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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Stratospheric aerosol forcing for CMIP7 – Part 1: optical properties for pre-industrial, historical, and scenario simulations

Stratospheric aerosols, most of which originate from explosive volcanic sulfur emissions into the stratosphere, are a key natural driver of climate variability. They are thus a forcing provided by the Coupled Model Intercomparison Project (CMIP) Climate Forcings Task Team to climate modelling groups participating in phase 7 of CMIP. For the historical period, we provide two datasets covering 1750–2023: (i) a volcanic upper tropospheric-stratospheric sulfur emission dataset, documented in a companion paper; and (ii) a stratospheric sulfate aerosol optical property dataset, documented in this paper. For the satellite era (from 1979 onwards), stratospheric aerosol optical properties are derived from the Global Space-based Stratospheric Aerosol Climatology (GloSSAC) dataset. For the pre-satellite era (1750–1978), optical properties are derived from our volcanic SO 2 emission dataset using a new version of the reduced-complexity volcanic aerosol model Easy Volcanic Aerosol (Height) (EVA_H v2). A background, non-volcanic stratospheric aerosol climatology is derived from the 1998–2001 period with a trend over 1850–1978 accounting for increasing anthropogenic aerosols. A monthly stratospheric aerosol climatology is derived from the 1850–2021 average for both pre-industrial and scenario (future) simulations, with a 9-year ramp over 2022–2030 for scenario simulations to ensure a smooth transition from the historical period. CMIP7 simulations should use version 2.2.1 of our pre-industrial and historical datasets, and version 2.2.2 of our scenario dataset. Our methodology to produce historical aerosol optical properties significantly differs from CMIP6 for the pre-satellite era, and the resulting forcings in turn largely differ. In particular, the CMIP6 dataset was mostly based on the sparse and uncertain pyrheliometer record, which resulted in strongly underrepresented emissions from small-to-moderate magnitude eruptions. The resulting bias is addressed in CMIP7, which is entirely emission-derived in the pre-satellite era and uses more recent ice-core-based volcanic sulfur emission inventories than CMIP6. Our approach results in an overall larger volcanic aerosol forcing for CMIP7, with the 1850–2014 mean mid-visible global mean stratospheric aerosol optical depth (SAOD) in CMIP7 (0.0138) being 29 % higher than in CMIP6 (0.0107). The pre-industrial mean of the same variable is 26 % higher in CMIP7 (0.0135, derived from the historical 1850–2021) than CMIP6 (0.0107, derived from the historical 1850–2014 mean). Using a reduced-complexity climate model, we simulate a global mean surface temperature that is 0.07 °C colder for 1850–1900 when using the CMIP7 dataset instead of CMIP6, whereas 2000–2014 is 0.03 °C warmer in CMIP7. Our dataset also exhibits lower forcing for 1960–1980, resulting in temperatures 0.06 °C warmer when averaged over 1960–1990, a period for which CMIP6 climate models exhibit a cold bias. Given the large uncertainties characterizing the dataset, in particular for the pre-satellite era, we advise against treating the CMIP7 or CMIP6 dataset as uniquely superior for any specific year and highlight the need for further evaluation. We conclude the study by discussing sources of uncertainty for the dataset, future research avenues to improve it, as well as requirements to operationalize the production of the dataset, i.e. extend it and update it on an annual basis instead of every 5–7 years following CMIP cycles.

Aubry, Thomas J. [Univ. of Exeter, Devon (United K↗
DOE OSTI2023

Athermal annealing of pre-existing defects in crystalline silicon

Systematic investigations of electronic energy loss (S e ) effects on pre-existing defects in crystalline silicon (Si) are crucial to provide reliance on the use of ionizing irradiation to anneal pre-existing defects, leading to successful implementation of this technology in the fabrication of Si-based devices. In this regard, the S e effects on nonequilibrium defect evolution in pre-damaged Si single crystals at 300 K has been investigated using intermediate-energy ions (12 MeV O and Si ions) that interact with the pre-damaged surface layers of Si mainly by ionization, except at the end of their range where the nuclear energy loss (S n ) is no longer negligible. Furthermore, under these irradiation conditions, experimental results and molecular dynamics simulations have revealed that pre-existing disorder in Si can be almost fully annealed by subsequent irradiation with intermediate-energy incident ions with S e values as low as 1.5–3.0 keV/nm. Selective annealing of pre-existing defect levels in Si at room temperature can be considered as an effective strategy to mediate the transient enhanced diffusion of dopants in Si. This approach is more desirable than the regular thermal annealing, which is not compatible with the processing requirements that fall below the typical thermal budget.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Quantum Chemical Simulation of the Interaction of Functional Groups in Polyurethanes with 3d-Metal Ions During Their Extraction from Aqueous Solutions

The interaction of the functional groups in the polyurethane foam adsorbent Penopurm{sup ®} with the cations of some 3d-metals upon their extraction from aqueous solutions has been studied by atomic emission spectroscopy, UV/Vis and vibrational IR spectroscopy, and quantum chemical simulation using density functional theory. Penopurm{sup ®} absorbs 3d-metal cations from aqueous solutions in the pH range 5–7. Some spectral criteria have been found indicating a predominant interaction of Ni{sup 2+} ions with various fragments of the polyurethane foam structure.

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

Modeling and Depletion Simulations for a High Flux Isotope Reactor Cycle with a Representative Experiment Loading

The purpose of this report is to document a high-fidelity VESTA/MCNP High Flux Isotope Reactor (HFIR) core model that features a new, representative experiment loading. This model, which represents the current, high-enriched uranium fuel core, will serve as a reference for low-enriched uranium conversion studies, safety-basis calculations, and other research activities. A new experiment loading model was developed to better represent current, typical experiment loadings, in comparison to the experiment loading included in the model for Cycle 400 (operated in 2004). The new experiment loading model for the flux trap target region includes full length 252 Cf production targets, 75 Se production capsules, 63 Ni production capsules, a 188 W production capsule, and various materials irradiation targets. Fully loaded 238 Pu production targets are modeled in eleven vertical experiment facilities located in the beryllium reflector. Other changes compared to the Cycle 400 model are the high-fidelity modeling of the fuel element side plates and the material composition of the control elements. Results obtained from the depletion simulations with the new model are presented, with a focus on time-dependent isotopic composition of irradiated fuel and single cycle isotope production metrics.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Nature of the bonded-to-atomic transition in liquid silica to TPa pressures

First-principles calculations and analysis of the thermodynamic, structural, and electronic properties of liquid SiO 2 characterize the bonded-to-atomic transition at 0.1–1.6 TPa and 10 4 –10 5 K (1–9 eV), the high-energy-density regime relevant to understanding planetary interiors. We find strong ionic bonds that become short-lived due to high kinetics during the transition, with sensitivity of the transition temperature to pressure, and our calculated Hugoniots agree with past experimental data. Furthermore, these results reconcile previous experimental and theoretical findings by clarifying the nature of the bond dissociation process in early Earth and “rocky” (oxide) constituents of large planets.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2013

BAM challenges for design testing of waste containers for the final repository KONRAD

Up to the end of this decade, corresponding to the planned date of starting operation in the final disposal KONRAD for non-heat generating waste in Germany, a lot of efforts are needed to condition and package the radioactive waste in containers certified by BfS (Federal Institute for Radiation Protection). This waste is produced by public sector and industry as well as nuclear energy facilities, which result in more than a half of the actually declared quantity growing especially after the phase out decision of nuclear power production in Germany and the subsequent decommissioning of nuclear power plants. BAM (Federal Institute for Materials Research and Testing) acts as responsible authority on behalf of BfS for design testing under consideration of the KONRAD requirements. Within the assessment procedure of containers, BAM has to verify the application documents, including material qualification, container geometry, corrosion protection, leakage rate and operational and accidental loading, and to evaluate quality assurance measures. Besides the previous completed approvals for various containers such as steel sheet and cast iron box-shaped containers and concrete cylindrical ones, BAM is actually carrying assessments for other types such as cast iron cylindrical containers and 'old' steel sheet box shaped ones. The so called 'old' containers present already loaded containers without any KONRAD certification, currently stored at licensed interim storages. In the benefit of the container assessment, BAM operates design testing facilities for drop and fire tests which are also used for research objectives to improve and expand the evaluation methods such as research project ConDrop. The latter deals with numerical simulations and analyses tools for further precise predictions about unfavorable drop test scenarios, safety margins, and design sensitivities for steel sheet containers. Furthermore, during the assessment procedure, several specifications about the containers, the inventory to be disposed and the required safety level have been intensely debated by authorities and applicants. Based on its experience in qualifying containers, BAM has been commissioned to identify insufficiently specified aspects in the waste acceptance criteria and to propose clearer definitions with regard to the secondary regulations in the planning approval notice. This paper focuses on aspects of the contribution of BAM in certifying KONRAD waste containers. This will include the current state of design testing procedures, evaluation methods that are available or are being developed and the main topics within the KONRAD requirements being actually specified by BAM. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Ion velocity effect governs damage annealing process in defective KTaO 3

Effects of electronic to nuclear energy losses (S e /S n ) ratio on damage evolution in defective KTaO 3 have been investigated by irradiating pre-damaged single crystal KTaO 3 with intermediate energy O ions (6 MeV, 8 MeV and 12 MeV) at 300 K. By exploring these processes in pre-damaged KTaO 3 containing a fractional disorder level of 0.35, the results demonstrate the occurrence of a precursory stage of damage production before the onset of damage annealing process in defective KTaO 3 that decreases with O ion energy. The observed ionization-induced annealing process by ion channeling analysis has been further mirrored by high resolution transmission electron microscopy analysis. In addition, the reduction of disorder level is accompanied by the broadening of the disorder profiles to greater depth with increasing ion fluence, and enhanced migration is observed with decreasing O ion energy. Since S e (~3.0 keV nm –1 ) is nearly constant for all 3 ion energies across the pre-damaged depth, the difference in behavior is due to the so-called 'velocity effect': the lower ion velocity below the Bragg peak yields a confined spread of the electron cascade and hence an increased energy deposition density. Here, the inelastic thermal spike calculation has further confirmed the existence of a velocity effect, not previously reported in KTaO 3 or very scarcely reported in other materials for which the existence of ionization-induced annealing has been reported. In other words, understanding of ionization-induced annealing has been advanced by pointing out that ion velocity effect governs the healing of pre-existing defects, which may have significant implication for the creation of new functionalities in KTaO 3 through atomic-level control of microstructural modifications, but may not be limited to KTaO 3 .

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Stochastic Predictions of Cell Kill During Stereotactic Ablative Radiation Therapy: Do Hypoxia and Reoxygenation Really Matter?

Purpose: To simulate stereotactic ablative radiation therapy on hypoxic and well-oxygenated in silico tumors, incorporating probabilistic parameter distributions and linear-quadratic versus linear-quadratic-cubic methodology and the evaluation of optimal fractionation schemes using biological effective dose (BED{sub α/β=10} {sub or} {sub 3}) comparisons. Methods and Materials: A temporal tumor growth and radiation therapy algorithm simulated high-dose external beam radiation therapy using stochastic methods. Realistic biological proliferative cellular hierarchy and pO{sub 2} histograms were incorporated into the 10{sup 8}-cell tumor model, with randomized radiation therapy applied during continual cell proliferation and volume-based gradual tumor reoxygenation. Dose fractions ranged from 6-35 Gy, with predictive outcomes presented in terms of the total doses (converted to BED) required to eliminate all cells that could potentially regenerate the tumor. Results: Well-oxygenated tumor control BED{sub 10} outcomes were not significantly different for high-dose versus conventional radiation therapy (BED{sub 10}: 79-84 Gy; Equivalent Dose in 2 Gy fractions with α/β of 10: 66-70 Gy); however, total treatment times decreased from 7 down to 1-3 weeks. For hypoxic tumors, an additional 28 Gy (51 Gy BED{sub 10}) was required, with BED{sub 10} increasing with dose per fraction due to wasted dose in the final fraction. Fractions of 9 Gy compromised well for total treatment time and BED, with BED{sub 10}:BED{sub 3} of 84:176 Gy for oxic and 132:278 Gy for non-reoxygenating hypoxic tumors. Initial doses of 12 Gy followed by 6 Gy further increased the therapeutic ratio. When delivering ≥9 Gy per fraction, applying reoxygenation and/or linear-quadratic-cubic cell survival both affected tumor control doses by a significant 1-2 fractions. Conclusions: The complex temporal dynamics of tumor oxygenation combined with probabilistic cell kinetics in the modeling of radiation therapy requires sophisticated stochastic modeling to predict tumor cell kill. For stereotactic ablative radiation therapy, high doses in the first week followed by doses that are more moderate may be beneficial because a high percentage of hypoxic cells could be eradicated early while keeping the required BED{sub 10} relatively low and BED{sub 3} toxicity to tolerable levels.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2022

Concentric core-shell tracks and spectroscopic properties of SrTiO 3 under intense electronic excitation

A deeper understanding of the intrinsic link between the irradiation-induced microstructures and the corresponding spectroscopic properties is becoming increasingly attractive for the research fields of materials science, physics, and information technology. In this work, the structural damage response, spectroscopic features, and associated physical mechanisms of SrTiO 3 single crystals under swift heavy ion irradiation were comparatively analyzed using a combination of experimental and theoretical approaches. Corresponding to 0.11–5.00 MeV/u ion irradiation with electronic energy loss ranging from 4.0 to 29.3 keV/nm, the inelastic thermal spike calculations combined with molecular dynamics simulations are compared with the experimental observations, revealing the track fine structures (individual spherical defects with a disordered region, and discontinuous and continuous tracks consisting of an amorphous core and a disordered outer shell) and demonstrating the dominant effects of the deposition energy and lattice temperature on track damage formation and evolution; thus, two essential thresholds for defect formation of ~0.60 eV/atom and amorphous region formation of ~1.81 eV/atom were identified to better describe the concentric core-shell track structure. The enhanced nanohillock formation in the surface region is attributed to the combined action of kinetic and potential energy depositions, and the fluence dependence in regulating the hillock dimensions is also presented. The measured refractive index profiles along different crystal axes further indicate the anisotropy of irradiation-induced lattice expansion. With increasing ion fluence and damage level, the intrinsic bandgap gradually decreased, and the concentration of additional radiative recombination centers (1.81 eV, 2.31 eV, and 2.42 eV) accordingly increased in the SrTiO 3 crystal, providing the possibility of regulating related defects to achieve tunable/selective photon emission for more critical technological applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Dramatic effect of electrode type on tunnel junction based molecular spintronic devices

A new class of molecular spintronic devices can be fabricated by chemically bonding magnetic molecular channels to the electrodes of a prefabricated tunnel junction with exposed side edges. Prior experimental studies showed that the cyanide-bridged octametallic molecular cluster, [(pzTp)FeIII(CN)3]4[NiII(L)]4¬[O3SCF3]4 [(pzTp) = tetra(pyrazol-1-yl)borate; L = 1-S(acetyl)tris(pyrazolyl)decane] molecule impact depended on the type of metallic electrodes used in the tunnel junction testbed. Experimental magnetization and transport studies showed a dramatic difference in molecule response on tunnel junctions with different combinations of metallic electrodes. Transport via paramagnetic molecular channels on a tunnel junction involving paramagnetic and ferromagnetic metal electrodes was dramatically different than the suppressed current state observed on tunnel junctions involving two ferromagnetic electrodes. We conducted theoretical studies to understand the experimental data and explore a wide range of electrode materials on tunnel junction-based molecular spintronics devices (TJMSD). Here, we report a Monte Carlo simulation study that focuses on understanding the effect of electrodes on the magnetic and physical properties of TJMSD. A 3D Heisenberg model of cross-junction-shaped TJMSD was used for the simulation study. We studied the effects of ferromagnetic, paramagnetic, and antiferromagnetic electrode materials. This study provides insights for designing and understanding futuristic molecular spintronics devices.

36 MATERIALS SCIENCE↗
DOE OSTI2014

NMR spin relaxation in proteins: The patterns of motion that dissipate power to the bath

We developed in recent years the two-body coupled-rotator slowly relaxing local structure (SRLS) approach for the analysis of NMR relaxation in proteins. The two bodies/rotators are the protein (diffusion tensor D{sub 1}) and the spin-bearing probe, e.g., the {sup 15}N−{sup 1}H bond (diffusion tensor, D{sub 2}), coupled by a local potential (u). A Smoluchowski equation is solved to yield the generic time correlation functions (TCFs), which are sums of weighted exponentials (eigenmodes). By Fourier transformation one obtains the generic spectral density functions (SDFs) which underlie the experimental relaxation parameters. The typical paradigm is to characterize structural dynamics in terms of the best-fit values of D{sub 1}, D{sub 2}, and u. Additional approaches we pursued employ the SRLS TCFs, SDFs, or eigenmodes as descriptors. In this study we develop yet another perspective. We consider the SDF as function of the angular velocity associated with the fluctuating fields underlying NMR relaxation. A parameter called j-fraction, which represents the relative contribution of eigenmode, i, to a given value of the SDF function at a specific frequency, ω, is defined. j-fraction profiles of the dominant eigenmodes are derived for 0 ≤ ω ≤ 10{sup 12} rad/s. They reveal which patterns of motion actuate power dissipation at given ω-values, what are their rates, and what is their relative contribution. Simulations are carried out to determine the effect of timescale separation, D{sub 1}/D{sub 2}, axial potential strength, and local diffusion axiality. For D{sub 1}/D{sub 2} ≤ 0.01 and strong local potential of 15 k{sub B}T, power is dissipated by global diffusion, renormalized (by the strong potential) local diffusion, and probe diffusion on the surface of a cone (to be called cone diffusion). For D{sub 1}/D{sub 2} = 0.1, power is dissipated by mixed eigenmodes largely of a global-diffusion-type or cone-diffusion-type, and a nearly bare renormalized-local-diffusion eigenmode. For D{sub 1}/D{sub 2} > 0.1, most eigenmodes are of a mixed type. The analysis is affected substantially by reducing the potential strength from 15 to 5 k{sub B}T, and/or allowing for axial D{sub 2} with D{sub 2,∥}/D{sub 2,⊥} = 10. The scheme developed is applied to {sup 15}N−{sup 1}H relaxation from the β-sheet residue K19 and the α-helix residue A34 of the third immunoglobulin-binding domain of streptococcal protein G. Previous studies revealed rhombic local potentials with different rhombicity around C{sub i−1}{sup α}−C{sub i}{sup α}, and different timescale separation (0.047 for K19 and 0.102 for A34). Here, we find that K19 and A34 dissipate power to the bath through global diffusion, mixed cone-diffusion-related and mixed renormalized-local-diffusion-related motions. At small ω-values, A34 is more effective than K19 in dissipating power. In general, it executes faster cone-diffusion-type, and slower renormalized-local-diffusion-type and local-probe-fluctuation-type motions. K19 experiences faster N−H fluctuations than A34. Eigenmode clustering, experienced by K19 to a larger extent, is observed in the fast-probe-fluctuation regime. New information on the effect of the structural context on N−H bond dynamics has been obtained. The patterns of motion that dissipate NMR-relaxation-related power illuminate protein dynamics from a new perspective. They constitute yet another qualifier of N−H bond dynamics. This study sets the stage for developing ways for enhancing the contribution of desired pathways for power dissipation at selected angular velocities.

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

Impact of Using Cross Sections Versus Recipes in Transition Fuel Cycle Analysis using ORION

ORION, a nuclear fuel cycle simulator developed at the UK National Nuclear Laboratory (NNL), is designed to simulate the operations of general nuclear fuel cycles, including once-through, limited recycle, and continuous recycle fuel cycle options. ORION can simulate the full range of nuclear-related facilities e.g. interim and long-term storage locations, fabrication and enrichment plants, reprocessing facilities, and reactors. It can track over 2,500 nuclides and can model decay and in-reactor irradiation. Based on ORION's ability to track the full isotopic mass flow between fuel cycle facilities (with or without decay), it is possible to model all of the necessary nuclide production and destruction routes. This is essential when calculating accurate spent nuclear fuel (SNF) compositions and associated metrics (e.g., decay heat and radioactivity). When modeling the transition from the current once through US fuel cycle to an alternative fuel cycle, it is important to accurately model the US pressurized water reactor (PWR) discharged SNF composition while minimizing the computational time. This paper discusses two rapid methods used to model the US PWR discharged SNF-fixed recipes versus cross sections-and it discusses the differences between the results from these two methods in relation to fuel cycle transition analysis. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

Transition to a Thorium-based Fuel Cycle - Choices, Challenges, and Options

The Charter for the Evaluation and Screening (E and S) of Nuclear Fuel Cycle Options requested by the US Department of Energy calls for the identification of promising fuel cycle options to help guide the future directions of research and development in this area. The final report for this study, which was produced by various national laboratory and industry experts, collected the expansive set of fuel cycle options into 40 evaluation groups (EGs). In support of this study, detailed steady-state physics and mass flow data for each of these groups were compiled into a set of Fuel Cycle Data Packages (FCDPs). The data in the FCDPs were then used to quantify the nine criteria detailed in the study to identify the most promising EGs. In addition to supporting the E and S study, data from these FCDPs can be used to benchmark fuel cycle simulation tools for equilibrium calculations. Once benchmarked, their dynamic modeling capabilities can support the continuing effort to determine the most effective approaches for transitioning to proposed advanced future fuel cycles. While steady-state conditions can be calculated directly in some cases, fuel cycle simulation tools allow for the transition scenarios to be simultaneously optimized on multiple parameters such as the fissile material availability, the amount of desirable material in storage, and the time required for transition. In addition to fuel cycle simulations where material availability is considered and is often a constraint to achieving transition, determining the technology needs to enable a transition to take place is also a key consideration (e.g., what technology is needed, when it is needed, and whether it is needed only during the transition and not for the equilibrium fuel cycle). This paper evaluates the material and technology issues and challenges associated with a transition from a uranium-based fuel cycle (such as that operating in the US today, represented by EG01) to a thorium-based fuel cycle, recognizing that thorium requires fissile material to start up. Based on the findings of the E and S report, the two most promising thorium fuel cycle options are considered in this report: (1) EG26, a thermal spectrum molten salt reactor (MSR), and (2) EG28, represented by a sodium fast reactor (SFR, fast spectrum) and a resource-renewable boiling water reactor (RBWR, intermediate spectrum). (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Atomistic basis of opening and conduction in mammalian inward rectifier potassium (Kir2.2) channels

Potassium ion conduction through open potassium channels is essential to control of membrane potentials in all cells. To elucidate the open conformation and hence the mechanism of K + ion conduction in the classic inward rectifier Kir2.2, we introduced a negative charge (G178D) at the crossing point of the inner helix bundle, the location of ligand-dependent gating. This “forced open” mutation generated channels that were active even in the complete absence of phosphatidylinositol-4,5-bisphosphate (PIP 2 ), an otherwise essential ligand for Kir channel opening. Crystal structures were obtained at a resolution of 3.6 Å without PIP 2 bound, or 2.8 Å in complex with PIP 2 . The latter revealed a slight widening at the helix bundle crossing (HBC) through backbone movement. MD simulations showed that subsequent spontaneous wetting of the pore through the HBC gate region allowed K + ion movement across the HBC and conduction through the channel. Further simulations reveal atomistic details of the opening process and highlight the role of pore-lining acidic residues in K + conduction through Kir2 channels.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

Monte Carlo investigation of the increased radiation deposition due to gold nanoparticles using kilovoltage and megavoltage photons in a 3D randomized cell model

Purpose: Investigation of increased radiation dose deposition due to gold nanoparticles (GNPs) using a 3D computational cell model during x-ray radiotherapy.Methods: Two GNP simulation scenarios were set up in Geant4; a single 400 nm diameter gold cluster randomly positioned in the cytoplasm and a 300 nm gold layer around the nucleus of the cell. Using an 80 kVp photon beam, the effect of GNP on the dose deposition in five modeled regions of the cell including cytoplasm, membrane, and nucleus was simulated. Two Geant4 physics lists were tested: the default Livermore and custom built Livermore/DNA hybrid physics list. 10{sup 6} particles were simulated at 840 cells in the simulation. Each cell was randomly placed with random orientation and a diameter varying between 9 and 13 {mu}m. A mathematical algorithm was used to ensure that none of the 840 cells overlapped. The energy dependence of the GNP physical dose enhancement effect was calculated by simulating the dose deposition in the cells with two energy spectra of 80 kVp and 6 MV. The contribution from Auger electrons was investigated by comparing the two GNP simulation scenarios while activating and deactivating atomic de-excitation processes in Geant4.Results: The physical dose enhancement ratio (DER) of GNP was calculated using the Monte Carlo model. The model has demonstrated that the DER depends on the amount of gold and the position of the gold cluster within the cell. Individual cell regions experienced statistically significant (p < 0.05) change in absorbed dose (DER between 1 and 10) depending on the type of gold geometry used. The DER resulting from gold clusters attached to the cell nucleus had the more significant effect of the two cases (DER {approx} 55). The DER value calculated at 6 MV was shown to be at least an order of magnitude smaller than the DER values calculated for the 80 kVp spectrum. Based on simulations, when 80 kVp photons are used, Auger electrons have a statistically insignificant (p < 0.05) effect on the overall dose increase in the cell. The low energy of the Auger electrons produced prevents them from propagating more than 250-500 nm from the gold cluster and, therefore, has a negligible effect on the overall dose increase due to GNP.Conclusions: The results presented in the current work show that the primary dose enhancement is due to the production of additional photoelectrons.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2016

Being WISE II: reducing the influence of star formation history on the mass-to-light ratio of quiescent galaxies

Stellar population synthesis models can now reproduce the photometry of old stellar systems (age > 2 Gyr) in the near-infrared (NIR) bands at 3.4 and 4.6 μm (WISE W1 and W2 or IRAC 1 and 2). In this paper, we derive stellar mass-to-light ratios for these and optical bands, and confirm that the NIR M/L shows dramatically reduced sensitivity to both age and metallicity compared to optical bands, and further, that this behavior leads to significantly more robust stellar masses for quiescent galaxies with [Fe/H] ≳ −0.5 regardless of star-formation history (SFH). We then use realistic early-type galaxy SFHs and metallicity distributions from the EAGLE simulations of galaxy formation to investigate two methods to determine the appropriate M/L for a galaxy. (1) We show that the uncertainties introduced by an unknown SFH can be largely removed using a spectroscopically inferred luminosity-weighted age and metallicity for the population to select the appropriate single stellar population (SSP) equivalent M/L. Using this method, the maximum systematic error due to SFH on the M/L of an early-type galaxy is <4% at 3.4 μm and typical uncertainties due to errors in the age and metallicity create a scatter of ≲13%. The equivalent values for optical bands are more than two to three times greater, even before considering uncertainties associated with internal dust extinction. (2) We demonstrate that if the EAGLE SFHs and metallicities accurately reproduce the true properties of early-type galaxies, the use of an iterative approach to select a mass dependent M/L can provide even more accurate stellar masses for early-type galaxies, with typical uncertainties of <9%.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Towards testing the theory of gravity with DESI: summary statistics, model predictions and future simulation requirements

Shortly after its discovery, General Relativity (GR) was applied to predict the behavior of our Universe on the largest scales, and later became the foundation of modern cosmology. Its validity has been verified on a range of scales and environments from the Solar system to merging black holes. However, experimental confirmations of GR on cosmological scales have so far lacked the accuracy one would hope for — its applications on those scales being largely based on extrapolation and its validity there sometimes questioned in the shadow of the discovery of the unexpected cosmic acceleration. Future astronomical instruments surveying the distribution and evolution of galaxies over substantial portions of the observable Universe, such as the Dark Energy Spectroscopic Instrument (DESI), will be able to measure the fingerprints of gravity and their statistical power will allow strong constraints on alternatives to GR. In this paper, based on a set of N-body simulations and mock galaxy catalogs, we study the predictions of a number of traditional and novel summary statistics beyond linear redshift distortions in two well-studied modified gravity models — chameleon f(R) gravity and a braneworld model — and the potential of testing these deviations from GR using DESI. These summary statistics employ a wide array of statistical properties of the galaxy and the underlying dark matter field, including two-point and higher-order statistics, environmental dependence, redshift space distortions and weak lensing. We find that they hold promising power for testing GR to unprecedented precision. The major future challenge is to make realistic, simulation-based mock galaxy catalogs for both GR and alternative models to fully exploit the statistic power of the DESI survey (by matching the volumes and galaxy number densities of the mocks to those in the real survey) and to better understand the impact of key systematic effects. Using these, we identify future simulation and analysis needs for gravity tests using DESI.

79 ASTRONOMY AND ASTROPHYSICS↗