or diabatic heat source over the subtropical Atlantic near the Caribbean Sea produces well-organized EA-WR-like wave patterns, respectively. Sensitivity tests with the SWM indicate improvement in the simulation of the EA-WR when the mean state is modified to have a positive NAO component that enhances upper-level westerlies between 40-60N.

EA/WR↗

NASA NTRS1990

Moist wind relationships

The equations describing the temporal and spatial behavior of the kinematic moisture and heat flux are described. In these nonlinear equations, the contribution by diabatic processes to the large-scale flux is composed of two parts. One part is associated with a Rayleigh damping term while the other arises from temporal and spatial changes in the pressure gradient term. It was found that the influence of diabatic processes on large-scale moisture fluxes depends greatly on the degree of balance between forcing and damping terms in the governing kinematic flux equations. The existence of a near balance requires a reduction in the large-scale horizontal geostrophic wind speed. Based on an examination of the moisture flux equations, it is argued that reductions in the large-scale horizontal wind speed observed within major cumulus cloud systems help conserve large-scale moisture fluxes. The deviation of the wind from geostrophic conditions is easily estimated for a near balanced state. This wind modification induces secondary vertical circulations that contribute to convergence, creating or supporting long-lived mesoscale flows. We believe this process to be a major supporter of the mesoscale circulations observed in severe storms and squall lines. In the tropics the wind modification has an antitriptic relationship. These diagnostic findings suggest possible modifications to the wind field in the application of a cumulus parameterization, and may be important in diabatic initialization of numerical weather prediction models.

Raymond, William H.↗

NASA NTRS1983

Influence of radiative heating and cumulus convection on development of mean monsoon circulation in July

Numerical simulations of July mean monsoon circulation in the tropics are described. The model used in the simulations was based on a series of primitive equations for the combined effects of variations of solar radiation, radiative diurnal warming, and large-scale and deep cumulus condensation, and the kinematic effects of topography. The initial states of the model were derived from the observed mean distributions of pressure and humidity. Analysis of the numerical results showed that the large-scale features of the mean July monsoon circulation in the tropics are created mainly by differential diabatic heating under the influence of the specific topography. The time necessary to establish the large scale features was only about 5 days when the diurnal variation of solar radiation was taken into account. Graphic illustrations of the simulated mean July flow conditions are provided.

Kuo, H. L.↗

NASA NTRS1992

A new diabatic representation of the coupled potential energy surfaces for Na(3p P-2) + H2 yields Na(3s S-2) + H2 or NaH + H

A diabatic representation is presented of the coupled potential-energy surfaces for Na(3p P-2) + H2 yields Na (3s S-2) + H2 or NaH + H. The representation is designed to yield, upon diagonalization, realistic values for the two lowest energy adiabatic states at both asymptotes of the chemical reaction as well as near the conical intersection in the three-body interaction region. It is economical to evaluate and portable. It is suitable for dynamics calculations on both the quenching process and the electronically nonadiabatic chemical reaction.

Halvick, Philippe↗

NASA NTRS1989

On the role of ozone in the stability of Rossby normal modes

The role of ozone in the linear stability of Rossby normal modes is examined in a continuously stratified, extratropical baroclinic atmosphere. The flow is described by coupled equations for the quasi-geostraphic potential vorticity and ozone volume mixing ratio. A perturbation analysis is carried out under the assumption of weak diabatic heating, which is generated by Newtonian cooling and dynamics-ozone interaction. An expression for the propagation and growth characteristics is obtained analytically in terms of the vertically averaged wave activity, which depends explicitly on the wave spatial structure, photochemistry, and basic state distributions of wind, temperature, and ozone mixing ratio. Calculations show that stationary internal modes, whose amplitudes are largest in the stratosphre, are destabilized by dynamics-ozone interaction and Newtonian cooling, with e-folding times on the order of 20-40 days.

Nathan, Terrence R.↗

DOE OSTI2023

Surface impacts and associated mechanisms of a moisture intrusion into the Arctic observed in mid-April 2020 during MOSAiC

Distinct events of warm and moist air intrusions (WAIs) from mid-latitudes have pronounced impacts on the Arctic climate system. We present a detailed analysis of a record-breaking WAI observed during the MOSAiC expedition in mid-April 2020. By combining Eulerian with Lagrangian frameworks and using simulations across different scales, we investigate aspects of air mass transformations via cloud processes and quantify related surface impacts. The WAI is characterized by two distinct pathways, Siberian and Atlantic. A moist static energy transport across the Arctic Circle above the climatological 90th percentile is found. Observations at research vessel Polarstern show a transition from radiatively clear to cloudy state with significant precipitation and a positive surface energy balance (SEB), i.e., surface warming. WAI air parcels reach Polarstern first near the tropopause, and only 1–2 days later at lower altitudes. In the 5 days prior to the event, latent heat release during cloud formation triggers maximum diabatic heating rates in excess of 20 K d -1 . For some poleward drifting air parcels, this facilitates strong ascent by up to 9 km. Based on model experiments, we explore the role of two key cloud-determining factors. First, we test the role moisture availability by reducing lateral moisture inflow during the WAI by 30%. This does not significantly affect the liquid water path, and therefore the SEB, in the central Arctic. The cause are counteracting mechanisms of cloud formation and precipitation along the trajectory. Second, we test the impact of increasing Cloud Condensation Nuclei concentrations from 10 to 1,000 cm -3 (pristine Arctic to highly polluted), which enhances cloud water content. Resulting stronger longwave cooling at cloud top makes entrainment more efficient and deepens the atmospheric boundary layer. Finally, we show the strongly positive effect of the WAI on the SEB. This is mainly driven by turbulent heat fluxes over the ocean, but radiation over sea ice. The WAI also contributes a large fraction to precipitation in the Arctic, reaching 30% of total precipitation in a 9-day period at the MOSAiC site. However, measured precipitation varies substantially between different platforms. Therefore, estimates of total precipitation are subject to considerable observational uncertainty.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1973

An investigation of the Sutcliffe development theory

Two case studies were used to test the Sutcliffe-Peterssen development theory for both cyclonic and anticyclonic development over the eastern United States. Each term was examined to determine when and where it made a significant contribution to the development process. Results indicate the advection of vorticity at the level of non-divergence exerts the dominant influence for initial cyclone development, and that the thermal terms (advection of thickness, stability, and diabatic influence) become important after development has begun. Anticyclonic development, however, depends primarily on the stability term throughout the life cycle of the anticyclone. Simple procedures for forecasting the development and movement of cyclones and anticyclones are listed. These rules indicate that routine National Meteorological Center analyses may be used to locate areas where the positive advection of 500-mb vorticity, indicative of cyclonic development, coincides with regions of severe weather activity. The development of anticyclones also is predicted easily. Regions of increasing stability, indicating anticyclonic development, may be located by use of National Meteorological Center radar summaries and analyses for 1000-500-mb thickness. A test of these techniques found them to be satisfactory for the case examined.

Dushan, J. D.↗

NASA NTRS1995

Technical Report Series on Global Modeling and Data Assimilation. Volume 7: Proceedings of the Workshop on the GEOS-1 Five-year Assimilation

The primary objective of the three-day workshop on results from the Data Assimilation Office (DAO) five-year assimilation was to provide timely feedback from the data users concerning the strengths and weaknesses of version 1 of the Goddard Earth Observing System (GEOS-1) assimilated products. A second objective was to assess user satisfaction with the current methods of data access and retrieval. There were a total of 49 presentations, with about half (23) of the presentations from scientists from outside of Goddard. The first two days were devoted to applications of data: studies of the energy diagnostics, precipitation and diabatic heating, hydrological modeling and moisture transport, cloud forcing and validation, various aspects of intraseasonal, seasonal, and interannual variability, ocean wind stress applications, and validation of surface fluxes. The last day included talks from the National Meteorological Center (NMC), the National Center for Atmospheric Research (NCAR), the Center for Ocean-Land-Atmosphere Studies (COLA), the United States Navy, and the European Center for Medium Range Weather Forecasts (ECMWF).

Suarez, Max J.↗