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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 55 records · Page 3
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DOE OSTI2024

Application of the AI2 Climate Emulator to E3SMv2's Global Atmosphere Model, With a Focus on Precipitation Fidelity

Abstract Can the current successes of global machine learning‐based weather simulators be generalized beyond 2‐week forecasts to stable and accurate multiyear runs? The recently developed AI2 Climate Emulator (ACE) suggests this is feasible, based upon 10‐year simulations with a network trained on output from a physics‐based global atmosphere model using a grid spacing of approximately 110 km and forced by a repeating annual cycle of sea‐surface temperature. Here we show that ACE, without modification, can be trained to emulate another major atmospheric model, EAMv2, run at a comparable grid spacing for at least 10 years with similarly small climate biases—a prerequisite to wider applicability. With an analysis that combines multiple temporal, spatial, and frequency domain perspectives, we show that ACE faithfully represents the spatiotemporal structure of EAMv2 precipitation and related variables. Finally, we show that a pretrained ACE network is able to adapt to a new global climate model simulation data set with 10 fewer training steps than when starting from random initialization, all while still maintaining low levels of climate bias. Further analysis of these fine‐tuning experiments reveal ACE's intriguing ability to interpolate between distinct global climate models.

Duncan, James P. C.↗
DOE OSTI2020

A Baseline for Global Weather and Climate Simulations at 1 km Resolution

In an attempt to advance the understanding of the Earth's weather and climate by representing deep convection explicitly, we present a global, four-month simulation (November 2018 to February 2019) with ECMWF's hydrostatic Integrated Forecasting System (IFS) at an average grid spacing of 1.4 km. The impact of explicitly simulating deep convection on the atmospheric circulation and its variability is assessed by comparing the 1.4 km simulation to the equivalent well-tested and calibrated global simulations at 9 km grid spacing with and without parametrized deep convection. The explicit simulation of deep convection at 1.4 km results in a realistic large-scale circulation, better representation of convective storm activity, and stronger convective gravity wave activity when compared to the 9 km simulation with parametrized deep convection. Comparison of the 1.4 km simulation to the 9 km simulation without parametrized deep convection shows that switching off deep convection parametrization at a too coarse resolution (i.e., 9 km) generates too strong convective gravity waves. Based on the limited statistics available, improvements to the Madden-Julian Oscillation or tropical precipitation are not observed at 1.4 km, suggesting that other Earth system model components and/or their interaction are important for an accurate representation of these processes and may well need adjusting at deep convection resolving resolutions. Overall, the good agreement of the 1.4 km simulation with the 9 km simulation with parametrized deep convection is remarkable, despite one of the most fundamental parametrizations being turned off at 1.4 km resolution and despite no adjustments being made to the remaining parametrizations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Improving the precision of forces in real-space pseudopotential density functional theory

The high-order finite difference real-space pseudopotential density functional theory (DFT) approach is a valuable method for large-scale, massively parallel DFT calculations. A significant challenge in the approach is the oscillating “egg-box” error introduced by aliasing associated with a coarse grid spacing. To address this issue while minimizing computational cost, we developed a finite difference interpolation (FDI) scheme [Roller et al., J. Chem. Theory Comput. 19, 3889 (2023)] as a means of exploiting the high resolution of the pseudopotential to reduce egg-box effects systematically. Here, we show an implementation of this method in the PARSEC code and examine the practical utility of the combination of FDI with additional methods for improving force precision and/or reducing its computational cost, including orbital-based forces, compensating charges (namely, adding and subtracting a judiciously chosen charge density such that the total density is unaltered), and a modified spatial domain in which the real-space grid is defined. Using selected small molecules, as well as metallic Li, as test cases, we show that a combination of all four aspects leads to a significant reduction in computational cost while retaining a high level of precision that supports accurate structures and vibrational spectra, as well as stable and accurate molecular dynamics runs.

Chemistry↗
DOE OSTI2022

Theory, observations, and simulations of kinetic entropy in a magnetotail electron diffusion region

In this work, we examine velocity-space kinetic entropy, a spatially local measure of entropy for systems out of thermal equilibrium, during an encounter of an electron diffusion region at a magnetic reconnection site in Earth’s magnetotail by the Magnetospheric Multiscale (MMS) mission. We start by generalizing the theory of kinetic entropy to the case of non-uniform velocity space grids and transforming the equations into spheri- cal energy coordinates useful to experimental plasma detectors. The theory is then applied to MMS data and compared to particle-in-cell simulations of reconnection. We demonstrate that the entropy-based non-Maxwellianity measure from the MMS data is of sufficiently high precision to reliably identify non-Maxwellian distributions and therefore the measurements when kinetic effects are most significant. By comparing two different non-Maxwellian measures, we show that total entropy density suffers from “information loss” because it lacks a dependence on the velocity space grid, and so has lost information about how well a distribution function is resolved. Local velocity-space kinetic entropy density recovers this information. We quantify information loss and argue that the considerations needed to minimize it are crucial for instruments designed to measure distribution functions in situ.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Using aircraft measurements to characterize subgrid-scale variability of aerosol properties near the Atmospheric Radiation Measurement Southern Great Plains site

Abstract. Complex distributions of aerosol properties evolve in space and time as a function of emissions, new particle formation, coagulation, condensational growth, chemical transformation, phase changes, turbulent mixing and transport, removal processes, and ambient meteorological conditions. The ability of chemical transport models to represent the multi-scale processes affecting the life cycle of aerosols depends on their spatial resolution since aerosol properties are assumed to be constant within a grid cell. Subgrid-scale-dependent processes that affect aerosol populations could have a significant impact on the formation of particles, their growth to cloud condensation nuclei (CCN) sizes, aerosol–cloud interactions, dry deposition and rainout and hence their burdens, lifetimes, and radiative forcing. To address this issue, we characterize subgrid-scale variability in terms of measured aerosol number, size, composition, hygroscopicity, and CCN concentrations made by repeated aircraft flight paths over the Atmospheric Radiation Measurement (ARM) program's Southern Great Plains (SGP) site during the Holistic Interactions of Shallow Clouds, Aerosols and Land Ecosystem (HI-SCALE) campaign. Subgrid variability is quantified in terms of both normalized frequency distributions and percentage difference percentiles using grid spacings of 3, 9, 27, and 81 km that represent those typically used by cloud-system-resolving models as well as the current and next-generation climate models. Even though the SGP site is a rural location, surprisingly large horizontal gradients in aerosol properties were frequently observed. For example, 90 % of the 3, 9, and 27 km cell mean organic matter concentrations differed from the 81 km cell around the SGP site by as much as ∼ 46 %, large spatial variability in aerosol number concentrations and size distributions were found during new particle formation events, and consequently 90 % of the 3, 9, and 27 km cell mean CCN number concentrations differed from the 81 km cell mean by as much as ∼ 38 %. The spatial variability varied seasonally for some aerosol properties, with some having larger spatial variability during the spring and others having larger variability during the late summer. While measurements at a single surface site cannot reflect the surrounding variability of aerosol properties at a given time, aircraft measurements that are averaged within an 81 km cell were found to be similar to many, but not all, aerosol properties measured at the ground SGP site. This analysis suggests that it is reasonable to directly compare most ground SGP site aerosol measurements with coarse global climate model predictions. In addition, the variability quantified by the aircraft can be used as an uncertainty range when comparing the surface point measurements with model predictions that use coarse grid spacings.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

A Gradient Based Subgrid-Scale Parameterization for Ocean Mesoscale Eddies

Mesoscale eddies play an important role in transport of heat and biogeochemical tracers in the global ocean circulation. Resolving these energetic eddies, however, is challenging in ocean general circulation models (OGCM) because it requires a horizontal grid spacing of ≲1/8° that is computationally expensive. As a result, we are required to parameterize mesoscale eddy effects on large-scale ocean flows. In this work, we introduce a new subgrid-scale (SGS) model that is developed based on a Taylor series expansion of resolved variables to parameterize subgrid mesoscale eddy transports and momentum fluxes in OGCM. We have performed an a priori study to evaluate the performance of our new gradient model using high-resolution ocean simulations. Our results show that the gradient model well predicts the actual SGS thickness fluxes in the zonal and meridional directions in coarse-resolution simulations with the grid spacing ≳1/4°. The unresolved kinetic energy at the ocean surface is also skillfully estimated. More importantly, unlike current mesoscale eddy parameterizations, which are mainly developed based on an assumption of flat bottom ocean, our new SGS model can capture the structure of unresolved standing meanders at the ocean surface. We have also developed a dynamic procedure for setting in non-dimensional parameters in our new parameterization through a non-ad hoc and tuning-free method. Overall, this work suggests that implementing the gradient model in OGCM can improve the model accuracy with an affordable computational cost in eddy-permitting and non-eddying simulations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

The Scale and Activity of Symmetric Instability Estimated from a Global Submesoscale-Permitting Ocean Model

Abstract Symmetric instability (SI) extracts kinetic energy from fronts in the surface mixed layer (SML), potentially affecting the SML structure and dynamics. Here, a global submesoscale-permitting ocean model named MITgcm LLC4320 simulation is used to examine the Stone linear prediction of the maximum SI scale to estimate grid spacings needed to begin resolving SI. Furthermore, potential effects of SI on the usable wind work are estimated roughly: this estimate of SI “activity” is useful for assessing if these modes should be resolved or parameterized. The maximum SI scale varies by latitude with median values from 568 to 23 m. Strong seasonality is observed in the SI scale and activity. The median scale in winter is 188 m globally, 2.5 times of that of summer (75 m). SI is more active in winter: 15% of the time compared with 6% in summer. The strongest SI activity is found in the western Pacific, western Atlantic, and Southern Oceans. The required grid spacings for a global model to begin resolving SI eddies in the SML are 24 m (50% of regions resolved) and 7.9 m (90%) in winter, decreasing to 9.4 m (50%) and 3.6 m (90%) in summer. It is also estimated that SI may reduce usable wind work by an upper bound of 0.83 mW m −2 globally, or 5% of the global magnitude. The sensitivity of these estimates to empirical thresholds is provided in the text.

Dong, Jihai↗
DOE OSTI2025

Using ARM Observations to Evaluate Process-Interactions in MCS Simulations Across Scales (Final Progress Report)

This project, funded by DOE Atmospheric System Research (DE-SC0020050), focused on improving the representation of mesoscale convective systems (MCSs) in numerical weather and climate models by leveraging high-resolution observations from the DOE Atmospheric Radiation Measurement (ARM) program. The research aimed to evaluate model sensitivities to grid spacing, microphysics, and planetary boundary layer (PBL) schemes, with a particular emphasis on improving convection parameterization for high-resolution modeling. Findings from this work highlight several key advancements. Model validation against ARM radar wind profiler data from the Southern Great Plains (SGP) and Manaus (MAO) sites revealed systematic biases in simulated convective mass flux profiles, leading to the development of an observationally constrained evaluation framework for diagnosing and improving model performance. Sensitivity analyses demonstrated that the representation of Amazonian MCSs was highly dependent on PBL scheme selection, while mid-latitude MCSs were more strongly influenced by microphysics parameterizations. A series of high-resolution WRF simulations, ranging from 4 km to 125 m grid spacing, provided insight into the behavior of convective drafts across scales. While updraft properties converged at sub-kilometer resolutions, biases in downdraft intensity persisted even at the finest resolution tested, emphasizing the need for further refinements in model physics. Additionally, comparisons of MCS vertical structures between mid-latitude and tropical environments revealed stronger updrafts and larger mass flux in mid-latitude MCSs, providing critical insights for improving climate model representations of storm-scale dynamics. The project’s findings have already contributed to advancing numerical modeling capabilities, particularly in WRF, MPAS, ICON, and DOE’s SCREAM model, by refining how convective processes are represented in high-resolution climate simulations. Results were disseminated through peer-reviewed publications, conference presentations, and ARM/ASR Research Highlights, engaging the broader scientific community. The project also provided valuable training opportunities for two postdoctoral researchers, who played central roles in model development, analysis, and dissemination of results. Their work contributed to several publications and conference presentations, helping prepare them for careers in atmospheric modeling. By improving the simulation of MCSs, this research directly supports the development of next-generation climate models capable of more accurately representing extreme precipitation and convective processes. The insights gained will inform future improvements in convective parameterization and guide the design of high-resolution weather and climate simulations, ultimately enhancing the reliability of climate projections and weather forecasts.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Time-dependent density functional theory with the orthogonal projector augmented wave method

The projector augmented wave (PAW) method of Blöchl linearly maps smooth pseudo wavefunctions to the highly oscillatory all-electron DFT orbitals. Compared to norm-conserving pseudopotentials (NCPP), PAW has the advantage of lower kinetic energy cutoffs and larger grid spacing at the cost of having to solve for non-orthogonal wavefunctions. We earlier developed orthogonal PAW (OPAW) to allow the use of PAW when orthogonal wavefunctions are required. In OPAW, the pseudo wavefunctions are transformed through the efficient application of powers of the PAW overlap operator with essentially no extra cost compared to NCPP methods. Previously, we applied OPAW to DFT. Here, we take the first step to make OPAW viable for post-DFT methods by implementing it in real-time time-dependent (TD) DFT. Using fourth-order Runge–Kutta for the time-propagation, we compare calculations of absorption spectra for various organic and biological molecules and show that very large grid spacings are sufficient, 0.6–0.7 bohr in OPAW-TDDFT rather than the 0.4–0.5 bohr used in traditional NCPP-TDDFT calculations. This reduces the memory and propagation costs by around a factor of 3. Our method would be directly applicable to any post-DFT methods that require time-dependent propagations such as the GW approximation and the Bethe–Salpeter equation.

Chemistry↗
DOE OSTI2023

Anatomy of a Summertime Convective Event over the Arabian Region

This study investigates the structure and evolution of a summertime convective event that occurred on 14 July 2015 over the Arabian region. We use the WRF Model with 1-km horizontal grid spacing and test three PBL parameterizations: the Mellor–Yamada–Nakanishi–Niino (MYNN) scheme; the Asymmetrical Convective Model, version 2, (ACM2) scheme; and the quasi-normal scale-elimination (QNSE) scheme. Convection initiates near the Al Hajar Mountains of northern Oman at around 1100 local time (LT; 0700 UTC) and propagates northwestward. A nonorographic convective band along the west coast of the United Arab Emirates (UAE) develops after 1500 LT as a result of the convergence of cold pools with the sea breeze from the Arabian Gulf. The model simulation employing the QNSE scheme simulates the convection initiation and propagation well. Although the MYNN and ACM2 simulations show convective initiation near the Al Hajar Mountains, they fail to simulate the development of the convective band along the UAE west coast. The MYNN run simulates colder near-surface temperatures and a weaker sea breeze, whereas the ACM2 run simulates a stronger sea breeze but a drier lower troposphere. Sensitivity simulations using horizontal grid spacings of 9 and 3 km show that lower-resolution runs develop broader convective structures and weaker cold pools and horizontal wind divergence, affecting the development of convection along the west coast of the UAE. The 1-km run using the QNSE PBL scheme realistically captures the sequence of events that leads to the moist convection over the UAE and adjacent mountains.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

An Assessment of Nonhydrostatic and Hydrostatic Dynamical Cores at Seasonal Time Scales in the Energy Exascale Earth System Model (E3SM)

Abstract In global atmospheric modeling, the differences between nonhydrostatic (NH) and hydrostatic (H) dynamical cores are negligible in dry simulations when grid spacing is larger than 10 km. However, recent studies suggest that those differences can be significant at far coarser resolution when moisture is included. To better understand how NH and H differences manifest in global fields, we perform and analyze an ensemble of 28 and 13 km seasonal simulations with the NH and H dynamical cores in the Energy Exascale Earth System Model global atmosphere model, where the differences between H and NH configurations are minimized. A set of idealized rising bubble experiments is also conducted to further investigate the differences. Although NH and H differences are not significant in global statistics and zonal averages, significant differences in precipitation amount and patterns are observed in parts of the tropics. The most prominent differences emerge near India and the Western Pacific in the boreal summer, and the central‐southern Indian Ocean and Pacific in the boreal winter. Tropical differences influence surrounding regions through modification of the regional circulation and can propagate to the extratropics, leading to significant temperature and geopotential differences over the middle to high latitudes. While the dry bubble experiments show negligible deviation between H and NH dynamics until grid spacing is below 6.25 km, precipitation amount and vertical velocity are different in the moist case even at 25 km resolution.

58 GEOSCIENCES↗
DOE OSTI2021

Mesoscale Convective Systems in a Superparameterized E3SM Simulation at High Resolution

Accurately representing mesoscale convective systems (MCSs) is crucial to simulating the energy and water cycles in global climate models. Using a novel MCS identification and tracking algorithm applied to observations and model simulations, we evaluate how well the Energy Exascale Earth System Model simulates MCSs over the central US. Simulations performed by E3SM at 25 km grid spacing with (SP-E3SM) and without (E3SM) superparameterization are compared and evaluated against observations using multiple metrics highlighting important MCS characteristics. Compared to E3SM, SP-E3SM better simulates MCS number and MCS precipitation amount, diurnal cycle, propagation, and the probability distribution of precipitation rate in both spring and summer. The improvement from SP is partly contributed by improvement in simulating the large-scale environments, featuring enhanced atmospheric low-level moisture and larger moisture transport to the central US relative to E3SM. However, SP-E3SM still underestimates MCS precipitation amount, particularly in summer. This underestimation is closely related to the negative bias in MCS precipitation intensity, although the drier environments simulated during summer also contributes to underestimation of MCS frequency. Without SP, the larger bias in MCS precipitation amount is closely related to the negative bias in MCS frequency, while the substantial dry bias in the large-scale environments also contributes to underestimation of MCS intensity. Our results suggest that SP improves MCS simulation by improving modeling of the large-scale environments and convection initiation, which are both major limiting factors in E3SM even at 25 km grid spacing where deep convection is represented by a cumulus parameterization.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Updraft and Downdraft Core Size and Intensity as Revealed by Radar Wind Profilers: MCS Observations and Idealized Model Comparisons

This study explores the updraft and downdraft properties of mature stage mesoscale convective systems (MCSs) in terms of draft core width, shape, intensity, and mass flux characteristics. The observations use extended radar wind profiler (RWP) and surveillance radar datasets from the U.S. Department of Energy Atmospheric Radiation Measurement program for midlatitude (Oklahoma, USA) and tropical (Amazon, Brazil) sites. MCS drafts behave qualitatively similar to previous aircraft and RWP cloud summaries. The Oklahoma MCSs indicate larger and more intense convective up- and downdraft cores, and greater mass flux than Amazon MCS counterparts. However, similar size-intensity relationships and draft vertical profile behaviors are observed for both regions. Additional similarities include weak positive correlations between core intensity and core width (correlation coefficient r ~ 0.5), and increases in draft intensity with altitude. A model-observational intercomparison for draft properties (core width, intensity, mass flux) is also performed to illustrate the potential usefulness of statistical observed draft characterizations. Idealized simulations with the Weather Research and Forecasting model aligned with midlatitude MCS conditions are performed at model grid spacings (?x) that range from 4 km to 250 m. It is shown that the simulations performed at ?x = 250 m at similar mature MCS lifecycle stages are those that exhibit draft intensity, width, mass flux, and shape parameter performances best matching with observed properties.

radar, arm, wind profiler, goamazon↗
DOE OSTI2020

Wind ramp events validation in NWP forecast models during the second Wind Forecast Improvement Project (WFIP2) using the Ramp Tool and Metric (RT&M)

The second Wind Forecast Improvement Project (WFIP2) is a multi-agency field campaign held in the Columbia Gorge area (October 2015 - March 2017). The main goal of the project is to understand and improve the forecast skill of numerical weather prediction (NWP) models in complex terrain, particularly beneficial for the wind energy industry. This region is well-known for its excellent wind resource. One of the biggest challenges for wind power production is the accurate forecasting of wind ramp events (large changes of generated power over short periods of time). Poor forecasting of the ramps requires large and sudden adjustments in conventional power generation, ultimately increasing the costs of power. A Ramp Tool and Metric (RT&M) was developed during the first WFIP experiment, held in the U.S. Great Plains (September 2011 - August 2012). The RT&M was designed to explicitly measure the skill of NWP models at forecasting wind ramp events. Here we apply the RT&M to 80-m (turbine hub-height) wind speeds measured by 19 sodars and 3 lidars, and to forecasts from the High Resolution Rapid Refresh (HRRR), 3-km, and from the High Resolution Rapid Refresh Nest (HRRRNEST), 750-m horizontal grid spacing, models. The diurnal and seasonal distribution of ramp events are analyzed, finding a noticeable diurnal variability for spring and summer but less for fall and especially winter. Also, winter has fewer ramps compared to the other seasons. The model skill at forecasting ramp events, including the impact of the modification to the model physical parameterizations, was finally investigated.

Djalalova, Irina V.↗
DOE OSTI2024

Tropical Cyclone Wind Shear-Relative Asymmetry in Reanalyses

Abstract While tropical cyclones (TCs) are axisymmetric vortices to the first order, they often exhibit noteworthy structural asymmetries. These often result from environmental vertical wind shear, which tilts the vortex and induces a wavenumber 1 pattern in the circulation and precipitation fields. Reanalyses and climate models have improved in representing the TC structure and climatology, but their relatively coarse resolution and dependence on parameterized physics cast doubt on their ability to capture the asymmetric TC structure. We perform the most comprehensive process-oriented assessment of TC asymmetry to date in reanalyses. Specifically, we analyze the composite shear-relative TC structure in ERA5 and Climate Forecast System Reanalysis (CFSR), which vary in their resolutions, physical parameterization suites, and data assimilation techniques. These structures are compared with aircraft reconnaissance radar observations. In agreement with the observations, the strongest tangential winds are usually found left-of-shear, while inner core rainfall, ascent, vortex tilt, and low-level inflow are favored directly downshear or in the downshear-left quadrant. Outer rainband convection generally peaks in the downshear-right quadrant. Thermodynamic asymmetries are also apparent, with anomalous low-level moisture right-of-shear, midlevel warmth in the upshear-right quadrant (uptilt), and cloud properties suggestive of a realistic precipitation life cycle from growth to fallout. We also decompose rainfall contributions from the convective parameterization and large-scale cloud schemes and highlight the roles of vorticity advection, buoyancy advection, and diabatic processes in driving asymmetric vertical motions in the inner core and outer rainband regions. Our results suggest that process-level studies of TC asymmetry and TC–wind shear interaction under future warming are viable using climate models. Significance Statement Asymmetries are common in tropical cyclones (TCs), influencing their intensity, track, and hazards. Vertical wind shear often plays a leading-order role in causing these asymmetries. It is uncertain how well asymmetric structures and processes are captured in reanalyses and global climate models (GCMs) with grid spacings of 0.25° and coarser. In this study, we first evaluate TC asymmetry in reanalyses, which have the benefit of being forced by observations. This helps to assess whether the resolutions associated with GCMs sufficiently capture asymmetric structures and processes and motivates upcoming work with free-running GCMs to study how TC asymmetry may change in a warming climate.

Carstens, Jacob D.↗
DOE OSTI2020

A conservative phase-space moving-grid strategy for a 1D-2V Vlasov–Fokker–Planck Solver

In this work, we develop a conservative configuration- and velocity-space (i.e., phase-space) moving-grid strategy for the Vlasov–Fokker–Planck (VFP) equation in a planar geometry. The velocity-space grid is normalized and shifted in terms of the thermal speed and the bulk-fluid velocity, respectively. The configuration-space grid is moved according to a mesh-motion-partial-differential equation (MMPDE), which equidistributes a monitor function that is inversely proportional to the gradient-length scales of the macroscopic plasma quantities. The resulting inertial terms in the transformed VFP equations are discretized to ensure the discrete conservation of mass, momentum, and energy. To satisfy the discrete conservation theorems in the presence of phase-space mesh motion, we employ the method of discrete nonlinear constraints – explored in previous studies – but the underlying symmetries are determined in a much more efficient manner than before. The conservative grid-adaptivity strategy provides an efficient scheme that resolves important physical structures in the phase-space while controlling the computational complexity at all times. We demonstrate the favorable features of the proposed algorithm through a set of test cases of increasing complexity. The problems test independent components of the algorithms, as well as the integrated capability on settings relevant to inertial confinement fusion.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

A Particle-in-Cell Method for Plasmas with a Generalized Momentum Formulation, Part I: Model Formulation

Here, this paper formulates a new particle-in-cell method for the Vlasov–Maxwell system. Under the Lorenz gauge condition, Maxwell’s equations for the electromagnetic fields can be written as a collection of scalar and vector wave equations. The use of potentials for the fields motivates the adoption of a Hamiltonian formulation for particles that employs the generalized (conjugate) momentum. A notable advantage offered by the Hamiltonian formulation is the elimination of time derivatives in the Lorenz gauge formulation that are required by the standard Newton–Lorentz treatment of the particles. This allows the fields to retain the full time-accuracy guaranteed by the field solver. The resulting updates for particles require only knowledge of the fields and their spatial derivatives. An analytical method for constructing these spatial derivatives is presented that exploits the underlying integral solution used in the field solver for the wave equations. Moreover, these derivatives are demonstrated to converge at the same rate as the fields in both time and space. The Method of Lines Transpose field solver we consider in this work is globally first-order accurate in time and high-order accurate in space (e.g., fourth- and fifth-order) and belongs to a larger class of methods which are unconditionally stable, can address geometry, and leverage $\mathcal {O}(N)$ fast summation methods for efficiency. We demonstrate the method on several well-established benchmark problems on bounded domains, including a plasma sheath as well as a relativistic particle beam. The efficacy of the proposed formulation is established by comparing with a second-order accurate finite-difference time-domain method that employs a leapfrog time advance for particles and a charge conserving map suitable for bounded domains. The new method shows mesh-independent numerical heating properties even in cases where the plasma Debye length is smaller than the grid spacing. This is an important feature of the new method for problems defined on bounded domains, because it permits the use of coarser grids in space in the representation of the fields. Such a capability has significant implications for the simulation of plasmas in bounded domains with complex geometry, where the ratio between the largest and smallest cells can vary significantly. The use of high-order spatial approximations in the new method also means that fewer grid points are required in order to achieve a fixed accuracy. Our results also suggest that the new method can be used with fewer simulation particles per cell compared to the benchmark explicit method, which permits further computational savings.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Convection–Kelvin Wave Coupling in a Global Convection-Permitting Model

A convectively coupled equatorial Kelvin wave (CCKW) was observed over the equatorial Indian Ocean in early November 2011 during the DYNAMO field campaign. This study examines the structure of the CCKW event using two simulations made using the MPAS model: one with 3-km grid spacing without convective parameterization and another with a 15-km grid and parameterized convection. Both simulations qualitatively capture the observed structure of the CCKW, including its vertical tilt and progression of cloud/precipitation structures. The two simulations, however, differ substantially in the amplitude of the CCKW-associated precipitation. While the 3-km run realistically captures the observed modulation of precipitation by the CCKW, the 15-km simulation severely underestimates its magnitude. To understand the difference between the two MPAS simulations regarding wave–convection coupling within the CCKW, the relationship of precipitation with convective inhibition, saturation fraction, and surface turbulent fluxes is investigated. Results show that the 15-km simulation underestimates the magnitude of the CCKW precipitation peak in association with its unrealistically linear relationship between moisture and precipitation. Precipitation, both in observations and the 3-km run, is predominantly controlled by saturation fraction and this relationship is exponential. In contrast, the parameterized convection in the 15-km run is overly sensitive to convective inhibition and not sensitive enough to environmental moisture. The implications of these results on CCKW theories are discussed.

54 ENVIRONMENTAL SCIENCES↗