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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Optical Properties and Aging of Light Absorbing Secondary Organic Aerosol

The light-absorbing organic aerosol (OA), commonly referred to as “brown carbon (BrC)”, has attracted considerable attention in recent years because of its potential to affect atmospheric radiation balance, especially in the ultraviolet region and thus impact photochemical processes. A growing amount of data has indicated that BrC is prevalent in the atmosphere, which has motivated numerous laboratory and field studies; however, our understanding of the relationship between the chemical composition and optical properties of BrC remains limited. We conducted chamber experiments to investigate the effect of various VOC precursors, NOx concentrations, photolysis time and relative humidity (RH) on the light absorption of selected secondary organic aerosols (SOA). Light absorption of chamber generated SOA samples, especially aromatic SOA, was found to increase with NOx concentration, at moderate RH, and for the shortest photolysis aging times. The highest mass absorption coefficients (MAC) value is observed from toluene SOA products formed under high NOx conditions at moderate RH, in which nitro-aromatics were previously identified as the major light absorbing compounds. BrC light absorption is observed to decrease with photolysis time, correlated with a decline of the organonitrate fraction of SOA. SOA formed from mixtures of aromatics and isoprene absorb less visible and UV light than SOA formed from aromatic precursors alone on a mass basis. However, the mixed-SOA absorption was underestimated when optical properties were predicted using a two-product SOA formation model, as done in many current climate models. Further investigation, including analysis on detailed mechanisms, are required to explain the discrepancy.

Brown Carbon↗
DOE OSTI2018

Structure and mutagenic analysis of the lipid II flippase MurJ from Escherichia coli

The peptidoglycan cell wall provides an essential protective barrier in almost all bacteria, defining cellular morphology and conferring resistance to osmotic stress and other environmental hazards. The precursor to peptidoglycan, lipid II, is assembled on the inner leaflet of the plasma membrane. However, peptidoglycan polymerization occurs on the outer face of the plasma membrane, and lipid II must be flipped across the membrane by the MurJ protein before its use in peptidoglycan synthesis. Due to its central role in cell wall assembly, MurJ is of fundamental importance in microbial cell biology and is a prime target for novel antibiotic development. However, relatively little is known regarding the mechanisms of MurJ function, and structural data for MurJ are available only from the extremophile Thermosipho africanus. Here, we report the crystal structure of substrate-free MurJ from the gram-negative model organism Escherichia coli, revealing an inward-open conformation. Taking advantage of the genetic tractability of E. coli, we performed high-throughput mutagenesis and next-generation sequencing to assess mutational tolerance at every amino acid in the protein, providing a detailed functional and structural map for the enzyme and identifying sites for inhibitor development. Finally, through the use of sequence coevolution analysis, we identify functionally important interactions in the outward-open state of the protein, supporting a rocker-switch model for lipid II transport.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Magnetosphere Evolution and Precursor-driven Electromagnetic Signals in Merging Binary Neutron Stars

We detail new force-free simulations to investigate magnetosphere evolution and precursor electromagnetic (EM) signals from binary neutron stars. Our simulations fully follow a representative inspiral motion, capturing the intricate magnetospheric dynamics and their impact on EM outflows. We explore a range of stellar magnetic moment orientations and relative strengths, finding that the magnetospheres and Poynting flux evolution are strongly configuration dependent. The Poynting flux exhibits pulsations at twice the orbital frequency, 2Ω, and is highly anisotropic, following a power-law dependence on orbital frequency. The index ranges from 1 to 6, shaped by the intricate dynamics of the magnetospheres. Furthermore, we present the first computation of (1) the EM forces acting on the star surfaces, revealing the presence of torques that, for highly magnetized stars, could influence the orbital dynamics or break the crust; (2) the high-energy emission signals from these systems by adopting the established isolated pulsar theory. Assuming curvature radiation in the radiation-reaction limit, we find that photons could reach TeV–PeV energies in the last ∼ms for magnetic field strengths 10 10 –10 15 G. However, our analysis of single photon magnetic pair production suggests that these photons are unlikely to escape, with the MeV band emerging as a promising observational window for precursor high-energy emission. In this framework, we construct high-energy emission skymaps and light curves, exploring observational implications. Finally, we propose potential precursor radio emission and delayed afterglow echoes from magnetized outflows, which may contribute to late-time rebrightening in short gamma-ray bursts or to orphan afterglows.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Belle Physics at Wayne State

The major goals of our work on Belle II were to complete our contributions, a 64-channel PIN diode-based radiation monitor, to the precursor detector called Beast II and the electronics for the endcap K-Long/Muon (E-KLM) detector. This was done by Professor Cinabro, Technician Gutierrez, and undergraduate labor supported by US-Japan funds. Professor Bonvicini through US-Japan funds led the development and installation of a beamstrahlung monitor system in the Belle II interaction region. Graduate students Farhat and DiCarlo worked on this. We also worked on charm physics analysis.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Expanding the Zinc Precursor Toolbox: A Comparative Study of Precursors for Thermal ALD of ZnO Thin Films

Atomic layer deposition (ALD) of zinc oxide (ZnO) has been widely researched using diethyl zinc (DEZ)-based methods. The significant importance of thin films of ZnO as transparent conductive oxides (TCO) in optoelectronic devices and photovoltaics warrants examining alternative Zn precursors for ZnO ALD as potential replacements for the pyrophoric DEZ. In this study, we investigated three alternative Zn precursors: Zn(EEKI)2, Zn(DMP)2, ZnEt(HMDS), in the process development for high-quality ZnO thin films and compared them to DEZ. The ALD processes were studied using in situ spectroscopic ellipsometry. The properties of the ALD ZnO films were characterized using ex situ X-ray photoelectron spectroscopy (XPS), Rutherford backscattering spectrometry and nuclear reaction analysis (RBS/NRA), X-ray diffraction (XRD), atomic force microscopy (AFM), transmission electron microscopy (TEM), and ultraviolet-visible (UV/Vis) spectrophotometry. These measurements confirmed the formation of pure, stoichiometric, and polycrystalline ZnO films using all four Zn precursors. Although the selected precursors are chemically diverse Zn compounds, they all yielded saturating ALD processes and high-quality ZnO thin films at 200 °C. This study highlights the potential benefits of alternative zinc precursors in designing ALD processes for ZnO thin films.

Obenlüneschloß, Jorit↗
DOE OSTI2022

Film formation mechanisms in mixed-dimensional 2D/3D halide perovskite films revealed by in situ grazing-incidence wide-angle X-ray scattering

We report mixed dimensionality 2D/3D hybrid halide perovskites retain the stability of 2D perovskites (formula (A')2(A)n-1PbnI3n+1) and long diffusion lengths of the 3D materials (formula AMX3), thereby affording solar cells with extended stability as well as state of the art efficiencies approaching that of the 3D materials. These films are made by spin coating precursor solutions with arbitrarily large average layer thickness n ($\langle$n$\rangle$ > 7) to give films with both 2D and 3D phases present. While the 2D and 3D perovskite film formation mechanisms have been studied previously, little is understood about composite 2D/3D film formation. We used in situ grazing-incidence wide-angle scattering (GIWAXS) with synchrotron radiation to fully characterize films fabricated from precursor solutions with stoichiometries of (BA) 2 (MA) n-1 Pb n I 3n+1 ($\langle$n$\rangle$ = 3, 4, 5, 7, “12,” “50,” and ∞ (MAPbI 3 )). Four different mechanisms are seen depending on the stoichiometry in the precursor solution. When $\langle$n$\rangle$ = 3, oriented perovskite grows directly. For $\langle$n$\rangle$ = 4-5, the needle-shaped solvate (MA) 2 Pb 3 I 8 ·2DMF forms concomitantly with the oriented perovskite which leads to 2D/3D composite films. For $\langle$n$\rangle$ ≥ 7, this solvate dominates and unoriented perovskite grows in secondarily. For 3D perovskite, the solvate is the only phase formed. Kinetic analysis shows faster and earlier growth of the solvate with increasing $\langle$n$\rangle$. Using this knowledge, we show that the undesirable solvate mechanism can be reduced by addition of excess ammonium iodide in the precursor solution to give highly oriented films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Data-driven Detection and Early Prediction of Thermoacoustic Instability in a Multi-nozzle Combustor

Thermoacoustic instability (TAI) is a critical issue in modern lean-burn gas-turbine combustors, which is induced by a strong coupling between the resonant combustor acoustics and fluctuations in the heat release rate. This instability may lead to high-amplitude pressure waves that generate undesirable noise levels as well as fatigue stresses in mechanical structures of the combustor. The intense pressure fluctuations due to TAI may also cause large flow perturbations and possibly flow reversal that may lead to flame oscillations, flame liftoff, and even flame blow-out. Hence, there is a strong need for exercising control actions in a timely fashion to mitigate the TAI phenomena. Anomaly detection is an essential prerequisite to the design of a good controller and such a detector must be able to reliably predict a forthcoming TAI. To detect and predict the onset of a TAI from an ensemble of pressure time series, this paper investigates three data-driven methods: Fast Fourier transform (FFT), symbolic time series analysis (STSA), and hidden Markov modeling (HMM). The main focus of the paper is to make a comparative evaluation of these three anomaly detection methods for classification of the current regime of operation into stable and unstable categories as well as for real-time identification of precursors to impending instabilities with short-length time series of measured variables (e.g., pressure oscillations). Finally, the results, generated on experimental data from a multi-nozzle combustor apparatus, have been compared to evaluate the performance of FFT, STSA, and HMM methods for TAI analysis.

42 ENGINEERING↗
DOE OSTI2021

LX-17 Thermal Decomposition-Characterization of Solid Residues from Cook-Off in a Small-Scale Vessel Under Confinement

Concerns surround whether insensitive (or any) energetic materials are more dangerous to handle when exposed to abnormal thermal environments. This study characterizes the residual material remaining after LX-17 (92.5 % 1,3,5-triamino 2,4,6-trinitro benzene (TATB) and 7.5 % Kel-F) is exposed to various thermal environments in a sealed small-scale vessel cook-off test reactor (heated at 0.1 to 100 °C/min until the reactor opened at 3000 psi (20.7 MPa)). Previous work has shown no additional sensitivity of these residues as evaluated by small-scale safety analysis, but characterization on the molecular scale indicates the TATB is transformed to more reactive compounds as well as the residue could be precursors to toxic gases. The solids and chars were characterized by various analytical methods. Heat-flow measurements indicated exothermic release is due to a mixture of residual TATB and related decomposition products (which may be more energetic). The N/C and O/N ratios indicated a material much more degraded than TATB. Primarily, the solids were a network of amorphous C inter-dispersed with N and O. Types of bonding include C–C, C–N, N–H, N–C, N=C, N≡C, C–O=, and –OH. Solvent extracts of the solids showed TATB decomposition intermediates benzo-furazans and benzo-furoxans, substituted TATB (mono-nitroso, hydroxyl, and chlorinated) along with several unidentified smaller molecules. These results indicate thermal treatment produces an amorphous carbon residue with heteroatoms incorporated through differing functionality, varying depending upon the thermal severity of exposure. These structures also could further decompose producing toxic light gases (such as cyanide).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Structural, magnetic and optical properties of ZnO nanostructures converted from ZnS nanoparticles

Graphical abstract: The phase conversion of ZnS to highly crystalline hexagonal ZnO was done by heat treatment. - Highlights: • Phase change of cubic ZnS to hexagonal ZnO via heat treatment. • Band gap was found to decrease with increasing calcinations temperature. • ZnO samples have higher magnetic moment than ZnS. • Blocking Temperature of the samples is well above room temperature. • Maximum negative%MR with saturation value ∼38% was found for sample calcined at 600° C. - Abstract: The present work concentrates on the synthesis of cubic ZnS and hexagonal ZnO semiconducting nanoparticle from same precursor via co-precipitation method. The phase conversion of ZnS to highly crystalline hexagonal ZnO was done by heat treatment. From the analysis of influence of calcination temperature on the structural, optical and vibrational properties of the samples, an optimum temperature was found for the total conversion of ZnS nanoparticles to ZnO. Role of quantum confinement due to finite size is evident from the blue shift of the fundamental absorption in UV–vis spectra only in the ZnS nanoparticles. The semiconducting nature of the prepared samples is confirmed from the UV–vis, PL study and transport study. From the magnetic and transport studies, pure ZnO phase was found to be more prone to magnetic field.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Synthesis strategies toward improved ordering of [MnO 6 ] octahedra in tunnel structured 2 × 3 and 2 × 4 MnO 2

Improved homogeneity of tunnel size in Na-stabilized 2 × 3 and 2 × 4 MnO 2 structures was achieved by identifying and controlling critical synthesis parameters. 2 × 3 and 2 × 4 MnO 2 tunnel manganese oxide nanowires were obtained by hydrothermal treatment of Na-birnessite, a layered manganese oxide that undergoes a layer-to-tunnel transition under high pressure and temperature. Herein, the improved ordering of [MnO 6 ] octahedra is revealed via a combined analysis of X-ray diffraction patterns and scanning transmission electron microscopy images. Furthermore, we show that crystallinity of the Na-birnessite precursor and the chemical composition of the system during hydrothermal treatment are crucial for achieving the targeted size of the structural tunnels with adequate uniformity.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Predicting Morphological Evolution during Coprecipitation of MnCO 3 Battery Cathode Precursors Using Multiscale Simulations Aided by Targeted Synthesis

The performance of lithium-ion batteries is intimately linked to both the structure and the morphology of the cathode material, which in turn is critically linked to the synthesis conditions. However, few studies focus on understanding synthesis, especially during the coprecipitation of metal oxide precursors, a process that largely determines the final morphology of the material. In this paper, we go beyond the typical equilibrium particle shape analysis conducted in the literature and incorporate kinetic aspects of morphology evolution. We perform these studies using controlled synthesis on a well-defined metal salt system (MnCO 3 ) combined with multiscale simulations and high-resolution microscopy. Results show that with increasing metal concentration, the particles transition from rhombohedral to cubic to spherical shapes. Computational analysis using density functional theory (DFT) reveals that rhombohedral shaped particles evolve under equilibrium conditions. Phase field techniques indicate that at higher metal concentrations, fast growth kinetics of the precipitates result in the transition to cubic and, subsequently, spherical shapes, accompanied by a decrease in particle size. This study, while limited to the one metal salt system, provides an approach to shed light on the synthesis process of mixed transition metal salts, gradient materials, and other cathode materials of interest to the battery community.

25 ENERGY STORAGE↗
DOE OSTI2018

Multimodal characterization of solution-processed Cu3SbS4 absorbers for thin film solar cells

The most efficient inorganic thin film chalcogenide-based solar cells use CdTe or CuInGaSe2 (CIGS) as absorber layers, which rely on toxic (Cd) and/or scarce elements (In, Te). The desire for more sustainable solar cells has led to the development of Earth abundant and non-hazardous chalcogenide absorbers. Cu3SbS4 (famatinite) is a promising Earth abundant p-type semiconductor that has a low direct band gap (0.9–1.05 eV), is a superabsorber (absorption coefficient 104–105 cm1), and has potential in low-cost, thin-film solar cells. Although these properties make the Cu3SbS4 phase stand out as a promising material for photovoltaics, to date Cu3SbS4 solar cells have only achieved low efficiencies. In this study, we demonstrate a method for synthesizing Cu3SbS4 nanocrystals and formation of thin-films by coating nanocrystal precursors onto substrates. Optical, structural, and chemical state characterization were performed before and after thermal processing of the Cu3SbS4 films. A detailed experimental analysis of the bulk and surfaces of the Cu3SbS4 absorber films indicate that phase stability and preferential copper oxidation at the surface may limit device performance for Cu3SbS4 based solar cells. These findings may provide significant insight on how to improve Cu3SbS4 based solar cell performance by controlling processing conditions. This research was funded by the United States National Science Foundation – Scalable Nanomanufacturing program (Grant CBET-1449383). A portion of this research was performed at the Northwest Nanotechnology Infrastructure, a member of the National Nanotechnology Coordinated Infrastructure, which is supported by the National Science Foundation (Grant ECCS- 1542101). The acquisition of the OSU Titan TEM was supported by the National Science Foundation via the Major Research Instrumentation (MRI) program under Grant No. 1040588, the Murdock Charitable Trust, and the Oregon Nanoscience and Microtechnologies Institute (ONAMI). XANES spectra were obtained through an approved program user proposal at the Advanced Light Source, which is a DOE Office of Science User Facility under contract no. DE-AC02-05CH11231. The ALS approved program user proposal beam time was obtained through the chemical imaging initiative, an LDRD program at PNNL. We acknowledge Trey Diulus and Dr Igor Lyubinetsky for their assistance with the XPS experiments.

Albuquerque, Gustavo H.↗
DOE OSTI2019

Sol–gel based synthesis and enhanced processability of MAX phase Cr 2 GaC

MAX phases are typically prepared by high-temperature (oftentimes high-pressure) solid-state methods. In this paper, we report a new wet chemistry based synthesis technique starting from an aqueous solution of metal nitrates and citric acid to prepare MAX phase Cr 2 GaC. This solution-processable precursor mixture has the potential to be easily scaled, painted, printed or fabricated onto supports – an advantage that is demonstrated by the formation of hollow carbon microspheres which are decorated with Cr 2 GaC particles. A small amount of chromium carbide and oxide remains in the product, however, the amount of the latter can be reduced by a larger excess in citric acid in the precursor gel. The transformation mechanism of the initial amorphous gel into highly crystalline and anisotropic MAX phase particles is investigated by detailed thermal analysis. Transmission electron microscopy studies are conducted to elucidate the microstructure of the sol–gel-prepared particles as well as the decorated hollow microspheres. From magnetic susceptibility measurements, the density of states at the Fermi level is deduced reflecting the quality of the Pauli paramagnet Cr 2 GaC.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Structural incorporation into goethite fractionates rare earth elements

Up to 20% of rare earth elements (REEs) in ion adsorption deposits (IADs) are associated with iron oxide minerals, primarily goethite. Often termed “non-extractable”, goethite-hosted REEs are thought to be structurally incorporated into the mineral lattice. The large mismatch in size and charge density between REEs (ionic radius, r = 0.86–1.03 Å) and Fe 3+ (r = 0.65 Å), however, makes direct substitution energetically unfavorable. To determine REE compatibility with and incorporation into goethite on the atomic level, we used X-ray pair distribution function analysis (PDF) and LIII-edge extended X-ray absorption fine structure (EXAFS) spectroscopy. The compatibility of REEs with goethite and the precursor ferrihydrite (FH) is Lu ≥ Yb ≫ Dy > Nd for both phases. Nd and Dy primarily form secondary amorphous phases, with <30% Nd and Dy incorporated into goethite. In the FH precursor at pH 6.8, Yb and Lu assumed a local REE-OOH like structure with next nearest neighbor Fe. The Yb, Lu, and Nd-FH samples were also matured at ambient conditions for 100 days; despite the presence of only ∼5% goethite, Lu and Yb were 42% and 100% in goethite-like structural environments, respectively, whereas the PDF and EXAFS of Nd showed little evidence of any incorporation. Using ab initio molecular dynamics (AIMD) to model the EXAFS, we determined the presence of protonated Fe vacancies, edge-sharing with structural Lu and Yb, likely helped accommodate these REEs in the goethite structure. Incorporation into Fe oxyhydroxides thus potentially fractionates the REEs during weathering associated with formation of lateritic and ion adsorption deposits.

Mergelsberg, Sebastian T. [Pacific Northwest Natio↗
NASA NTRS1974

Solid state polymerization and crystallography of polyimide precursors

Although the production of crystallinity in a polymeric system has historically led to commerically useful properties, the polyimides, prized for their high temperature characteristics, as customarily synthesized by melt or solution casting, are amorphous. It is shown that polymide containing residual crystallinity can be synthesized by isothermal annealing of crystals of the salt of the diisopropyl ester of pyromellitic acid and phenylene diamine. The reaction is topochemical in that the geometry of the polymer product is dependent upon that of the crystalline precursor. Infrared spectroscopy reveals the presence of imide absorption in the polymer, while powder diffractometry suggests residual crystallinity. Single crystal X-ray analysis of the monomer yields a structure of chains of alternating acid and base suggesting that the monomer is amenable to polymerization with a minimum of geometrical disruption.

Wakelyn, N. T.↗
NASA NTRS1982

Investigation of MAGSAT and TRIAD magnetometer data to provide corrective information on high-lattitude external fields

Disturbances in the MAGSAT magnetometer data set due to high latitude phenomena were evaluated. Much of the categorization of disturbances due to Birkeland currents, ionospheric Hall currents, fine structure and wave phenomena was done with the MAGSAT data catalog. A color graphics technique was developed for the display of disturbances from multiple orbits, from which one can infer a 'global-image' of the current systems of the auroral zone. The MAGSAT 4/81 magnetic field model appears to represent the Earth's main field at high latitudes very well for the epoch 1980. MAGSAT's low altitude allows analysis of disturbances in the magnetometer data due to ionospheric electrojet currents. These current distributions were modeled properly for single events as a precursor to the inference of the Birkeland current system. MAGSAT's orbit was approximately shared with that of the Navy/APL TRIAD satellite. This allowed space-time studies of the magnetic disturbance signatures to be performed, the result being an approximately 75% agreement in, as well as high frequency of, signatures due to Birkeland currents. Thus the field-aligned currents are a steady-state participant in the Earth's magnetospheric current system.

Potemra, T. A.↗
NASA NTRSDate not supplied

Phase transition energetics-based mass loss modeling of chondritic Near Earth Objects

Mitigating potentially hazardous asteroids relies on accurate knowledge of their composition and critical physical characteristics such as shape and mass. Ground-based observatories and sample return missions in recent years have focused on such characterization to track Near Earth Objects. Historically, entry speeds of asteroids or mass change due to break-up/airburst have been considered in risk assessment studies as critical parameters. To this effect, most hydrocode simulations that consider energy deposition techniques rely on gross meteor modeling with simplistic spherical shapes while neglecting heat of ablation considerations. This is the general approach for fragment-cloud, pancake and hybrid fragmentation models. Alternatively, aerothermal fragmentation modeling that accounts for meteoritic shape change have typically focused on environmental modeling to understand break-up points primarily due to radiative heating. A physics-based risk assessment could benefit by modeling the environment and material response of typical meteoroidal materials as precursors to fragmentation. A greater focus on the material response to applied environmental heating will be emphasized here. This work presents a forward analysis of thermal and material response of stony meteorites by ac-counting for mass loss and shape change effects through a boundary layer formalism. This allows for simulations starting from simplistic shapes that could eventually lead to alterations in contours due to ablation. These effects would be characterized through phase transitions of the surface, such as melting and vaporization, in response to aerodynamic heating. Coupled ablation and radiative heating effects have been found to lead to reduced heat transfer coefficients in the computation of meteor mass loss rates. This has the potential to increase ground damage footprints for hazardous impacts. The effort here quantifies the heat transfer coefficient by accounting for ablation assisted by phase transition. The melt and vaporization mediated ablation of chondritic meteors provides essential recession estimates based upon surface environments. The altered mass due to such phenomena would be presented for a H-chondrite meteoritic sample.

Pratibha Raghunandan↗
DOE OSTI2016

Sensitivity analysis of simulated SOA loadings using a variance-based statistical approach: SENSITIVITY ANALYSIS OF SOA

We investigate the sensitivity of secondary organic aerosol (SOA) loadings simulated by a regional chemical transport model to 7 selected tunable model parameters: 4 involving emissions of anthropogenic and biogenic volatile organic compounds, anthropogenic semi-volatile and intermediate volatility organics (SIVOCs), and NOx, 2 involving dry deposition of SOA precursor gases, and one involving particle-phase transformation of SOA to low volatility. We adopt a quasi-Monte Carlo sampling approach to effectively sample the high-dimensional parameter space, and perform a 250 member ensemble of simulations using a regional model, accounting for some of the latest advances in SOA treatments based on our recent work. We then conduct a variance-based sensitivity analysis using the generalized linear model method to study the responses of simulated SOA loadings to the tunable parameters. Analysis of SOA variance from all 250 simulations shows that the volatility transformation parameter, which controls whether particle-phase transformation of SOA from semi-volatile SOA to non-volatile is on or off, is the dominant contributor to variance of simulated surface-level daytime SOA (65% domain average contribution). We also split the simulations into 2 subsets of 125 each, depending on whether the volatility transformation is turned on/off. For each subset, the SOA variances are dominated by the parameters involving biogenic VOC and anthropogenic SIVOC emissions. Furthermore, biogenic VOC emissions have a larger contribution to SOA variance when the SOA transformation to non-volatile is on, while anthropogenic SIVOC emissions have a larger contribution when the transformation is off. NOx contributes less than 4.3% to SOA variance, and this low contribution is mainly attributed to dominance of intermediate to high NOx conditions throughout the simulated domain. The two parameters related to dry deposition of SOA precursor gases also have very low contributions to SOA variance. This study highlights the large sensitivity of SOA loadings to the particle-phase transformation of SOA volatility, which is neglected in most previous models.

Shrivastava, Manish↗