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At least 505 records · Page 28

Structural and mechanical properties of monolayer amorphous carbon and boron nitride

Amorphous materials exhibit various characteristics that are not featured by crystals and can sometimes be tuned by their degree of disorder (DOD). Here, we report results on the mechanical properties of monolayer amorphous carbon (MAC) and monolayer amorphous boron nitride (maBN) with different DOD. The pertinent structures are obtained by kinetic-Monte-Carlo (kMC) simulations using machine-learning potentials (MLP) with density-functional-theory (DFT)-level accuracy. An intuitive order parameter, namely the areal fraction F x occupied by crystallites within the continuous random network, is proposed to describe the DOD. We find that F x captures the essence of the DOD: Samples with the same F x but different sizes and arrangements of crystallites, obtained using two distinct kMC procedures, have virtually identical radial distributions functions as well as bond-length and bond-angle distributions. Furthermore, by simulating the fracture process with molecular dynamics, we found that the mechanical responses of MAC and maBN before fracture are mainly determined by F x and are insensitive to the sizes and specific arrangements and to some extent the numbers and area distributions of the crystallites. The behavior of cracks in the two materials is analyzed and found to mainly propagate in meandering paths in the CRN region and to be influenced by crystallites in distinct ways that toughen the material. Furthermore, the present results reveal the relation between structure and mechanical properties in amorphous monolayers and may provide a universal toughening strategy for 2D materials.

2-dimensional systems↗

Deterministic High-Fidelity Neutronics Simulation of Pebble Bed Reactors Using Pebble Tracking Transport

The pebble tracking transport (PTT) algorithm offers a high-fidelity deterministic approach for neutron transport for pebble bed reactors (PBRs). This approach requires the mesh for the active-core region to consist exclusively of tetrahedral elements, where each node in the pebble-packing region represents a pebble centroid. This paper investigates the application of PTT for full-scale PBRs, considering both the isothermal and the temperature-dependent core conditions. Macroscopic cross sections are generated using Serpent 2 full-core eigenvalue simulations where pebbles are grouped into disjoint subsets using machine learning. To minimize the need for individual cross-section sets for each pebble in the core, K-means clustering is used to group pebbles by temperature and neutronic environment parameters. Here, we compare the multiplication factor and power rate distributions between PTT simulations using the Griffin reactor physics software and reference solutions from Serpent 2. Our analysis shows that a full-core, high-fidelity PTT calculation produces accurate results with minimal local (pebblewise) errors. Additionally, timing results indicate that PTT simulations converge rapidly on modern supercomputing platforms.

Griffin↗

Parallelization and Visual Analysis of Multidimensional Fields: Application to Ozone Production, Destruction, and Transport in Three Dimensions

The three-dimensional, spectral transport model used in the current project was first successfully integrated over climatological time scales by Dr. Guang Ping Lou for the simulation of atmospheric N2O using the United Kingdom Meteorological Office (UKMO) 4-dimensional, assimilated wind and temperature data set. A non-parallel, FORTRAN version of this integration using a fairly simple N2O chemistry package containing only photo-chemical reactions was used to verify our initial parallel model results. The integrations reproduced the gross features of the observed stratospheric climatological N2O distributions but also simulated the structure of the stratospheric Antarctic vortex and its evolution. Subsequently, Dr. Thomas Kindler, who produced much of the parallel version of our model, enlarged the N2O model chemistry package to include N2O reactions involving O(D-1) and also introduced assimilated wind data from NASA as well as UKMO. Initially, transport calculations without chemistry were run using Carbon-14 as a non-reactive tracer gas with the result that large differences in the transport properties of the two assimilated wind data sets were apparent from the resultant Carbon-14 distributions. Subsequent calculations for N2O, including its chemistry, with the two input winds data sets with verification from UARS satellite observations have refined the transport differences between the two such that the model's steering capabilities could be used to infer the correct climatological vertical velocity fields required to support the N2O observations. During this process, it was also discovered that both the NASA and the UKMO data contained spurious values in some of the higher frequency wave components, leading to incorrect local transport calculations and ultimately affecting the large scale properties of the model's N2O distributions, particularly at tropical latitudes. Subsequent model runs with wind data that had been filtered to remove some of the high frequency components produced much more realistic N2O distributions. During the past few months, the UKMO wind data base for a complete two-year period was processed into spectral form for model use. This new version of the input transport data base now includes complete temperature fields as well as the necessary wind data. This was done to facilitate advanced chemical calculations in the parallel model which often depend upon temperature. Additional UKMO data is being added as it becomes available.

Schwan, Karsten↗

Two stochastic models useful in petroleum exploration

A model of the petroleum exploration process that tests empirically the hypothesis that at an early stage in the exploration of a basin, the process behaves like sampling without replacement is proposed along with a model of the spatial distribution of petroleum reserviors that conforms to observed facts. In developing the model of discovery, the following topics are discussed: probabilitistic proportionality, likelihood function, and maximum likelihood estimation. In addition, the spatial model is described, which is defined as a stochastic process generating values of a sequence or random variables in a way that simulates the frequency distribution of areal extent, the geographic location, and shape of oil deposits

Kaufman, G. M.↗

Phase change energy storage for solar dynamic power systems

This paper presents the results of a transient computer simulation that was developed to study phase change energy storage techniques for Space Station Freedom (SSF) solar dynamic (SD) power systems. Such SD systems may be used in future growth SSF configurations. Two solar dynamic options are considered in this paper: Brayton and Rankine. Model elements consist of a single node receiver and concentrator, and takes into account overall heat engine efficiency and power distribution characteristics. The simulation not only computes the energy stored in the receiver phase change material (PCM), but also the amount of the PCM required for various combinations of load demands and power system mission constraints. For a solar dynamic power system in low earth orbit, the amount of stored PCM energy is calculated by balancing the solar energy input and the energy consumed by the loads corrected by an overall system efficiency. The model assumes an average 75 kW SD power system load profile which is connected to user loads via dedicated power distribution channels. The model then calculates the stored energy in the receiver and subsequently estimates the quantity of PCM necessary to meet peaking and contingency requirements. The model can also be used to conduct trade studies on the performance of SD power systems using different storage materials.

Chiaramonte, F. P.↗

Simulation of the pressure field near a jet by randomly distributed vortex rings

Fluctuations of the pressure field in the vicinity of a jet are simulated numerically by a flow model consisting of axially symmetric vortex rings with viscous cores submerged in a uniform stream. The time interval between the shedding of successive vortices is taken to be a random variable with a probability distribution chosen to match that from experiments. It is found that up to 5 diameters downstream of the jet exit, statistics of the computed pressure field are in good agreement with experimental results. Statistical comparisons are provided for the overall sound pressure level, the peak amplitude, and the Strouhal number based on the peak frequency of the pressure signals.

Fung, Y. T.↗

NASA JSC’s Simulant Development Lab Capabilities and Artemis Testing

The Simulant Development Lab (SDL) is a multifunctional collaborative workspace that supports the development, curation, analysis, testing, and distribution of planetary regolith simulants – including lunar, Martian, asteroidal, and other granular materials. The lab provides a multidisciplinary setting for scientific characterization of simulant physical properties and for engineering evaluations conducted with simulant test beds. To enable this work, the SDL curates and maintains a stock of more than 35 metric tons of simulant material. To evaluate these materials and support testing goals, the lab is equipped with a comprehensive suite of processing tools and analytical instruments. These capabilities enable the SDL’s mission at NASA’s Johnson Space Center to distribute, develop, process, characterize, and test regolith simulants for mission relevant applications. Through controlled and repeatable testing environments that replicate the physical and compositional properties of lunar regolith, the SDL supports Artemis hardware maturation, providing safe, Earth‑based analogs for evaluating systems that must withstand regolith dust interactions, physical wear and abrasion, and operational loads. The facility’s extensive simulant inventory and integrated geological and engineering test infrastructure accelerate technology readiness for Artemis and future exploration campaigns (e.g., future crewed or robotic missions to Mars).

Simulant Development Lab↗

Probabilistic Simulation of Multi-Scale Composite Behavior

A methodology is developed to computationally assess the non-deterministic composite response at all composite scales (from micro to structural) due to the uncertainties in the constituent (fiber and matrix) properties, in the fabrication process and in structural variables (primitive variables). The methodology is computationally efficient for simulating the probability distributions of composite behavior, such as material properties, laminate and structural responses. Bi-products of the methodology are probabilistic sensitivities of the composite primitive variables. The methodology has been implemented into the computer codes PICAN (Probabilistic Integrated Composite ANalyzer) and IPACS (Integrated Probabilistic Assessment of Composite Structures). The accuracy and efficiency of this methodology are demonstrated by simulating the uncertainties in composite typical laminates and comparing the results with the Monte Carlo simulation method. Available experimental data of composite laminate behavior at all scales fall within the scatters predicted by PICAN. Multi-scaling is extended to simulate probabilistic thermo-mechanical fatigue and to simulate the probabilistic design of a composite redome in order to illustrate its versatility. Results show that probabilistic fatigue can be simulated for different temperature amplitudes and for different cyclic stress magnitudes. Results also show that laminate configurations can be selected to increase the redome reliability by several orders of magnitude without increasing the laminate thickness--a unique feature of structural composites. The old reference denotes that nothing fundamental has been done since that time.

Chamis, Christos C.↗

Hierarchical Mixture of Experts for Advanced Air Mobility Flight Phase Classification

Advanced Air Mobility (AAM) and Urban Air Mobility (UAM) operations will have numerous vehicles and aircraft flying in the airspace, which poses safety and security concerns. Commercial airlines utilize Air Traffic Management (ATM) and Air Traffic Control (ATC) for real-time monitoring, surveillance, traffic coordination, and rerouting to maintain safe and efficient flight patterns. Transferring ATM and ATC architectures to AAM/UAM will be challenging to implement since AAM/UAM aircraft fly at lower altitudes, have more static and dynamic obstacles, operate in highly dense environments, and have several more aircraft to monitor for a given volume of the national airspace (NAS). Aircraft typically have the following flight phases: takeoff, climb, cruise, descent, and landing. Classifying these flight phases provides insight into ensuring safe operations, providing situational awareness of the NAS, and monitoring flights in emergencies. Automatic flight phase classification will enhance the efficiencies of ATM/ATC-like architectures for AAM/UAM, especially since numerous aircraft will be flying in highly dense urban environments. Typical flight phase classification methods are all-or-nothing, which will not capture or accurately classify the transitions between flight phases. Utilizing hierarchical mixture of experts (HME) provides a flight phase classification solution that includes transitions between the flight phases by assigning weights based on ground-based distributed sensor readings from cameras and radar. Adding the transitions between flight phases increases the fidelity of flight phase classification and provides deeper insight into flight phase classification by leveraging distributed sensing concepts. Simulation results and post-processed flight test results demonstrate the utility of HME for automatic and robust flight phase classification for real-time AAM operations.

distributed sensing↗

Time scales for formation and spreading of velocity shells of pickup ions in the solar wind

This paper discusses the process of assimilation (pickup) by the solar wind of newly ionized atoms and molecules. Generally, the pickup process is considered to evolve in three stages: (1) the initial interaction of newly created ions with the interplanetary magnetic field to form the ring-beam distribution; (2) pitch angle scattering of the ring beam to form a hollow shell; and (3) slower velocity diffusion to form a partially filled-in shell distribution. Using numerical simulations of turbulence such as would occur naturally in the solar wind and such as would be encountered near cometary bow shocks, the processes of shell formation and evolution are studied, and the results are used to estimate the time scales for shell formation and diffusion in several situations of recent observational interest, the interstellar He data obtained by AMPTE and cometary ion pickup distributions obtained by various spacecraft at comets Giacobini-Zinner and Halley.

Gaffey, J. D., Jr.↗

Modeling of 2008 Kasatochi Volcanic Sulfate Direct Radiative Forcing: Assimilation of OMI SO2 Plume Height Data and Comparison with MODIS and CALIOP Observations

Volcanic SO2 column amount and injection height retrieved from the Ozone Monitoring Instrument (OMI) with the Extended Iterative Spectral Fitting (EISF) technique are used to initialize a global chemistry transport model (GEOS-Chem) to simulate the atmospheric transport and lifecycle of volcanic SO2 and sulfate aerosol from the 2008 Kasatochi eruption, and to subsequently estimate the direct shortwave, top-of-the-atmosphere radiative forcing of the volcanic sulfate aerosol. Analysis shows that the integrated use of OMI SO2 plume height in GEOS-Chem yields: (a) good agreement of the temporal evolution of 3-D volcanic sulfate distributions between model simulations and satellite observations from the Moderate Resolution Imaging Spectroradiometer (MODIS) and Cloud-Aerosol Lidar with Orthogonal Polarisation (CALIOP), and (b) an e-folding time for volcanic SO2 that is consistent with OMI measurements, reflecting SO2 oxidation in the upper troposphere and stratosphere is reliably represented in the model. However, a consistent (approx. 25 %) low bias is found in the GEOS-Chem simulated SO2 burden, and is likely due to a high (approx.20 %) bias of cloud liquid water amount (as compared to the MODIS cloud product) and the resultant stronger SO2 oxidation in the GEOS meteorological data during the first week after eruption when part of SO2 underwent aqueous-phase oxidation in clouds. Radiative transfer calculations show that the forcing by Kasatochi volcanic sulfate aerosol becomes negligible 6 months after the eruption, but its global average over the first month is -1.3W/sq m, with the majority of the forcing-influenced region located north of 20degN, and with daily peak values up to -2W/sq m on days 16-17. Sensitivity experiments show that every 2 km decrease of SO2 injection height in the GEOS-Chem simulations will result in a approx.25% decrease in volcanic sulfate forcing; similar sensitivity but opposite sign also holds for a 0.03 m increase of geometric radius of the volcanic aerosol particles. Both sensitivities highlight the need to characterize the SO2 plume height and aerosol particle size from space. While more research efforts are warranted, this study is among the first to assimilate both satellite-based SO2 plume height and amount into a chemical transport model for an improved simulation of volcanic SO2 and sulfate transport.

Wang, J.↗

Magnetotail Structure and its Internal Particle Dynamics During Northward IMF

This study uses Global magnetohydrodynamic (MHD) simulations driven by solar wind data along with Geotail observations of the magnetotail to investigate the magnetotail's response to changes in the interplanetary magnetic field (IMF); observed events used in the study occurred on March 29, 1993 and February 9, 1995. For events from February 9, 1995, we also use the time-dependent MHD magnetic and electric fields and the large-scale kinetic (LSK) technique to examine changes in the Geotail ion velocity distributions. Our MHD simulation shows that on March 29, 1993, during a long period of steady northward IMF, the tail was strongly squeezed and twisted around the Sun-Earth axis in response to variations in the IMF B(sub y) component. The mixed (magnetotail and magnetosheath) plasma observed by Geotail results from the spacecraft's close proximity to the magnetopause and its frequent crossings of this boundary. In our second example (February 9, 1995) the IMF was also steady and northward, and in addition had a significant B(sub y) component. Again the magnetotail was twisted, but not as strongly as on March 29, 1993. The Geotail spacecraft, located approximately 30 R(sub E) downtail, observed highly structured ion distribution functions. Using the time-dependent LSK technique, we investigate the ion sources and acceleration mechanisms affecting the Geotail distribution functions during this interval. At 1325 UT most ions are found to enter the magnetosphere on the dusk side earthward of Geotail with a secondary source on the dawn side in the low latitude boundary layer (LLBL). A small percentage come from the ionosphere. By 1347 UT the majority of the ions come from the dawn side LLBL. The distribution functions measured during the later time interval are much warmer, mainly because particles reaching the spacecraft from the dawnside are affected by nonadiabatic scattering and acceleration in the neutral sheet.

Ashour-Abdalia, M.↗

Magnetotail Structure and its Internal Particle Dynamics During Northward IMF

This study uses Global magnetohydrodynamic (MHD) simulations driven by solar wind data along with Geotail observations of the magnetotail to investigate the magnetotail's response to changes in the interplanetary magnetic field (IMF); observed events used in the study occurred on March 29, 1993 and February 9, 1995. For events from February 9, 1995, we also use the time-dependent MHD magnetic and electric fields and the large-scale kinetic (LSK) technique to examine changes in the Geotail ion velocity distributions. Our MHD simulation shows that on March 29, 1993, during a long period of steady northward IMF, the tail was strongly squeezed and twisted around the Sun-Earth axis in response to variations in the IMF B(sub y) component. The mixed (magnetotail and magnetosheath) plasma observed by Geotail results from the spacecraft's close proximity to the magnetopause and its frequent crossings of this boundary. In our second example (February 9, 1995) the IMF was also steady and northward, and in addition had a significant B(sub y) component. Again the magnetotail was twisted, but not as strongly as on March 29, 1993. The Geotail spacecraft, located approximately 30 R(sub E) downtail, observed highly structured ion distribution functions. Using the time-dependent LSK technique, we investigate the ion sources and acceleration mechanisms affecting the Geotail distribution functions during this interval. At 1325 UT most ions are found to enter the magnetosphere on the dusk side earthward of Geotail with a secondary source on the dawn side in the low latitude boundary layer (LLBL). A small percentage come from the ionosphere. By 1347 UT the majority of the ions come from the dawn side LLBL. The distribution functions measured during the later time interval are much warmer, mainly because particles reaching the spacecraft from the dawn side are affected by nonadiabatic scattering and acceleration in the neutral sheet.

Ashour-Abdalla, M.↗

Simulation of hypersonic scramjet exhaust

A plan and some preliminary analysis for the accurate simulation of pressure distributions on the afterbody/nozzle portions of a hypersonic scramjet vehicle are described. The objectives fulfilled were to establish the standards of similitude for a hydrogen/air scramjet exhaust interacting with a vehicle afterbody, determine an experimental technique for validation of the procedures that will be used in conventional wind tunnel facilities, suggest a program of experiments for proof of the concept, and explore any unresolved problems in the proposed simulation procedures. It is shown that true enthalpy, Reynolds number, and nearly exact chemistry can be provided in the exhaust flow for the flight regime from Mach 4 to 10 by a detonation tube simulation. A detailed discussion of the required similarity parameters leads to the conclusion that substitute gases can be used as the simulated exhaust gas in a wind tunnel to achieve the correct interaction forces and moments.

Oman, R. A.↗

Demography, dynamics and data: building confidence for simulating changes in the world's forests

Vegetation demographic models (VDMs) are advanced tools for simulating forest responses to climate and land-use changes, and are essential for projecting carbon cycling and large-scale forest management strategies. Despite their increasing incorporation into Earth System Models, VDMs differ in their demographic assumptions, with no prior quantitative comparison of their performance. We benchmarked nine VDMs against observational data from boreal, temperate and tropical sites, assessing their accuracy in predicting tree growth, carbon turnover, biomass stocks and size distributions. Models were simulated under consistent climate conditions with postdisturbance recovery monitored for at least 420 yr. Postdisturbance carbon recovery trajectories showed significant variability while remaining within observational ranges. Initial regrowth rates varied substantially (0.03-0.60, 0.18-0.70 and 0.35-1.10 kgCm-2 yr-1 for boreal, temperate and tropical sites, respectively), influenced by each model's initial forest state. Models captured mature forest carbon content but showed compensating effects between overestimated growth and underestimated mortality rates. This first multi-model benchmarking identifies growth and mortality rates as critical calibration targets and highlights the need to refine postdisturbance establishment conditions for model development. We outline specific benchmarking variables needed to improve predictions of forest responses to environmental change.

demographic vegetation model benchmarking↗

Probabilistic simulation of multi-scale composite behavior

A methodology is developed to computationally assess the probabilistic composite material properties at all composite scale levels due to the uncertainties in the constituent (fiber and matrix) properties and in the fabrication process variables. The methodology is computationally efficient for simulating the probability distributions of material properties. The sensitivity of the probabilistic composite material property to each random variable is determined. This information can be used to reduce undesirable uncertainties in material properties at the macro scale of the composite by reducing the uncertainties in the most influential random variables at the micro scale. This methodology was implemented into the computer code PICAN (Probabilistic Integrated Composite ANalyzer). The accuracy and efficiency of this methodology are demonstrated by simulating the uncertainties in the material properties of a typical laminate and comparing the results with the Monte Carlo simulation method. The experimental data of composite material properties at all scales fall within the scatters predicted by PICAN.

Liaw, D. G.↗

A double-moment multiple-phase four-class bulk ice scheme, Part 1: Description

A detailed ice-phase bulk microphysical scheme has been developed for simulating the hydrometeor distributions of convective and stratiform precipitation in different large-scale environmental conditions. The proposed scheme involves 90 distinct microphysical processes, which predict the mixing ratios and the number concentrations of small ice crystals, snow, graupel, and frozen drops/hail, as well as the mixing ratios of liquid water on wet precipitation ice (snow, graupel, frozen drops). The number of adjustable coefficients has been significantly reduced in comparison with other bulk schemes. Additional improvements have been made to the parameterization in the following areas: (1) representing small ice crystals with nonzero terminal fall velocities and dispersive size distributions, (2) accurate and computationally efficient calculations of precipitation collection processes, (3) reformulating the collection equation to prevent unrealistically large accretion rates, (4) more realistic conversion by riming between different classes of precipitation ice, (5) preventing unrealistically large rates of raindrop freezing and freezing of liquid water on ice, (6) detailed treatment of various rime-splintering ice multiplication mechanisms, (7) a simple representation of the Hobbs-Rangno ice enhancement process, (8) aggregation of small ice crystals and snow, and (9) allowing explicit competition between cloud water condensation and ice deposition rates rather than using saturation adjustment techniques. For the purposes of conserving the higher moments of the particle distributions, preserving the spectral widths (or slopes) of the particle spectra is shown to be more important than strict conservation of particle number concentration when parameterizing changes in ice-particle number concentrations due to melting, vapor transfer processes (sublimation of dry ice, evaporation from wet ice), and conversion between different hydrometeor species. The microphysical scheme is incorporated into a nonhydrostatic cloud model in Part 2 of this study. The model performed well in simulating the radar and microphysical structures of a midlatitude-continental squall lines and a tropical-maritime squall system with minimal tuning of the parameterization, even though the vertical profiles of radar reflectivity differed substantially between these storms.

Ferrier, Brad Shoenberg↗

Implementation of Charged Particle Behavior in Discrete Element Method (DEM) Simulations

Lunar landers will agitate the surface of the Moon with an exhaust plume during descent which will, due to the particulate nature of the lunar regolith, loosen and eject grains from the surface. This ejection is not only coupled with the charged plume gas, but also results in significant particle-particle interactions. Settling of these grains after plume effects have subsided takes much longer than expected in a ballistic trajectory. The prevailing hypothesis attributes this behavior to the accumulated charge on the particles. We are thus developing a discrete element method (DEM) approach to explore these charged particle interactions on the lunar surface. The Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) Improved for General Granular and Granular Heat Transfer Simulations (LIGGGHTS) software package provides a DEM modeling framework for granular interactions. It includes many complexities such as non-spherical particle shapes, cohesion and frictional forces, and heat transfer, but has no provision for inter-particle electrostatic forces and charge transfer that are important to examine in the lunar environment. In this work, a standard Coulomb potential and a Yukawa potential are integrated into the LIGGGHTS framework to provide a basis for particle-particle electrostatic interactions, as well as a gravitational potential to enable inter-grain gravitational interactions. A preliminary approach to charge transfer between grains incorporating properties such as work function and electrical conductivity to the library of available material characteristics will be presented. Several scenarios have been simulated that include charged particle interactions within a diffuse granular gas, settling of charged grains into a regolith bed, sliding of granular material along an incline, and vibration of settled grains to produce a behavior similar to fluidization. There are numerous challenges to incorporate realistic interactions between complex lunar particles. Currently, grains are modeled to behave as if the entirety of the charge acts at the center of mass, such as conductors with spherical symmetry and insulators with homogeneously distributed charge. We are developing improvements that will include the use of non-spherical particle geometries, as well as reasonable approximations of insulating/dielectric materials that have non-uniform charge distributions. The cases simulated thus far will be examined in a relevant environment within a vacuum chamber to validate the simulations. These simulations will be bounded by experiments utilizing high-speed camera observations of the motion for validation. The grains in the experiment will exchange charge during their motion and this can be quantified by collection within a charge measurement device such as a Faraday cup. Such a device may be modeled within the software by defining an integration region and computing the contained charge as a function of simulation time, allowing for side-by-side comparison of simulated and measured bulk charging results. Any differences will be reconciled by updating the mathematical mechanisms described within the simulation suite. Successfully combining results from experiments within a relevant environment into the LIGGGHTS framework will improve modeling of the charged grain dynamics experienced on the Moon to provide insights into dust behavior for future lunar exploration missions.

Electrostatics↗