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At least 1,171 records · Page 65

Formation and Recondensation of Complex Organic Molecules During Protostellar Luminosity Outbursts

During the formation of stars, the accretion of surrounding material toward the central object is thought to undergo strong luminosity outbursts followed by long periods of relative quiescence, even at the early stages of star formation when the protostar is still embedded in a large envelope. We investigated the gas-phase formation and recondensation of the complex organic molecules (COMs) di-methyl ether and methyl formate, induced by sudden ice evaporation processes occurring during luminosity outbursts of different amplitudes in protostellar envelopes. For this purpose, we updated a gas-phase chemical network forming COMs in which ammonia plays a key role. The model calculations presented here demonstrate that ion-molecule reactions alone could account for the observed presence of di-methyl ether and methyl formate in a large fraction of protostellar cores without recourse to grain-surface chemistry, although they depend on uncertain ice abundances and gas-phase reaction branching ratios. In spite of the short outburst timescales of about 100 years, abundance ratios of the considered species higher than 10% with respect to methanol are predicted during outbursts due to their low binding energies relative to water and methanol which delay their recondensation during cooling. Although the current luminosity of most embedded protostars would be too low to produce complex organics in the hot-core regions that are observable with current sub-millimetric interferometers, previous luminosity outburst events would induce the formation of COMs in extended regions of protostellar envelopes with sizes increasing by up to one order of magnitude.

astrochemistry↗

Mars Pathfinder Landing Site: Evidence for a Change in Wind Regime from Lander and Orbiter Data

Surface features related to the wind are observed in the vicinity of the Mars Pathfinder (MPR landing site data from the lander and in data from orbit by the Viking Orbiter and Mars Global Surveyor missions. Features seen from the surface include wind tails associated with small rocks, barchanoid duneforms, ripplelike patterns, and ventifact flutes cut into some rocks. Features seen from orbit include wind tails associated with impact craters, ridges inferred to be duneforms, and modified crater rims interpreted to have been eroded and mantled by windblown material. The orientations of these features show two prevailing directions. One is inferred to represent winds from the northeast, which is consistent with strongest winds predicted by a general circulation model to occur during the Martian northern winter under current conditions. A second wind blowing from the ESE was responsible for modifying the crater rims and cutting some of the ventifacts. The two wind regimes could reflect a change in climate related to Mars' obliquity or some other, unknown factor. Regardless of the cause, the MPF area has been subjected to a complex pattern of winds and supply of small particles, and the original surface formed by sedimentary processes from Tiu and Ares Vallis flooding events has been modified by repeated burial and exhumation.

Greeley, Ronald↗

Temperature Field Reconstruction of Surfaces Heated Through Radiative Heat Transfer Using Convolutional Neural Networks

Microreactors could play a crucial role in decarbonizing our energy portfolio. However, their development and implementation come with specific challenges, particularly regarding cost. Due to their compact size and the harsh operational environment, collecting real-time data on reactor operation can be challenging. Many probe designs are unable to withstand extreme conditions (e.g., temperature, radiation) in the reactor. In this context, using convolutional neural networks (CNNs) can pave the way for developing a nonintrusive approach that relies solely on ex-core sensors. A well-trained physics-informed CNN can reconstruct the distribution of a given physical quantity over a domain using only a few sensors, allowing us to reconstruct the desired field distribution even in a limited space or complex geometries where a large array of sensors is impractical. In this work, we present the initial steps toward developing a real-time tool for monitoring the thermal behavior of nuclear reactor pressure vessels. Based on an experimental setup, a computational model using the Multiphysics Object-Oriented Simulation Environment (moose) framework was built, where the Ray Tracing and Heat Conduction modules were used to evaluate the temperature distribution over a convex metal surface heated through radiative heat transfer. This metal surface represents a section of a heated nuclear reactor vessel wall. The model also accounts for solid mechanics physics through the moose Solid Mechanics module. In situ experimental data, acquired from a Texas A&M facility, were used to validate the computational model. Part of the data generated by the moose model was used to train the convolutional neural network to reconstruct the vessel wall's outer surface temperature. The CNN generalization was then compared against the experimental and computational data.

Aldeia Machado, Luiz Carlos↗

Screening of Therapeutic Agents for COVID-19 Using Machine Learning and Ensemble Docking Studies

The current pandemic demands a search for therapeutic agents against the novel coronavirus SARS-CoV-2. In this work, we present an efficient computational strategy that combines machine learning (ML)-based models and high-fidelity ensemble docking studies to enable rapid screening of possible therapeutic ligands. Targeting the binding affinity of molecules for either the isolated SARS-CoV-2 S-protein at its host receptor region or the S-protein:human ACE2 interface complex, we screen ligands from drug and biomolecule data sets that can potentially limit and/or disrupt the host-virus interactions. Top scoring one hundred eighty-seven ligands (with 75 approved by the Food and Drug Administration) are further validated by all atom docking studies. Important molecular descriptors ( 2 χ n , topological surface area, and ring count) and promising chemical fragments (oxolane, hydroxy, and imidazole) are identified to guide future experiments. Overall, this work expands our knowledge of small-molecule treatment against COVID-19 and provides a general screening pathway (combining quick ML models with expensive high-fidelity simulations) for targeting several chemical/biochemical problems.

60 APPLIED LIFE SCIENCES↗

Impact of Forest Canopy Structure on Buoyant Plume Dynamics During Wildland Fires

Heterogeneous forest canopies can generate complex turbulent structures, but in the presence of a fire plume, these interactions are not fully understood. This study investigates the influence of forest canopy heterogeneity on buoyant plume dynamics resulting from surface thermal anomalies representing wildland fires, utilizing Large Eddy Simulation (LES). The Parallelized Large-Eddy Simulation Model (PALM) was employed to simulate six canopy configurations: no canopy, homogeneous canopy, external plume-edge canopy, internal plume-edge canopy, 100 m gap canopy, and 200 m gap canopy. Each configuration was analyzed with and without a static surface heat flux patch of 5000 W ∙ m -2 , resulting in a resting buoyant plume. Simulations were conducted under three crosswind speeds: 0, 5, and 10 m ∙ s -1 . Results show that canopy structure significantly modifies plume behavior, mean flow, and turbulent kinetic energy (TKE) budgets. Plume updraft speed and tilt varied with canopy configuration and crosswind speed. Horizontal pressure gradients associated with plume-atmosphere interaction were modified based on the canopy configuration, resulting in varying crosswind speed reductions at the plume region. Strong momentum absorption was observed above the canopy for the crosswind cases, with the greatest enhancement in the gap canopies. Momentum injection from below the canopy due to the heat source was also observed, resulting in plume structure modulation based on canopy configuration. TKE was found to be the largest in the gap canopy configurations. TKE budget analysis revealed that buoyant production dominated over shear production. At the center of the heat patch, the gap canopy configurations showed enhanced buoyancy within the gap. These results improve our knowledge of fire-canopy-atmosphere interactions that can inform fire models on the impacts of canopy heterogeneity on plume dynamics and ember ejections.

54 ENVIRONMENTAL SCIENCES↗

Electro-reduction of organics on metal cathodes: A multiscale-modeling study of benzaldehyde on Au (111)

Here, we present a multiscale modeling study on the electro-reduction of benzaldehyde (BZY) on Au(111) under realistic electrochemical conditions. To model the electrochemical cell, we adopt a capacitor model in which complex solvents are confined between a Au cathode and a carbon anode. Classical molecular dynamics simulations reveal that electrode charge density and the presence of alcohol show strong effects on the density, adsorption geometry and dynamics of benzaldehyde on the Au electrode. Under charging conditions, the surface concentration of benzaldehyde on the Au electrode decreases, while the content of other species increases. Finally, we proposed a scheme that correlates the electric current running through the Au/solvent interface with the applied bias. This study provides a molecular level understanding of how solvent composition, in this case water/alcohol content, controls the activity of electrocatalytic hydrogenation

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Coprecipitation of Fe/Cr Hydroxides at Organic–Water Interfaces: Functional Group Richness and (De)protonation Control Amounts and Compositions of Coprecipitates

Iron/chromium hydroxide coprecipitation controls the fate and transport of toxic chromium (Cr) in many natural and engineered systems. Organic coatings on soil and engineered surfaces are ubiquitous; however, mechanistic controls of these organic coatings over Fe/Cr hydroxide coprecipitation are poorly understood. Here, Fe/Cr hydroxide coprecipitation was conducted on model organic coatings of humic acid (HA), sodium alginate (SA), and bovine serum albumin (BSA). The organics bonded with SiO 2 through ligand exchange with carboxyl (-COOH), and the adsorbed amounts and pK(a) values of -COOH controlled surface charges of coatings. The adsorbed organic films also had different complexation capacities with Fe/Cr ions and Fe/Cr hydroxide particles, resulting in significant differences in both the amount (on HA > SA(-COOH) >> BSA(-NH 2 )) and composition (Cr/Fe molar ratio: on BSA(-NH2) >> HA > SA(-COOH)) of heterogeneous precipitates. Negatively charged -COOH attracted more Fe ions and oligomers of hydrolyzed Fe/Cr species and subsequently promoted heterogeneous precipitation of Fe/Cr hydroxide nanoparticles. Organic coatings containing -NH 2 were positively charged at acidic pH because of the high pK(a) value of the functional group, limiting cation adsorption and formation of coprecipitates. Meanwhile, the higher local pH near the -NH 2 coatings promoted the formation of Cr(OH) 3 . Finally, this study advances fundamental understanding of heterogeneous Fe/Cr hydroxide coprecipitation on organics, which is essential for successful Cr remediation and removal in both natural and engineered settings, as well as the synthesis of Cr-doped iron (oxy)hydroxides for material applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Roadmap on methods and software for electronic structure based simulations in chemistry and materials

This Roadmap article provides a succinct, comprehensive overview of the state of electronic structure methods and software for molecular and materials simulations. Seventeen distinct sections collect insights by 51 leading scientists in the field. Each contribution addresses the status of a particular area, as well as current challenges and anticipated future advances, with a particular eye towards software related aspects and providing key references for further reading. Foundational sections cover density functional theory and its implementation in real-world simulation frameworks, Green's function based many-body perturbation theory, wave-function based and stochastic electronic structure approaches, relativistic effects and semiempirical electronic structure theory approaches. Subsequent sections cover nuclear quantum effects, real-time propagation of the electronic structure, challenges for computational spectroscopy simulations, and exploration of complex potential energy surfaces. The final sections summarize practical aspects, including computational workflows for complex simulation tasks, the impact of current and future high-performance computing architectures, software engineering practices, education and training to maintain and broaden the community, as well as the status of and needs for electronic structure based modeling from the vantage point of industry environments. Overall, the field of electronic structure software and method development continues to unlock immense opportunities for future scientific discovery, based on the growing ability of computations to reveal complex phenomena, processes and properties that are determined by the make-up of matter at the atomic scale, with high precision.

36 MATERIALS SCIENCE↗

Thermal Performance of Triply Periodic Minimal Surface Lattice Structures in Single-Phase Dielectric Fluid Cooling of Power Electronics

Additive manufacturing has transformed thermal management by enabling the production of complex, optimized geometries that conventional manufacturing methods cannot achieve. This study investigates the single-phase convective heat transfer performance of gyroid triply periodic minimal surface (TPMS) lattice structures with functional porosity. TPMS structures provide high surface area to volume ratios and are amenable to 3D printing. A gyroid numerical model was created and validated against an existing experimental study with a similar feature size to the investigated geometries. The TPMS structure has a periodic width of 1.6 mm, a length of 10 mm, and a height of 4 mm, with a functional porosity ranging from 0.5 to 0.8, decreasing with distance from the heated surface. Three different flow configurations were examined for an inlet fluid temperature of 70 °C. The inlet velocities range from 0.01 to 1.2 m/s, corresponding to a Reynolds number range of 10–900 with a heat flux of 50 W/cm 2 applied at the base. AmpCool ® AC-110 dielectric fluid (Prandtl number 59.5) was used as the coolant. Thermal performance and friction characteristics were studied for the three flow orientations. The parallel flow configuration was identified as the most efficient for heat removal. A detailed analysis of the numerical results highlights the underlying physics behind the thermal performance differences among the flow configurations.

33 ADVANCED PROPULSION SYSTEMS↗

Planar Collisionless Shock Simulations with the Semi-implicit Particle-in-cell Model FLEKS

This study investigates the applicability of the semi-implicit particle-in-cell code FLexible Exascale Kinetic Simulator (FLEKS) to heliospheric shock simulations. We examine one- and two-dimensional local planar shock simulations, initialized using MHD states with upstream conditions representative of plasmas in the hypersonic, β ∼ 1 regime, for both quasi-perpendicular and quasi-parallel configurations. The refined algorithm in FLEKS proves robust, enabling accurate shock simulations with a grid resolution on the order of the electron inertial length d e . Our simulations successfully capture key shock features, including shock structures (foot, ramp, overshoot, and undershoot), upstream and downstream waves (fast magnetosonic, whistler, Alfvén ion-cyclotron, and mirror modes), and non-Maxwellian particle distributions. Crucially, we find that at least two spatial dimensions are critical for accurately reproducing downstream-wave physics in quasi-perpendicular shocks and capturing the complex dynamics of quasi-parallel shocks, including surface rippling, shocklets, short, large-amplitude magnetic structures, magnetic reconnection, and jets. Furthermore, our parameter studies demonstrate the impact of mass ratio and grid resolution on shock physics. This work provides valuable guidance for selecting appropriate physical and numerical parameters for shock simulations using a semi-implicit PIC method, paving the way for incorporating kinetic shock processes into large-scale collisionless plasma simulations with the MHD-AEPIC model.

plasma astrophysics↗

Rotation and precession of cometary nuclei

The given review is concerned with a recent breakthrough in the investigation of polar-axis orientations and spin rates, and with the implications for the surface structure of cometary nuclei. The rotation data for twelve comets are summarized in a table. The progress achieved in the past few years has demonstrated that seemingly complex relations among observed physical and dynamical properties of comets can consistently be interpreted in terms of Whipple's (1950, 1951) model of a rotating icy-conglomerate nucleus. The nucleus, probably a few kilometers in diameter for an average comet, is believed to lose mass more or less continuously. Attention is given to the outgassing asymmetry, a formulation of the geometry of the directed ejection, and the role of rotation in cometary outbursts and splitting.

Sekanina, Z.↗

Observation of mesoscale ocean features in the northeast Pacific using Geosat radar altimetry data

Mesoscale circulation in the Gulf of Alaska is studied by means of processed Geosat radar altimetry results with comparisons to observations of mesoscale eddies and surface circulation. The first set of Geosat data is treated by sea-surface height (SSH) binning in 1-deg latitude x 2-deg longitude boxes and analyzed by complex empirical orthogonal functions and 2D spectral analysis. The second set is taken from ascending Geosat tracks and analyzed as a time series. The Geosat data are compared to observational data including mesoscale eddies and fluctuations in mean surface circulation as well as sea-surface signals generated by numerical models. The data demonstrate the feasibility of a westward propagation of sea-level anomalies, and the Geosat SSH data are found to agree well with model solutions of seasonal variations in sea level in the northeast Pacific.

Matthews, Paul E.↗

Space transportation vehicle design evaluation using saturated designs

An important objective in the preliminary design and evaluation of space transportation vehicles is to find the best values of design variables that optimize the performance characteristic (e.g. dry weight). For a given configuration, the vehicle performance can be determined by the use of complex sizing and performance evaluation computer programs. These complex computer programs utilize iterative algorithms and they are generally too expensive and/or difficult to use directly in multidisciplinary design optimization. An alternative is to use response surface methodology (RSM) and obtain quadratic polynomial approximations to the functional relationships between performance characteristics and design variables. In RSM, these approximation models are then used to determine optimum design parameter values and for rapid sensitivity studies. Constructing a second-order model requires that 'n' design parameters be studied at least at 3 levels (values) so that the coefficients in the model can be estimated. There, 3(n) factorial experiments (point designs or observations) may be necessary. For small values of 'n' such as two or three, this design works well. However, when a large number of design parameters are under study, the number of design points required for a full-factorial design may become excessive. Fortunately, these quadratic polynomial approximations can be obtained by selecting an efficient design matrix using central composite designs (CCD) from design of experiments theory. Each unique point design from the CCD matrix is then conducted using computerized analysis tools (e.g. POST, CONSIZ, etc.). In the next step, least squares regression analysis is used to calculate the quadratic polynomial coefficients from the data. However, in some multidisciplinary applications involving a large number of design variables and several disciplines, the computerized performance synthesis programs may get too time consuming and expensive to run even with the use of efficient central composite designs. In such cases, it may be preferable to keep the number of design points to an absolute minimum and trade some model accuracy with cost. For this purpose, another class of experimental designs, called saturated D-optimal designs may be utilized for generating a matrix of vehicle designs. A design is called saturated when the number of design points is exactly equal to the number of terms in the model to be fitted. As a result, saturated designs require the absolute minimum number of design points ((n+1)(n+2)/s) to estimate the quadratic polynomial model coefficients. Saturated designs can be generated using the D-optimality criterion. A good saturated design should give rise to least squares estimates with minimum generalized variance.

Unal, Resit↗

A Robust Multi-Scale Modeling System for the Study of Cloud and Precipitation Processes

During the past decade, numerical weather and global non-hydrostatic models have started using more complex microphysical schemes originally developed for high resolution cloud resolving models (CRMs) with 1-2 km or less horizontal resolutions. These microphysical schemes affect the dynamic through the release of latent heat (buoyancy loading and pressure gradient) the radiation through the cloud coverage (vertical distribution of cloud species), and surface processes through rainfall (both amount and intensity). Recently, several major improvements of ice microphysical processes (or schemes) have been developed for cloud-resolving model (Goddard Cumulus Ensemble, GCE, model) and regional scale (Weather Research and Forecast, WRF) model. These improvements include an improved 3-ICE (cloud ice, snow and graupel) scheme (Lang et al. 2010); a 4-ICE (cloud ice, snow, graupel and hail) scheme and a spectral bin microphysics scheme and two different two-moment microphysics schemes. The performance of these schemes has been evaluated by using observational data from TRMM and other major field campaigns. In this talk, we will present the high-resolution (1 km) GeE and WRF model simulations and compared the simulated model results with observation from recent field campaigns [i.e., midlatitude continental spring season (MC3E; 2010), high latitude cold-season (C3VP, 2007; GCPEx, 2012), and tropical oceanic (TWP-ICE, 2006)].

Tao, Wei-Kuo↗

Impact and Crashworthiness Characteristics of Venera Type Landers for Future Venus Missions

In this paper an in-depth investigation of the structural design of the Venera 9-14 landers is explored. A complete reverse engineering of the Venera lander was required. The lander was broken down into its fundamental components and analyzed. This provided in-sights into the hidden features of the design. A trade study was performed to find the sensitivity of the lander's overall mass to the variation of several key parameters. For the lander's legs, the location, length, configuration, and number are all parameterized. The size of the impact ring, the radius of the drag plate, and other design features are also parameterized, and all of these features were correlated to the change of mass of the lander. A multi-fidelity design tool used for further investigation of the parameterized lander was developed. As a design was passed down from one level to the next, the fidelity, complexity, accuracy, and run time of the model increased. The low-fidelity model was a highly nonlinear analytical model developed to rapidly predict the mass of each design. The medium and high fidelity models utilized an explicit finite element framework to investigate the performance of various landers upon impact with the surface under a range of landing conditions. This methodology allowed for a large variety of designs to be investigated by the analytical model, which identified designs with the optimum structural mass to payload ratio. As promising designs emerged, investigations in the following higher fidelity models were focused on establishing their reliability and crashworthiness. The developed design tool efficiently modelled and tested the best concepts for any scenario based on critical Venusian mission requirements and constraints. Through this program, the strengths and weaknesses inherent in the Venera-Type landers were thoroughly investigated. Key features identified for the design of robust landers will be used as foundations for the development of the next generation of landers for future exploration missions to Venus.

Schroeder, Kevin↗

The Potential Impact of Satellite-Retrieved Cloud Parameters on Ground-Level PM2.5 Mass and Composition

Satellite-retrieved aerosol optical properties have been extensively used to estimate ground-level fine particulate matter (PM2.5) concentrations in support of air pollution health effects research and air quality assessment at the urban to global scales. However, a large proportion, approximately 70%, of satellite observations of aerosols are missing as a result of cloud-cover, surface brightness, and snow-cover. The resulting PM2.5 estimates could therefore be biased due to this non-random data missingness. Cloud-cover in particular has the potential to impact ground-level PM2.5 concentrations through complex chemical and physical processes. We developed a series of statistical models using the Multi-Angle Implementation of Atmospheric Correction (MAIAC) aerosol product at 1 km resolution with information from the MODIS cloud product and meteorological information to investigate the extent to which cloud parameters and associated meteorological conditions impact ground-level aerosols at two urban sites in the US: Atlanta and San Francisco. We find that changes in temperature, wind speed, relative humidity, planetary boundary layer height, convective available potential energy, precipitation, cloud effective radius, cloud optical depth, and cloud emissivity are associated with changes in PM2.5 concentration and composition, and the changes differ by overpass time and cloud phase as well as between the San Francisco and Atlanta sites. A case-study at the San Francisco site confirmed that accounting for cloud-cover and associated meteorological conditions could substantially alter the spatial distribution of monthly ground-level PM2.5 concentrations.

MAIAC AO↗

Global Soil Water Estimates as Landslide Predictor: The Effectiveness of SMOS, SMAP, and GRACE Observations, Land Surface Simulations, and Data Assimilation

This global feasibility study assesses the potential of coarse-scale, gridded soil water estimates for the probabilistic modeling of hydrologically-triggered landslides, using Soil Moisture Ocean Salinity (SMOS), Soil Moisture Active Passive (SMAP) and Gravity Recovery and Climate Experiment (GRACE) remote sensing data, Catchment Land Surface Model (CLSM) simulations and six data products based on the assimilation of SMOS, SMAP, and/or GRACE observations into CLSM. SMOS or SMAP observations (~40-km resolution) are only available for less than 20% of the globally reported landslide events, because they are intermittent and uncertain in regions with complex terrain. GRACE terrestrial water storage estimates include 75% of the reported landslides but have coarse spatial and temporal resolutions (monthly, ~300-km). CLSM soil water simulations have the added advantage of complete spatial and temporal coverage, and are found to be able to distinguish between “stable slope” (no landslide) conditions and landslide-inducing conditions in a probabilistic way. Assimilating SMOS and/or GRACE data increases the landslide probability estimates based on soil water percentiles for the reported landslides, relative to model-only estimates at 36-km resolution for the period 2011-2016, unless the CLSM model-only soil water content is already high (≥ 50th percentile). The SMAP Level 4 data assimilation product (at 9-km resolution, period 2015-2019) more generally updates the soil water conditions towards higher landslide probabilities for the reported landslides, but is similar to model-only estimates for the majority of landslides where SMAP data cannot easily be converted to soil moisture owing to complex terrain.

Anne Felsberg↗

Design of a Lunar Plume-Surface Interaction Measurement System

Plume-surface interactions between a rocket plume and the lunar surface will be studied in-situ during two of NASA’s upcoming Commercial Lunar Payload Services Program missions. The payload, Stereo Cameras for Lunar Plume-Surface Studies (SCALPSS), will employ a multiple-camera photogrammetry system to obtain stereo images of the lunar regolith before, during, and after significant erosion and subsequent crater formation. The evaluation of measurement system capabilities and design process of the payload is informed by computational fluid dynamics predictions, accuracy modeling based on experimental data, camera simulation, and lander design, all of which are combined in the Virtual Diagnostic Interface. The second SCALPSS mission, traveling to the moon on Firefly Aerospace’s Blue Ghost lander in early 2023, aims to build on the design and complexity of the first payload, which is launching in early 2022 on Intuitive Machines’ Nova-C lander. The Blue Ghost SCALPSS mission will include two additional cameras and a total of three different lens focal lengths which will target specific points in the vehicle’s descent to obtain quantitative and accurate 3D reconstruction of the lunar surface both prior to and after crater formation.

photogrammetry↗