Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Component sizing”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Review of analytical studies on seismic fluid-structure interaction of base-supported cylindrical tanks

Analytical solutions for seismic fluid-structure interaction (FSI) of tanks are used by analysts and engineers for a number of purposes, including preliminary sizing, risk assessment, and verification of numerical models. Analytical solutions for seismic FSI of tanks were first developed in the 1930s and have been extended and/or modified in the following nine decades to accommodate different seismic inputs and boundary conditions. This report reviews published analytical solutions for rigid and flexible, base-supported, cylindrical tanks subjected to unidirectional horizontal motion of a small amplitude. The studies parsed the fluid-structure (FSI) response into an impulsive and a convective component, and addressed frequencies of lateral motions of the tank (i.e., impulsive frequencies), hydrodynamic pressures, frequencies of waves (i.e., convective frequencies), wave heights, and reactions at the base. The solutions were categorized into exact and approximate solutions based on the methodologies used. Herein, FSI responses are calculated and compared for a range of tank dimensions using the analytical solutions from the different studies. The responses presented here are normalized to be unitless, and can be used for tanks with different dimensions and mechanical properties, and subjected to different input motions. A sample steel water tank is analyzed using the normalized solutions for two earthquake ground motions with different frequency contents. Ignoring tank flexibility may significantly underestimate seismic responses of the tank and its contained fluid. The approximate solutions, which have been widely used for decades, may not be sufficiently accurate in the modern era. Calculation errors in the reviewed studies are identified and corrected, and differences are quantified for the sample tank.

42 ENGINEERING↗
DOE OSTI2020

Autonomous adaptive data acquisition for scanning hyperspectral imaging

Non-invasive and label-free spectral microscopy (spectromicroscopy) techniques can provide quantitative biochemical information complementary to genomic sequencing, transcriptomic profiling, and proteomic analyses. However, spectromicroscopy techniques generate high-dimensional data; acquisition of a single spectral image can range from tens of minutes to hours, depending on the desired spatial resolution and the image size. This substantially limits the timescales of observable transient biological processes. To address this challenge and move spectromicroscopy towards efficient real-time spatiochemical imaging, we developed a grid-less autonomous adaptive sampling method. Our method substantially decreases image acquisition time while increasing sampling density in regions of steeper physico-chemical gradients. When implemented with scanning Fourier Transform infrared spectromicroscopy experiments, this grid-less adaptive sampling approach outperformed standard uniform grid sampling in a two-component chemical model system and in a complex biological sample, Caenorhabditis elegans. We quantitatively and qualitatively assess the efficiency of data acquisition using performance metrics and multivariate infrared spectral analysis, respectively.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Apex hydrogen bonds in dendron assemblies modulate close-packed mesocrystal structures

The close-packed mesocrystal structures from soft-matter assemblies have recently received attention due to their structural similarity to atomic crystals, displaying various sphere-packing Frank–Kasper (FK) and quasicrystal structures. Herein, diverse mesocrystal structures are explored in second-generation dendrons (G2-X) designed with identical wedges, in which the terminal functionalities X = CONH 2 and CH 2 NH 2 represent two levels of the strong and weak hydrogen-bonding apexes, respectively. The cohesive interactions at the core apex, referred to as the core interactions, are effectively modulated by forming heterogeneous hydrogen bonds between these two functional units. For the dendron assemblies compositionally close to each pure component of G2-CONH 2 and G2-CH 2 NH 2 , their own FK A15 and C14 phases dominate other phases, respectively. We show the existence of the wide-range FK σ including the dodecagonal quasicrystal (DDQC) phases from the dendron mixtures between G2-CONH 2 and G2-CH 2 NH 2 , providing an experimental phase sequence of A15–σ–DDQC–C14 as the core interactions are alleviated. Intriguingly, the temperature dependence of particle sizes shows that the high plateau values of particle sizes are maintained equivalently until each threshold temperature (T th ), followed by a prompt decrease above the T th . A decrease in T th by alleviating the core interactions and its composition dependence suggest that the more size-dispersed particles, the more susceptibility to chain exchange with increasing temperature. Here our results on the formation of supramolecular dendron assemblies provide a guide to understand the core-interaction-dependent mesocrystal structures toward the fundamental principle underlying the temperature dependence of their particle sizes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Laminated Permanent Magnets Enable Compact Magnetic Components in Current-Source Converters

Magnetic components have become one of the primary barriers to high power density converters, especially to current-source converters (CSCs). In CSCs, the inductors/transformers have a predominantly dc flux to store energy, which can be offset by standard permanent magnets (PMs). However, eddy currents in standard PMs induce significant losses and thermal stress for medium-frequency applications. This article proposes using laminated PMs to offset the dc flux while reducing eddy currents, leading to significant reductions in the size, cost, and losses of inductors/transformers. Furthermore, the laminated PMs’ optimal location, orientation, and distribution are investigated to generalize this approach for maximum benefits. Here, three-dimensional finite-element analysis simulation and hardware experiments are presented to validate the effectiveness of the proposed approach in a medium-frequency transformer (MFT) for CSCs. Compared with standard PMs, the proposed use of laminated PMs reduces aggregate core-plus-PM losses by 85% in experiments, and thus, relaxes the MFT thermal design. Finally, the proposed approach is experimentally validated in a 40 kVA flyback-type MFT for a soft-switching solid-state transformer. Compared to the traditional design without any PMs, the proposed design increases the saturation current by 46% while inducing only 5% more losses, leading to significant savings in magnetics cost and size.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2024

Approaching Angstrom-Scale Resolution in Lithography Using Low-Molecular-Mass Resists (<500 Da)

Resists that enable high-throughput and high-resolution patterning are essential in driving the semiconductor technology forward. The ultimate patterning performance of a resist in lithography is limited because of the trade-off between resolution, line-width roughness, and sensitivity; improving one or two of these parameters typically leads to a loss in the third. As the patterned feature sizes approach angstrom scale, the trade-off between these three metrics becomes increasingly hard to resolve and calls for a fundamental rethinking of the resist chemistry. Low-molecular-mass monodispersed metal-containing resists of high atom economy can provide not only very high resolution but also very low line-width roughness without sacrificing sensitivity. Here we describe a modular metal-containing resist platform (molecular mass <500 Da) where a molecular resist consists of just two components: a metal and a radical initiator bonded to it. This simple system not only is amenable to high-resolution electron beam lithography (EBL) and extreme ultraviolet lithography (EUVL) but also unites them mechanistically, giving a consolidated perspective of molecular and chemical processes happening during exposure. Irradiation of the resist leads to the production of secondary electrons that generate radicals in the initiator bonded to metal. This brings about an intramolecular rearrangement and causes solubility switch in the exposed resist. We demonstrate record 1.9–2.0 nm isolated patterns and 7 nm half-pitch dense line-space features over a large area using EBL. With EUVL, 12 nm half-pitch line-space features are shown at a dose of 68 mJ/cm 2 . In both of these patterning techniques, the line-width roughness was found to be ≤2 nm, a record low value for any resist platform, also leading to a low-performance trade-off metric, Z factor, of 0.6 × 10 –8 mJ·nm 3 . With the ultimate resolution limited by instrumental factors, potential patterning at the level of a unit cell can be envisaged, making low-molecular-mass resists best poised for angstrom-scale lithography.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Predicting the Evolution of Shallow Cumulus Clouds With a Lotka‐Volterra Like Model

Abstract In numerical weather prediction and climate models, boundary‐layer clouds are controlled by a wide range of subgrid‐scale processes. However, understanding the nature of these processes and their role in the evolution of the cloud size distribution as a whole has been elusive. To address this issue, we adopt a novel empirical framework from the field of population dynamics to model the evolution of cloud size statistics by using the shallow cumulus properties obtained from a large‐eddy simulation (LES). Our approach involves representing the cloud size distribution and the total cloud area using a revised Lotka‐Volterra model and ridge linear model, respectively. The physical interpretation of the total cloud area and coefficients obtained from the optimization of the models reveals three stages probably interpreted by dominant processes: the formation of new clouds, the growth of single clouds, and a steady state with organized transitions involving the growth and decay of multiple clouds. Furthermore, we showcase the potential of this framework to serve as a component of scale‐aware parameterizations of shallow‐convective clouds in atmospheric models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Multiple Environmental Influences on the Lightning of Cold-Based Continental Cumulonimbus Clouds. Part I: Description and Validation of Model

In this two-part paper, influences from environmental factors on lightning in a convective storm are assessed with a model. In Part I, an electrical component is described and applied in the Aerosol–Cloud model (AC). AC treats many types of secondary (e.g., breakup in ice–ice collisions, raindrop-freezing fragmentation, rime splintering) and primary (heterogeneous, homogeneous freezing) ice initiation. AC represents lightning flashes with a statistical treatment of branching from a fractal law constrained by video imagery. The storm simulated is from the Severe Thunderstorm Electrification and Precipitation Study (STEPS; 19/20 June 2000). The simulation was validated microphysically [e.g., ice/droplet concentrations and mean sizes, liquid water content (LWC), reflectivity, surface precipitation] and dynamically (e.g., ascent) in our 2017 paper. Predicted ice concentrations (~10 L -1 ) agreed—to within a factor of about 2—with aircraft data at flight levels (-10° to -15°C). Here, electrical statistics of the same simulation are compared with observations. Flash rates (to within a factor of 2), triggering altitudes and polarity of flashes, and electric fields, all agree with the coincident STEPS observations. The “normal” tripole of charge structure observed during an electrical balloon sounding is reproduced by AC. It is related to reversal of polarity of noninductive charging in ice–ice collisions seen in laboratory experiments when temperature or LWC are varied. Positively charged graupel and negatively charged snow at most midlevels, charged away from the fastest updrafts, is predicted to cause the normal tripole. Total charge separated in the simulated storm is dominated by collisions involving secondary ice from fragmentation in graupel–snow collisions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

High-Entropy Alloys for Accelerator Beam Window Applications

Development of novel high-entropy alloys (HEAs) is currently underway for potential use as beam windows in future multi-megawatt target systems at Fermilab. HEAs encompass a new class of materials with a vast design space allowing for material properties to be tailored for particular applications and to potentially offer improved resistance to beam-induced radiation damage and thermal shock effects. The alloy systems being studied consist of several compositions of AlCoCrMnTiV with 4 6 component elements. These alloys are all predicted by CALPHAD simulation to have a single-phase BCC crystal structure and low density, with some compositions displaying ordered, nanoscale precipitates. This presentation will briefly discuss alloy design and synthesis before giving a detailed description of the characterization studies of these HEAs in both the pristine state and post-irradiation by low-energy heavy ions to high damage levels. Electron microscopy techniques to quantify elemental homogeneity and composition, determine grain size, shape, and orientation, and quantify lattice parameters, defect structures and precipitate phases are all being used to study alloy microstructures. Mechanical properties of the alloys at the microscale will be reported. The evolution of these properties as a function of radiation damage will also be described. Bulk thermal characteristics of these HEAs have been tested to measure specific heat capacity and coefficient of thermal expansion as a function of temperature. To determine bulk tensile properties a miniature tensile testing apparatus is under development; it s commissioning will be covered briefly. The talk will conclude with our plans for alloy down-selection.

Burleigh, A. [Fermilab]↗
DOE OSTI2022

Sizing ramping reserve using probabilistic solar forecasts: A data-driven method

Ramping products have been introduced or proposed in several U.S. power markets to mitigate the impact of load and renewable uncertainties on market efficiency and reliability. Current methods often rely on historical data to estimate the requirements of ramping products and fail to take into account the effects of the latest weather conditions and their uncertainties, which could lead to overly conservative or insufficient requirements. This study proposes a k-nearest-neighbor-based method to give weather-informed estimates of ramping needs based on short-term probabilistic solar irradiance forecasts. Forecasts from multiple sites are employed in conjunction with principal component analysis to derive numerical classifiers to characterize system-level weather conditions. In addition, we develop a data-driven method to optimize the model parameters in a rolling-forward manner. By using real-world data from the California Independent System Operator, we design two metrics to evaluate method performance: 1) frequency of shortage and 2) oversupply of ramping product. Our proposed method presents advantages in comparison with the baseline and a set of benchmark methods: without compromising system reliability, it reduces system ramping requirements by up to 25%, therefore improving both system reliability and economics.

14 SOLAR ENERGY↗
DOE OSTI2022

Accumulative Roll Bonding of Alloy 2205 Duplex Steel and the Accompanying Impacts on Microstructure, Texture, and Mechanical Properties

The mechanical and microstructural evolution of Alloy 2205 during severe plastic deformation is examined in this study. A combination of accumulative roll bonding (ARB) and cold rolling results in the successful formation of a nanograined dual-phase microstructure of austenite and ferrite with some transformed martensite. Severe deformation to cumulative reductions of 80.5, 92.5, 95, and 97 pct were performed. Microscopy indicates that grain dimensions in the sheet normal direction is less than 100 nm for reductions ≥ 92.5 pct. Shear banding is observed at reductions ≥ 95 pct while twinning is only observed at reductions < 92.5 pct. Neutron diffraction measurements indicated the presence of martensite for reductions ≥ 95 pct at ~ 8 pct volume fraction. Taken in conjunction, it appears that during initial ARB processing, both slip and twinning are active plastic mechanisms. As twinning becomes exhausted, martensitic transformation, slip, and intermittent shear banding account for the active plasticity mechanisms. Material hardness saturates at 92.5 pct reduction, with a maximum hardness of 45 HRC. Sub-sized tensile testing confirms this approximate hardness with measurements indicating a UTS of ~ 1440 MPa. Texture analysis of crystal orientation distributions in the plate normal direction suggest an approximate Kurdjumov–Sachs orientation relationship at all reductions above 80 pct indicating stability of the orientation relationship at high strains. The intragranular structure develops a fine scale sub-grain content with increasing deformation, resulting in a continual evolution of texture up to and including 97 pct reduction. The final structure presents strong components of Goss and rotated cube texture in both the austenite and ferrite. In this body of work we aim to compare ARB of an industrially relevant FCC/BCC system (Alloy 2205) to historical model FCC/BCC systems such as Cu/Nb.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Microstructure and mechanical properties of friction stir weld performed on neutron-irradiated 304L steel with helium

As nuclear power plants (NPPs) approach or exceed 40–60 years of service, it may become necessary to repair damaged neutron-irradiated components to prolong longevity. However, fusion welding repair of irradiated steels and metallic materials is challenging because of helium-induced cracking. This study used friction stir welding (FSW) to address helium-related issues, such as helium bubble formation and grain boundary cracking. The microstructure, helium-induced degradation, and mechanical properties of a friction stir weld produced on neutron-irradiated 304L stainless steel with approximately 5.2 appm of helium were characterized. The analysis focused on variations in grain size, texture, and the morphology of helium-induced damage in the friction stir weld. Mechanical properties were characterized on the irradiated base metal (BM) and metallurgical zones of the friction stir weld: the stir zone (SZ), the thermo-mechanically affected zone (TMAZ), and the heat affected zone (HAZ). Only minor scattered porosity in the SZ and TMAZ and a few short microcracks (below 20 μm in length) in the TMAZ were observed, indicating limited helium-induced degradation. Tensile tests revealed good mechanical properties and fractography analysis demonstrated predominantly ductile fracture. In conclusion, the results highlight the immediate and substantial benefits of the FSW approach for repairing or joining helium-containing irradiated materials in NPPs.

36 MATERIALS SCIENCE↗
DOE OSTI2020

High-throughput experimentation for microstructural design in additively manufactured 316L stainless steel

In the present study, a combination of high-throughput (HT) and low-throughput (LT) techniques was used to rapidly determine the processing window and generate processing maps for Selective Laser Melting (SLM) of 316L stainless steel. The HT method includes the fabrication of hundreds of hex nut-shaped specimens, each processed with a unique combination of laser power, scanning speed, and hatch spacing. An easily removable scaffolding permitted rapid sample extraction from the base plate, thus saving machining cost and time. Hardness and immersion density measurements were used for HT characterization to identify a processing window for maximum strength and density. Within the defined processing window, a low-throughput (LT) microstructural interrogation of specimens were performed. The microstructural analysis included quantification at various length scales (i.e., grains size and morphology, texture, primary dendrite arm spacing, and melt pool geometry analysis). Microstructure-based processing maps as a function of volumetric energy density were generated. The combination of HT and LT methods produced a predictive relationship between hardness and primary dendrite arm spacing using a Hall-Petch relationship. A model is proposed to explain the dependence of microstructure on the melt pool geometry. Here, the HT method can be applied for the microstructural design of SLM-fabricated components in other alloys.

316L stainless steel↗
DOE OSTI2022

Soil Respiration Response to Simulated Precipitation Change Depends on Ecosystem Type and Study Duration

Soil respiration—the flow of biologically-generated CO 2 from the soil surface to the atmosphere—is a major component of global carbon cycling, but the long-term response of this flux to altered precipitation regimes remains uncertain, due to different responses of soil respiration in distinct ecosystems with varying degrees of water limitation. We conducted a meta-analysis to determine the role of soil characteristics (organic carbon stock and clay content), study duration, and ecosystem type (e.g., forest, grassland, etc) in modifying the response of soil respiration to precipitation change. In general, decreased precipitation (N = 128 effect size pairs) decreased soil respiration rates. In contrast, increased precipitation (N = 141) had a more variable and on-average weak positive effect on this flux; significantly increasing soil respiration only in desert ecosystems. The long-term response of ecosystems varied, with those that are less constrained by water-availability (e.g., forests) showing acclimation over time to altered precipitation. Soil organic carbon stock strongly modified the response of soil respiration to decreased precipitation (p < 0.0001), but only weakly modified the response to increased precipitation (p < 0.01). Our results suggest that ecosystems with limited soil water-holding capacity and strong inherent water-limitation will show long-term dynamic change in soil respiration regardless of the direction of precipitation change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Devising novel methods for the controlled synthesis with morphology and size control of scintillator materials

Nanoscale scintillators represent an important class of materials underlying the functioning of high resolution, high ‘light yield’ radiation detection equipment, applicable for medicine in addition to security and environmental monitoring. This current study has focused on the controlled synthesis of Cs 2 ZnX 4 (X = Cl, Br) not only due to its very fast and promising radioluminescence decay time but also because no reliable synthesis protocols have been reported for producing nanoscale motifs of this material, to date. Solution-based methods can be used to synthesize products, possessing different, discrete morphologies with the ability to dictate particle size and shape. Specifically, we have demonstrated that a hot injection technique can be used to fabricate nanoscale rods and plates. Using this method, we systematically studied the effect of varying reaction variables, such as (i) reaction temperature, (ii) surfactants, and (iii) reaction time. As synthesized nanorods of Cs 2 ZnCl 4 possessed lengths of 101.3 ± 24.4 nm with widths of 17.3 ± 4.5 nm, whereas Cs 2 ZnBr 4 , created under identical conditions, were characterized by lengths of 206 ± 50 nm and widths of 26.7 ± 12.6 nm. Ligand-assisted re-precipitation (LARP) was used to produce the corresponding micron-sized particles. Under these conditions, we successfully synthesized spindles and spherical particles of Cs 2 ZnCl 4 with sizes of 1.58 ± 0.16 μm and 1.03 ± 0.34 μm, respectively, whereas plates of Cs 2 ZnBr 4 were prepared with average sizes of 0.76 ± 0.21 μm. High resolution synchrotron mapping, using the hard X-ray nanoprobe at NSLS II, was used to confirm the expected spatial distribution of Cs, Zn, and Cl within the as-produced crystals. Nanorods of Cs 2 ZnCl 4 and Cs 2 ZnBr 4 were subsequently tested for scintillation light yield and decay times. Preliminary results showed that Cs 2 ZnCl 4 maintained a light yield of 100–300 photons per MeV with a fast decay component of 2.6 ns. Finally, the Cs 2 ZnBr 4 analogue did not give rise to any perceptible scintillation emission.

36 MATERIALS SCIENCE↗
DOE OSTI2021

An Abrasion Wear Model of Rotary Shear Comminution of Biomass Feedstock

The research team formulated a workable analytical abrasion model that relates critical rotary shear process parameters (shear geometry and rotational speed) to critical material attributes of inorganic mineral species in feedstock (density, size, and aspect ratio) and substrate (hardness and elastic modulus) that enabled us to model the wear of shear cutters in a rotary shear milling system developed by Forest Concepts. We compared results of the model to experimental observations of the shape of rotary shear cutters used in a Forest Concept Crumbler® shear mill. Results showed good agreement between the predicted and measured shape of a worn cutter; thus, a quality-by-design (QbD) approach can be developed to predict component reliability based on scientific engineering principles in lieu of trial-and-error approaches.

42 ENGINEERING↗
DOE OSTI2026

Universal Optimization and Tighter Fidelity Bounds for Approximate Quantum Error Correction

Approximate quantum error correction (AQEC) not only dictates the performance of discrete- and continuous-variable quantum error correction codes but also serves as a unifying framework across various physical disciplines. Identifying the optimal recovery channel to maximize the entanglement fidelity via standard semidefinite programming is computationally bottlenecked by the exponentially growing number of Kraus operators with system size, rendering large-scale optimization prohibitive. While analytical near-optimal maps exist, they typically work only when the Knill-Laflamme conditions are nearly satisfied. In this Letter, we establish an efficient framework by leveraging the duality between recovery and environment decoupling. This framework yields a tighter analytical lower bound on entanglement fidelity than the conventional limit set by the transpose channel. Furthermore, by exploiting the decayed weights of noise Kraus operators, we introduce a framework based on principal component analysis to reduce the dimension. In thermal loss channels where the weights decay exponentially, our approach achieves a 33-fold computational speedup while maintaining rigorous accuracy. Our approach enables high-precision optimization for AQEC codes that were previously intractable due to the curse of dimensionality.

Wu, Jing [Fermilab] (ORCID:0000000249460732)↗
DOE OSTI2020

Aerosol Optical Tweezers Elucidate the Chemistry, Acidity, Phase Separations, and Morphology of Atmospheric Microdroplets

Aerosol particles represent unique chemical environments because of their high surface area-to-volume ratio that promotes the effects of interfacial chemistry in confined environments. Properties such as viscosity, diffusivity, water content, pH, and morphology—following liquid–liquid phase separation—can strongly alter how a particle interacts with condensable vapors and reactive trace gases, thus modifying its continual evolution and environmental effects. Our understanding of this chemical evolution of atmospheric particulate matter and its environmental impacts is largely limited by our ability to directly observe how these critical particle properties respond to the addition or reactive uptake of new chemical components. Aerosol optical tweezers (AOT) stably trap particles in focused laser beams, providing positional control and the retrieval of many of these critical properties required to understand and predict the chemistry of aerosolized microdroplets. The analytical power of the AOT stems from the retrieval of the cavity-enhanced Raman spectrum induced by the trapping laser. Analysis of the whispering gallery modes (WGMs) that resonate as a standing wave around the droplet’s interface, provide high accuracy measurements of the droplet’s size, refractive index (and thus a measurement of composition), and can distinguish between core–shell, partially engulfed, and homogeneous morphologies. In this study, we have advanced the ability to determine the properties of the core and shell phases in biphasic droplets, including obtaining high-accuracy pH measurements. These capabilities were applied to perform AOT physical chemistry experiments on authentic secondary organic aerosol (SOA) produced directly in the AOT chamber by ozonolysis of terpene vapors. The propensity of the SOA to phase separate as a shell from a wide range of nonpolar to polar core phases was observed, along with the discovery of a stable emulsified state of SOA particles in an aqueous salt droplet. Micron-thick SOA shells did not impede the gain or loss of water or squalane from the core to the surrounding air, indicating no significant diffusional limitations to condensational growth or partitioning even under dry conditions. These experiments formed the foundation of a new framework that predicts how the phase-separated morphology of complex aerosols containing organic carbon evolves during continual atmospheric oxidation processes. Increases in oxidation state will quickly drive conversion from a partially engulfed to core–shell morphology that has dramatically different chemical reactivity since the core phase is completely concealed by the shell. The recent advances in the experimental capabilities of the AOT technique such as presented here enable novel experimental methodologies that provide insights into the chemistry and multidimensional properties of aerosol microdroplets, and how these coevolve and respond to continual chemical reactions.

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

Microcarbonation of Naphthalene: An Experimental and Computational Study of Photoionization in Naphthalene-Carbon Dioxide Clusters

The photoionization of naphthalene (N)-carbon dioxide (CO 2 ) clusters was studied using tunable vacuum ultraviolet (VUV) radiation from a synchrotron in the photon range of 8.0 to 13.7 eV, in combination with time-of-flight mass spectrometry. Clusters of monomer, dimer, and trimer naphthalene with CO 2 (N­(CO 2 ) 0–6 , N 2 ­(CO 2 ) 0–3 , N3) were observed. The lowest-energy conformers were obtained via a conformer search, followed by geometry optimizations at the ωB97X-V2/aug-cc-pVTZ (monomer) and ωB97X-V2/aug-cc-pVDZ (dimer) levels of theory. Carbon dioxide was found to preferentially cluster on top of the naphthalene molecule (in an out-of-plane configuration). From the mass spectra, photoionization intensity curves (PICs) were constructed, and appearance energies (AEs) were determined. No substantial trend in AE was observed with increasing size of the naphthalene-carbon dioxide clusters; rather, AE oscillations around the value for pure naphthalene were observed. These AE oscillations are also observed in a recently studied naphthalene-water cluster system, though in this system a slight downward trend in AE for pure naphthalene clusters (N1/2/3/4) was observed. The differences between the two systems are attributed to differing interaction strengths. In conclusion, understanding these differences may aid in determining how photoprocessing can proceed differently depending on the dominant matrix component in interstellar ices.

Wannenmacher, Anna [Lawrence Berkeley National Lab↗