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All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Effect of Core Electrons in Defining the Total Energy, Correlation Energy, and Binding Energy of Graphene, Graphite, and Diamond: a First-Principles Study

Effects of core electrons on total energy, correlation energy, and binding energy of graphene, graphite, and diamond have been investigated along with density functional theory (DFT) calculations at the PBE level of theory using all electron and frozen-core calculations. For these calculations, correlation-consistent basis sets cc-pVXZ and cc-pCVXZ have been used where X is the cardinal number that represents the maximum angular momentum number in the basis set. By taking the difference between all electron and frozen-core calculations, core-electron binding energy contribution for each basis set has been obtained. It has been shown that to reduce the effects of core electrons, large basis sets should be used.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Transfer Printing Techniques for Materials Assembly and Micro/Nanodevice Fabrication

Transfer printing represents a set of techniques for deterministic assembly of micro-and nanomaterials into spatially organized, functional arrangements with two and three-dimensional layouts. Such processes provide versatile routes not only to test structures and vehicles for scientific studies but also to high-performance, heterogeneously integrated functional systems, including those in flexible electronics, three-dimensional and/or curvilinear optoelectronics, and bio-integrated sensing and therapeutic devices. This article summarizes recent advances in a variety of transfer printing techniques, ranging from the mechanics and materials aspects that govern their operation to engineering features of their use in systems with varying levels of complexity. Here, a concluding section presents perspectives on opportunities for basic and applied research, and on emerging use of these methods in high throughput, industrial-scale manufacturing.

36 MATERIALS SCIENCE↗
DOE OSTI2024

First application of a liquid argon time projection chamber for the search for intranuclear neutron-antineutron transitions and annihilation in 40 Ar using the MicroBooNE detector

We present a novel methodology to search for intranuclear neutron-antineutron transition (n→n̅) followed by n̅-nucleon annihilation within an 40 Ar nucleus, using the MicroBooNE liquid argon time projection chamber (LArTPC) detector. A discovery of n→n̅ transition or a new best limit on the lifetime of this process would either constitute physics beyond the Standard Model or greatly constrain theories of baryogenesis, respectively. The approach presented in this paper makes use of deep learning methods to select n→n̅ events based on their unique features and differentiate them from cosmogenic backgrounds. The achieved signal and background efficiencies are (70.22 ± 6.04)% and (0.0020 ± 0.0003)%, respectively. A demonstration of a search is performed with a data set corresponding to an exposure of 3.32 ×10 26 neutron-years, and where the background rate is constrained through direct measurement, assuming the presence of a negligible signal. With this approach, no excess of events over the background prediction is observed, setting a demonstrative lower bound on the n→n̅ lifetime in 40 Ar of τ m ≳ 1.1×10 26 years, and on the free n→n̅ transition time of τ n→n̅ ≳ 2.6×10 5 s, each at the 90% confidence level. This analysis represents a first-ever proof-of-principle demonstration of the ability to search for this rare process in LArTPCs with high efficiency and low background.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Multi-scale structural analysis of proteins by deep semantic segmentation

Abstract Motivation Recent advances in computational methods have facilitated large-scale sampling of protein structures, leading to breakthroughs in protein structural prediction and enabling de novo protein design. Establishing methods to identify candidate structures that can lead to native folds or designable structures remains a challenge, since few existing metrics capture high-level structural features such as architectures, folds and conformity to conserved structural motifs. Convolutional Neural Networks (CNNs) have been successfully used in semantic segmentation—a subfield of image classification in which a class label is predicted for every pixel. Here, we apply semantic segmentation to protein structures as a novel strategy for fold identification and structure quality assessment. Results We train a CNN that assigns each residue in a multi-domain protein to one of 38 architecture classes designated by the CATH database. Our model achieves a high per-residue accuracy of 90.8% on the test set (95.0% average per-class accuracy; 87.8% average per-structure accuracy). We demonstrate that individual class probabilities can be used as a metric that indicates the degree to which a randomly generated structure assumes a specific fold, as well as a metric that highlights non-conformative regions of a protein belonging to a known class. These capabilities yield a powerful tool for guiding structural sampling for both structural prediction and design. Availability and implementation The trained classifier network, parser network, and entropy calculation scripts are available for download at https://git.io/fp6bd, with detailed usage instructions provided at the download page. A step-by-step tutorial for setup is provided at https://goo.gl/e8GB2S. All Rosetta commands, RosettaRemodel blueprints, and predictions for all datasets used in the study are available in the Supplementary Information. Supplementary information Supplementary data are available at Bioinformatics online.

Eguchi, Raphael R.↗
DOE OSTI2014

Spatiotemporal filtering of MR-temperature artifacts arising from bowel motion during transurethral MR-HIFU

Purpose: Transurethral MR-HIFU is a minimally invasive image-guided treatment for localized prostate cancer that enables precise targeting of tissue within the gland. The treatment is performed within a clinical MRI to obtain real-time MR thermometry used as an active feedback to control the spatial heating pattern in the prostate and to monitor for potential damage to surrounding tissues. This requires that the MR thermometry measurements are an accurate representation of the true tissue temperature. The proton resonance frequency shift thermometry method used is sensitive to tissue motion and changes in the local magnetic susceptibility that can be caused by the motion of air bubbles in the rectum, which can impact the performance of transurethral MR-HIFU in these regions of the gland. Methods: A method is proposed for filtering of temperature artifacts based on the temporal variance of the temperature, using empirical and dynamic positional knowledge of the ultrasonic heating beam, and an estimation of the measurement noise. A two-step correction strategy is introduced which eliminates artifact-detected temperature variations while keeping the noise level low through spatial averaging. Results: The filter has been evaluated by postprocessing data from five human transurethral ultrasound treatments. The two-step correction process led to reduced final temperature standard deviation in the prostate and rectum areas where the artifact was located, without negatively affecting areas distal to the artifact. The performance of the filter was also found to be consistent across all six of the data sets evaluated. The evaluation of the detection criterion parameter M determined that a value of M = 3 achieves a conservative filter with minimal loss of spatial resolution during the process. Conclusions: The filter was able to remove most artifacts due to the presence of moving air bubbles in the rectum during transurethral MR-HIFU. A quantitative estimation of the filter capabilities shows a systematic improvement in the standard deviation of the corrected temperature maps in the rectum zone as well as in the entire acquired slice.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

SU-E-J-55: End-To-End Effectiveness Analysis of 3D Surface Image Guided Voluntary Breath-Holding Radiotherapy for Left Breast

Purpose To evaluate the effectiveness of using 3D-surface-image to guide breath-holding (BH) left-side breast treatment. Methods Two 3D surface image guided BH procedures were implemented and evaluated: normal-BH, taking BH at a comfortable level, and deep-inspiration-breath-holding (DIBH). A total of 20 patients (10 Normal-BH and 10 DIBH) were recruited. Patients received a BH evaluation using a commercialized 3D-surface- tracking-system (VisionRT, London, UK) to quantify the reproducibility of BH positions prior to CT scan. Tangential 3D/IMRT plans were conducted. Patients were initially setup under free-breathing (FB) condition using the FB surface obtained from the untaged CT to ensure a correct patient position. Patients were then guided to reach the planned BH position using the BH surface obtained from the BH CT. Action-levels were set at each phase of treatment process based on the information provided by the 3D-surface-tracking-system for proper interventions (eliminate/re-setup/ re-coaching). We reviewed the frequency of interventions to evaluate its effectiveness. The FB-CBCT and port-film were utilized to evaluate the accuracy of 3D-surface-guided setups. Results 25% of BH candidates with BH positioning uncertainty > 2mm are eliminated prior to CT scan. For >90% of fractions, based on the setup deltas from3D-surface-trackingsystem, adjustments of patient setup are needed after the initial-setup using laser. 3D-surface-guided-setup accuracy is comparable as CBCT. For the BH guidance, frequency of interventions (a re-coaching/re-setup) is 40%(Normal-BH)/91%(DIBH) of treatments for the first 5-fractions and then drops to 16%(Normal-BH)/46%(DIBH). The necessity of re-setup is highly patient-specific for Normal-BH but highly random among patients for DIBH. Overall, a −0.8±2.4 mm accuracy of the anterior pericardial shadow position was achieved. Conclusion 3D-surface-image technology provides effective intervention to the treatment process and ensures favorable day-to-day setup accuracy. DIBH setup appears to be more uncertain and this would be the patient group who will definitely benefit from the extra information of 3D surface setup.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

A consensus-based ensemble approach to improve transcriptome assembly

Systems-level analyses, such as differential gene expression analysis, co-expression analysis, and metabolic pathway reconstruction, depend on the accuracy of the transcriptome. Multiple tools exist to perform transcriptome assembly from RNAseq data. However, assembling high quality transcriptomes is still not a trivial problem. This is especially the case for non-model organisms where adequate reference genomes are often not available. Different methods produce different transcriptome models and there is no easy way to determine which are more accurate. Furthermore, having alternative-splicing events exacerbates such difficult assembly problems. While benchmarking transcriptome assemblies is critical, this is also not trivial due to the general lack of true reference transcriptomes. In this study, we first provide a pipeline to generate a set of the simulated benchmark transcriptome and corresponding RNAseq data. Using the simulated benchmarking datasets, we compared the performance of various transcriptome assembly approaches including both de novo and genome-guided methods. The results showed that the assembly performance deteriorates significantly when alternative transcripts (isoforms) exist or for genome-guided methods when the reference is not available from the same genome. To improve the transcriptome assembly performance, leveraging the overlapping predictions between different assemblies, we present a new consensus-based ensemble transcriptome assembly approach, ConSemble. Without using a reference genome, ConSemble using four de novo assemblers achieved an accuracy up to twice as high as any de novo assemblers we compared. When a reference genome is available, ConSemble using four genome-guided assemblies removed many incorrectly assembled contigs with minimal impact on correctly assembled contigs, achieving higher precision and accuracy than individual genome-guided methods. Furthermore, ConSemble using de novo assemblers matched or exceeded the best performing genome-guided assemblers even when the transcriptomes included isoforms. We thus demonstrated that the ConSemble consensus strategy both for de novo and genome-guided assemblers can improve transcriptome assembly. The RNAseq simulation pipeline, the benchmark transcriptome datasets, and the script to perform the ConSemble assembly are all freely available from: http://bioinfolab.unl.edu/emlab/consemble/.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI1968

Kryptonate Hydrogen Detection System (Final Report)

A prototype model of a multipurpose instrument which demonstrates the applicability of the Kryptonate® technique for detecting hydrogen gas was developed. This report describes the construction of the instrument and presents a laboratory evaluation of its performance. Performance was excellent. The instrument was designed to detect hydrogen in air at concentrations of 0-3% by volume, and to detect hydrogen in nitrogen or other inert gas at concentrations of 0-10% by volume. Other detection levels (both higher and lower) could be set if required. Ultimate response times can be made of the order of 0.5 seconds. The instrument is an all solid state device operating from 120V 60 Hz power source. The instrument has been designed to enable modifications to be made with a minimum amount of difficulty.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Performance-portable Binary Neutron Star Mergers with AthenaK

We introduce an extension to the AthenaK code for general-relativistic magnetohydrodynamics (GRMHD) in dynamical spacetimes using a 3+1 conservative Eulerian formulation. Like the fixed-spacetime GRMHD solver, we use standard finite-volume methods to evolve the fluid and a constrained-transport scheme to preserve the divergence-free constraint for the magnetic field. We also utilize a first-order flux correction (FOFC) scheme to reduce the need for an artificial atmosphere and optionally enforce a maximum principle to improve robustness. We demonstrate the accuracy of AthenaK using a set of standard tests in flat and curved spacetimes. Using a SANE accretion disk around a Kerr black hole, we compare the new solver to the existing solver for stationary spacetimes using the so-called "HARM-like" formulation. We find that both formulations converge to similar results. We also include the first published binary neutron star (BNS) mergers performed on graphical processing units (GPUs). Thanks to the FOFC scheme, our BNS mergers maintain a relative error of $\mathcal{O}$(10 –11 ) or better in baryon mass conservation up to collapse. Finally, we perform scaling tests of AthenaK on OLCF Frontier, where we show excellent weak scaling of ≥80% efficiency up to 32,768 GPUs and 74% up to 65,536 GPUs for a GRMHD problem in dynamical spacetimes with six levels of mesh refinement. AthenaK achieves an order-of-magnitude speedup using GPUs compared to CPUs, demonstrating that it is suitable for performing numerical relativity problems on modern exascale resources.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Vibrationally resolved ionization cross sections for the ground state and electronically excited states of the hydrogen molecule and its isotopomeres

An existing set of vibrationally resolved ionization cross section for the ground state and the first excited states of the hydrogen molecule, based on the Gryzinski method, is extended by cross sections for the isotopomeres of H{sub 2} (i.e. D{sub 2}, T{sub 2}, HD, HT, and DT), both for non-dissociative and dissociative ionizations. The comparison of cross sections for non-dissociative ionization of H{sub 2} with results obtained by the Molecular Convergent Close-Coupling method gives a very good agreement. The compiled tables give non-dissociative and dissociative cross sections for the ground state and the five energetically lowest electronically excited states of H{sub 2} and its isotopomeres, in each case for the first 9 vibrational levels. Data for all vibrational levels of the excited states is available online.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Monitoring CO 2 Storage at Cranfield, Mississippi with Time-Lapse Offset VSP – Using Integration and Modeling to Reduce Uncertainty

A time-lapse Offset Vertical Seismic Profile (OVSP) data set was acquired as part of a subsurface monitoring program for geologic sequestration of CO 2 . The storage site at Cranfield, near Natchez, Mississippi, is part of a detailed area study (DAS) site for geologic carbon sequestration operated by the U.S. Dept. of Energy’s Southeast Regional Carbon Sequestration Partnership (SECARB). The DAS site includes three boreholes, an injection well and two monitoring wells. The project team selected the DAS site to examine CO 2 sequestration multiphase fluid flow and pressure at the interwell scale in a brine reservoir. The time-lapse (TL) OVSP was part of an integrated monitoring program that included well logs, crosswell seismic, electrical resistance tomography and 4D surface seismic. The goals of the OVSP were to detect the CO 2 induced change in seismic response, give information about the spatial distribution of CO 2 near the injection well and to help tie the high-resolution borehole monitoring to the 4D surface data. The VSP data were acquired in well CFU 31-F1, which is the ~3200 m deep CO 2 injection well at the DAS site. A preinjection survey was recorded in late 2009 with injection beginning in December 2009, and a post injection survey was conducted in Nov 2010 following injection of about 250 kT of CO 2 . The sensor array for both surveys was a 50-level, 3-component, Sercel MaxiWave system with 15 m (49 ft) spacing between levels. The source for both surveys was an accelerated weight drop, with different source trucks used for the two surveys. Consistent time-lapse processing was applied to both data sets. Time-lapse processing generated difference corridor stacks to investigate CO 2 induced reflection amplitude changes from each source point. Corridor stacks were used for amplitude analysis to maximize the signal-to-noise ratio (S/N) for each shot point. Spatial variation in reflectivity (used to ‘map’ the plume) was similar in magnitude to the corridor stacks but, due to relatively lower S/N, the results were less consistent and more sensitive to processing and therefore are not presented. We examined the overall time-lapse repeatability of the OVSP data using three methods, the NRMS and Predictability (Pred) measures of Kragh and Christie (2002) and the signal-to-distortion ratio (SDR) method of Cantillo (2011). Because time-lapse noise was comparable to the observed change, multiple methods were used to analyze data reliability. The reflections from the top and base reservoir were identified on the corridor stacks by correlation with a synthetic response generated from the well logs. A consistent change in the corridor stack amplitudes from pre- to post-CO 2 injection was found for both the top and base reservoir reflections on all ten shot locations analyzed. In addition to the well-log synthetic response, a finite-difference elastic wave propagation model was built based on rock/fluid properties obtained from well logs, with CO 2 induced changes guided by time-lapse crosswell seismic tomography (Ajo-Franklin, et al., 2013) acquired at the DAS site. Time-lapse seismic tomography indicated that two reservoir zones were affected by the flood. The modeling established that interpretation of the VSP trough and peak event amplitudes as reflectivity from the top and bottom of reservoir is appropriate even with possible tuning effects. Importantly, this top/base change gives confidence in an interpretation that these changes arise from within the reservoir, not from bounding lithology. The modeled time-lapse change and the observed field data change from 10 shotpoints are in agreement for both magnitude and polarity of amplitude change for top and base of reservoir. Therefore, we conclude the stored CO 2 has been successfully detected and, furthermore, the observed seismic reflection change can be applied to Cranfield’s 4D surface seismic for spatially delineating the CO 2 /brine interface.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

A general approach to develop reduced order models for simulation of solid oxide fuel cell stacks

A reduced order modeling approach based on response surface techniques was developed for solid oxide fuel cell stacks. This approach creates a numerical model that can quickly compute desired performance variables of interest for a stack based on its input parameter set. The approach carefully samples the multidimensional design space based on the input parameter ranges, evaluates a detailed stack model at each of the sampled points, and performs regression for selected performance variables of interest to determine the responsive surfaces. After error analysis to ensure that sufficient accuracy is established for the response surfaces, they are then implemented in a calculator module for system-level studies. The benefit of this modeling approach is that it is sufficiently fast for integration with system modeling software and simulation of fuel cell-based power systems while still providing high fidelity information about the internal distributions of key variables. This paper describes the sampling, regression, sensitivity, error, and principal component analyses to identify the applicable methods for simulating a planar fuel cell stack.

Pan, Wenxiao↗
DOE OSTI2012

Changes in serum thioredoxin among individuals chronically exposed to arsenic in drinking water

It is well known that oxidative damage plays a key role in the development of chronic arsenicosis. There is a complex set of mechanisms of redox cycling in vivo to protect cells from the damage. In this study, we examined the differences in the levels of serum thioredoxin1 (TRX1) among individuals exposed to different levels of arsenic in drinking water and detected early biomarkers of arsenic poisoning before the appearance of skin lesions. A total of 157 subjects from endemic regions of China were selected and divided into arsenicosis group with skin lesions (total intake of arsenic: 8.68–45.71 mg-year) and non-arsenicosis group without skin lesions, which further divided into low (0.00–1.06 mg-year), medium (1.37–3.55 mg-year), and high (4.26–48.13 mg-year) arsenic exposure groups. Concentrations of serum TRX1 were analyzed by an ELISA method. Levels of water arsenic and urinary speciated arsenics, including inorganic arsenic (iAs), monomethylated arsenic (MMA), and dimethylated arsenic (DMA), were determined by hydride generation atomic absorption spectrometry. Our results showed that the levels of serum TRX1 in arsenicosis patients were significantly higher than that of the subjects who were chronically exposed to arsenic, but without skin lesions. A positive correlation was seen between the levels of serum TRX1 and the total water arsenic intake or the levels of urinary arsenic species. The results of this study indicate that arsenic exposure could significantly change the levels of human serum TRX1, which can be detected before arsenic-specific dermatological symptoms occur. This study provides further evidence on revealing the mechanism of arsenic toxicity. -- Highlights: ► Three regions are selected as the areas affected by endemic arsenicosis of China. ► We first examine changes in serum TRX1 among individuals exposed to arsenic. ► A positive correlation was seen between serum TRX1 and total water arsenic intake. ► The same relationship was seen between serum TRX1 and urinary arsenic species. ► TRX as early biomarker of arsenicosis can be detected before skin lesions occur.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Liquid Phase Modeling in Porous Media: Adsorption of Methanol and Ethanol in H-MFI in Condensed Water

Zeolites are used in the chemical and separation industries for their exceptional selectivity, adsorption capacity, regenerability, and stability in gas and liquid phase processing. Here, we developed an explicit solvation method for predicting solvent/condensed phase effects on adsorption free energies in microporous media such as zeolites based on the hybrid quantum mechanical/molecular mechanical free energy perturbation (QM/MM-FEP) technique. Our explicit solvation method for zeolite systems, called eSZS, aims to capture site-specific interactions during the adsorption process at the Brønsted acid sites of H-MFI zeolite while still considering the diverse configuration space of the solvent molecules. This strategy is ideal for chemical reactions or adsorbates that interact with the microporous medium in few distinct adsorbate/transition state configurations, i.e., the harmonic or similar approximations are acceptable for the adsorbate/transition state while such approximations break down for the solvent molecules that require extensive configuration space sampling. In this way, our approach effectively overcomes the limitations of implicit solvation models and classical force field methods for describing solvation effects on chemical reactions within porous materials such as zeolites. Specifically, in this study, we investigated various aspects of our hybrid QM/MM approach, including QM cluster size dependencies in a periodic electrostatically embedded cluster model (PEECM), rules for link atoms at the QM/MM boundary, and functional and basis set considerations for converged and reasonably accurate gas and aqueous phase methanol and ethanol adsorption free energy predictions in H-MFI. For gas phase adsorption of methanol and ethanol in H-MFI at a Brønsted acid site in T12 position, we compute adsorption free energies at 298 K of −0.61 and −0.75 eV, respectively, using a PEECM containing 50 Si and 1 Al atom with ωB97x-D/def2-TZVP level of theory. For solvent effect calculations, we sample the aqueous phase using grand canonical Monte Carlo (GCMC) simulations to (1) obtain a mean field of electrostatic interactions in the reaction system and (2) perform a rigorous free energy perturbation calculation. Similar to the experimentally and computationally observed endergonic solvation effects observed for hydrocarbon adsorption on metal surfaces, we also observe that a condensed aqueous environment destabilizes methanol and ethanol at these acid sites in H-MFI at 298 K. Specifically, the computed solvation free energies of adsorption (ΔΔG solv ) for methanol and ethanol are +0.44 and +0.54 eV, respectively. From this study, it is evident that adsorbates (methanol and ethanol) are competing with water for adsorption space inside the H-MFI zeolite, leading to an endergonic solvation effect. Here, we expect that the endergonic, aqueous solvent effect during adsorption in microporous zeolites is highly tunable by changing the pore size and hydrophobicity of the microporous material as this will affect the water density inside the pore structure.

Adsorption↗
DOE OSTI2020

Planck 2018 results - IV. Diffuse component separation

We present full-sky maps of the cosmic microwave background (CMB) and polarized synchrotron and thermal dust emission, derived from the third set of Planck frequency maps. These products have significantly lower contamination from instrumental systematic effects than previous versions. The methodologies used to derive these maps follow closely those described in earlier papers, adopting four methods (Commander, NILC, SEVEM, and SMICA) to extract the CMB component, as well as three methods (Commander, GNILC, and SMICA) to extract astrophysical components. Our revised CMB temperature maps agree with corresponding products in the Planck 2015 delivery, whereas the polarization maps exhibit significantly lower large-scale power, reflecting the improved data processing described in companion papers; however, the noise properties of the resulting data products are complicated, and the best available end-to-end simulations exhibit relative biases with respect to the data at the few percent level. Using these maps, we are for the first time able to fit the spectral index of thermal dust independently over 3° regions. We derive a conservative estimate of the mean spectral index of polarized thermal dust emission of β d = 1.55 ± 0.05, where the uncertainty marginalizes both over all known systematic uncertainties and different estimation techniques. For polarized synchrotron emission, we find a mean spectral index of β s = -3.1 ± 0.1, consistent with previously reported measurements. We note that the current data processing does not allow for construction of unbiased single-bolometer maps, and this limits our ability to extract CO emission and correlated components. The foreground results for intensity derived in this paper therefore do not supersede corresponding Planck 2015 products. For polarization the new results supersede the corresponding 2015 products in all respects.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

INFORMATION CONTENT OF EXOPLANETARY TRANSIT SPECTRA: AN INITIAL LOOK

It has been shown that spectroscopy of transiting extrasolar planets can potentially provide a wealth of information about their atmospheres. Herein, we set up the inverse problem in spectroscopic retrieval. We use nonlinear optimal estimation to retrieve the atmospheric state (pioneered for Earth sounding by Rodgers). The formulation quantifies the degrees of freedom and information content of the spectrum with respect to geophysical parameters; herein, we focus specifically on temperature and composition. First, we apply the technique to synthetic near-infrared spectra and explore the influence of spectral signal-to-noise ratio and resolution (the two important parameters when designing a future instrument) on the information content of the data. As expected, we find that the number of retrievable parameters increases with increasing signal-to-noise ratio and resolution, although the gains quickly level off for large values. Second, we apply the methods to the previously studied dayside near-infrared emission spectrum of HD 189733b and compare the results of our retrieval with those obtained by others.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Unveiling acoustic physics of the CMB using nonparametric estimation of the temperature angular power spectrum for Planck

Estimation of the angular power spectrum is one of the important steps in Cosmic Microwave Background (CMB) data analysis. Here, we present a nonparametric estimate of the temperature angular power spectrum for the Planck 2013 CMB data. The method implemented in this work is model-independent, and allows the data, rather than the model, to dictate the fit. Since one of the main targets of our analysis is to test the consistency of the ΛCDM model with Planck 2013 data, we use the nuisance parameters associated with the best-fit ΛCDM angular power spectrum to remove foreground contributions from the data at multipoles ℓ ≥50. We thus obtain a combined angular power spectrum data set together with the full covariance matrix, appropriately weighted over frequency channels. Our subsequent nonparametric analysis resolves six peaks (and five dips) up to ℓ ∼1850 in the temperature angular power spectrum. We present uncertainties in the peak/dip locations and heights at the 95% confidence level. We further show how these reflect the harmonicity of acoustic peaks, and can be used for acoustic scale estimation. Based on this nonparametric formalism, we found the best-fit ΛCDM model to be at 36% confidence distance from the center of the nonparametric confidence set—this is considerably larger than the confidence distance (9%) derived earlier from a similar analysis of the WMAP 7-year data. Another interesting result of our analysis is that at low multipoles, the Planck data do not suggest any upturn, contrary to the expectation based on the integrated Sachs-Wolfe contribution in the best-fit ΛCDM cosmology.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Exploring the posterior surface of the large scale structure reconstruction

The large scale structure (LSS) of the universe is generated by the linear density gaussian modes, which are evolved into the observed nonlinear LSS. Given a set of data the posterior surface of the modes is convex in the linear regime, leading to a unique global maximum (MAP), but this is no longer guaranteed in the nonlinear regime. In this paper we investigate the nature of posterior surface using the recently developed MAP reconstruction method, with a simplified but realistic N-body simulation as the forward model. The reconstruction method uses optimization with analytic gradients from back-propagation through the simulation. For low noise cases we recover the initial conditions well into the nonlinear regime (k~ 1 h/Mpc) nearly perfectly. We show that the large scale modes can be recovered more precisely than the linear expectation, which we argue is a consequence of nonlinear mode coupling. For noise levels achievable with current and planned LSS surveys the reconstruction cannot recover very small scales due to noise. We see some evidence of non-convexity, specially for smaller scales where the non-injective nature of the mappings: several very different initial conditions leading to the same near perfect final data reconstruction. We investigate the nature of these phenomena further using a 1-d toy gravity model, where many well separated local maximas are found to have identical data likelihood but differ in the prior. We also show that in 1-d the prior favors some solutions over the true solution, though no clear evidence of these in 3-d. Our main conclusion is that on very small scales and for a very low noise the posterior surface is multi-modal and the global maximum may be unreachable with standard methods, while for realistic noise levels in the context of the current and next generation LSS surveys MAP optimization method is likely to be nearly optimal.

79 ASTRONOMY AND ASTROPHYSICS↗