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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Sub 20 cm -1 computational prediction of the CH bond energy – a case of systematic error in computational thermochemistry

Here, the bond dissociation energy of methylidyne, D 0 (CH), is studied using an improved version of the High-Accuracy Extrapolated ab initio Thermochemistry (HEAT) approach as well as the Feller–Peterson–Dixon (FPD) model chemistry. These calculations, which include basis sets up to nonuple (aug-cc-pCV9Z) quality, are expected to be capable of providing results substantially more accurate than the ca. 1 kJ mol -1 level that is characteristic of standard high-accuracy protocols for computational thermochemistry. The calculated 0 K CH bond energy (27 954 ± 15 cm -1 for HEAT and 27 956 ± 15 cm -1 for FPD), along with equivalent treatments of the CH ionization energy and the CH + dissociation energy (85 829 ± 15 cm -1 and 32 946 ± 15 cm -1 , respectively), were compared to the existing benchmarks from Active Thermochemical Tables (ATcT), uncovering an unexpected difference for D 0 (CH). This has prompted a detailed reexamination of the provenance of the corresponding ATcT benchmark, allowing the discovery and subsequent correction of a systematic error present in several published high-level calculations, ultimately yielding an amended ATcT benchmark for D 0 (CH). Finally, the current theoretical results were added to the ATcT Thermochemical Network, producing refined ATcT estimates of 27 957.3 ± 6.0 cm -1 for D0(CH), 32 946.7 ± 0.6 cm -1 for D 0 (CH + ), and 85 831.0 ± 6.0 cm -1 for IE(CH).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2007

Derivation and Application of a Global Albedo yielding an Optical Brightness To Physical Size Transformation Free of Systematic Errors

Orbital object data acquired via optical telescopes can play a crucial role in accurately defining the space environment. Radar systems probe the characteristics of small debris by measuring the reflected electromagnetic energy from an object of the same order of size as the wavelength of the radiation. This signal is affected by electrical conductivity of the bulk of the debris object, as well as its shape and orientation. Optical measurements use reflected solar radiation with wavelengths much smaller than the size of the objects. Just as with radar, the shape and orientation of an object are important, but we only need to consider the surface electrical properties of the debris material (i.e., the surface albedo), not the bulk electromagnetic properties. As a result, these two methods are complementary in that they measure somewhat independent physical properties to estimate the same thing, debris size. Short arc optical observations such as are typical of NASA's Liquid Mirror Telescope (LMT) give enough information to estimate an Assumed Circular Orbit (ACO) and an associated range. This information, combined with the apparent magnitude, can be used to estimate an "absolute" brightness (scaled to a fixed range and phase angle). This absolute magnitude is what is used to estimate debris size. However, the shape and surface albedo effects make the size estimates subject to systematic and random errors, such that it is impossible to ascertain the size of an individual object with any certainty. However, as has been shown with radar debris measurements, that does not preclude the ability to estimate the size distribution of a number of objects statistically. After systematic errors have been eliminated (range errors, phase function assumptions, photometry) there remains a random geometric albedo distribution that relates object size to absolute magnitude. Measurements by the LMT of a subset of tracked debris objects with sizes estimated from their radar cross sections indicate that the random variations in the albedo follow a log-normal distribution quite well. In addition, this distribution appears to be independent of object size over a considerable range in size. Note that this relation appears to hold for debris only, where the shapes and other properties are not primarily the result of human manufacture, but of random processes. With this information in hand, it now becomes possible to estimate the actual size distribution we are sampling from. We have identified two characteristics of the space debris population that make this process tractable and by extension have developed a methodology for performing the transformation.

Mulrooney, Dr. Mark K.↗
DOE OSTI2020

Physically based correction of systematic errors of Rotating Shadowband Irradiometers

Accurate measurements of direct normal, diffuse horizontal and global horizontal irradiance (DNI, DHI and GHI) are needed for meteorological studies and are essential for the solar resource assessment at potential solar power plant sites. Often, these potential sites are remote and hence require robust sensors that require minimal maintenance that are not affected strongly by soiling. Therefore, Rotating Shadowband Irradiometers (RSI) are widely used for resource assessment. To achieve the required accuracy, corrections for the raw values of RSIs depending on systematic temperature, incidence angle and spectral errors must be used, and a thorough calibration of the sensor head must be applied. The existing correction functions are derived from comparisons of RSIs to thermopile radiometers at selected sites and therefore empirical. Their accuracy is considered to be site dependent. In this work a new correction and calibration method is presented that removes the systematic errors using a physical approach. It is based on information of the sensor properties as well as measurements of its directional response, and incorporates the atmospheric conditions at the measurement site. In this case, no empiric relations obtained from a specific site are required. The method requires estimates of the current DHI and GHI spectra during each measurement of the RSI. Based on these spectra, a spectral correction, which includes a spectrum dependent temperature correction, can be made without employing empirical relationships. The new physical calibration and correction method is tested at three sites and reaches similar results compared to the empirical functions. This is already achieved with rudimentary estimations of the GHI and DHI spectra and we expect that these estimations can be improved in the future. The results indicate that the physical approach reduces the problematic location dependence of the current calibration and correction methods. The physical correction and calibration method show promise for a further improvement of the RSI accuracy.

47 OTHER INSTRUMENTATION↗
NASA NTRS2005

Looking for systematic error in scale from terrestrial reference frames derived from DORIS data

The long-term stability of the scale of Terrestrial Reference Frames is directly linked with station height determination and is critical for several scientific studies, such as global mean sea level rise or ocean circulation with consequences on global warming studies. In recent International Terrestrial Reference Frame solutions, the DORIS technique was not sonsidered able to provide any useful information on scale. We have analyzed three different DORIS time series of coordinates performed independently using different software packages.

Terrestrial Reference Frame (TRF)↗
DOE OSTI2024

Halogen Thermochemistry Assessed with Density Functional Theory: Systematic Errors, Swift Corrections and Effects on Electrochemistry

Abstract Despite its sizable errors, density functional theory (DFT) is extensively used to evaluate thermochemical properties of gases, liquids and their interfaces with solids. As numerous halogen‐containing compounds appear as reactants, products and/or electrolytes in electrochemical reactions, and ionic effects are currently an active area of research, it is important to evaluate the accuracy of DFT for halogen thermochemistry. Herein, we assess the formation energies of interhalogens, hydrogen halides, diatomic and atomic halogens and their ions using six widespread functionals at the GGA, meta‐GGA and hybrid levels. We observe that DFT errors with respect to experiments are correlated with the electronegativity of the species and there are systematic trends across functionals, such that swift corrections were devised. Specifically, the average of the mean absolute errors for the six functionals decreased from 0.19 eV before the corrections to 0.08 eV after them. Besides, the overall maximum absolute error (MAX) decreased from 0.76 to 0.44 eV and the average of the MAXs decreased from 0.51 to 0.24 eV. Finally, we illustrate the qualitative and quantitative impact of gas‐phase errors on the predictions of surface Pourbaix diagrams.

Chemistry↗
NASA NTRS1986

Systematic errors in determining the propagation direction of interplanetary Alfvenic fluctuations

Analyses of Alfvenic fluctuations in the solar wind contain a systematic effect in which outward propagation is favored. The effect is generally small at and beyond 1 AU in a Mach 10 flow but can become important where the Mach number is lower, e.g., inside 1 AU. If the propagation speeds of the inward and outward propagating Alfvenic fluctuations are properly included, this systematic effect can be removed. A technique for doing this is illustrated using both artificial and spacecraft data. The results suggest that time intervals originally thought to be outward propagating sometimes contain wave number bands in the cross helicity spectrum of inward propagating Alfvenic fluctuations.

Goldstein, M. L.↗
DOE OSTI2018

Constituent quarks and systematic errors in mid-rapidity charged multiplicity dN ch /dη distributions

Centrality definition in A + A collisions at colliders such as RHIC and LHC suffers from a correlated systematic uncertainty caused by the efficiency of detecting a p + p collision (50 ± 5% for PHENIX at RHIC). In A + A collisions where centrality is measured by the number of nucleon collisions, N coll , or the number of nucleon participants, N part , or the number of constituent quark participants, N qp , the error in the efficiency of the primary interaction trigger (Beam–Beam Counters) for a p + p collision leads to a correlated systematic uncertainty in N part , N coll or N qp which reduces binomially as the A + A collisions become more central. If this is not correctly accounted for in projections of A + A to p + p collisions, then mistaken conclusions can result. Finally, a recent example is presented in whether the mid-rapidity charged multiplicity per constituent quark participant d(N ch /dη)/N qp in Au + Au at RHIC was the same as the value in p + p collisions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1977

Procedures for dealing with certain types of noise and systematic errors common to many Hadamard transform optical systems

Sources of noise and error correcting procedures characteristic of Hadamard transform optical systems were investigated. Reduction of spectral noise due to noise spikes in the data, the effect of random errors, the relative performance of Fourier and Hadamard transform spectrometers operated under identical detector-noise-limited conditions, and systematic means for dealing with mask defects are among the topics discussed. The distortion in Hadamard transform optical instruments caused by moving Masks, incorrect mask alignment, missing measurements, and diffraction is analyzed and techniques for reducing or eliminating this distortion are described.

Harwit, M.↗
DOE OSTI2023

BICEP/Keck. XVII. Line-of-sight Distortion Analysis: Estimates of Gravitational Lensing, Anisotropic Cosmic Birefringence, Patchy Reionization, and Systematic Errors

We present estimates of line-of-sight distortion fields derived from the 95 and 150 GHz data taken by BICEP2, BICEP3, and the Keck Array up to the 2018 observing season, leading to cosmological constraints and a study of instrumental and astrophysical systematics. Cosmological constraints are derived from three of the distortion fields concerning gravitational lensing from large-scale structure, polarization rotation from magnetic fields or an axion-like field, and the screening effect of patchy reionization. We measure an amplitude of the lensing power spectrum ${A}_{L}^{\phi \phi }=0.95\pm 0.20$. We constrain polarization rotation, expressed as the coupling constant of a Chern–Simons electromagnetic term g aγ ≤ 2.6 × 10 -2 /H I , where H I is the inflationary Hubble parameter, and an amplitude of primordial magnetic fields smoothed over 1 Mpc B 1Mpc ≤ 6.6 nG at 95 GHz. We constrain the rms of optical depth fluctuations in a simple "crinkly surface" model of patchy reionization, finding A τ < 0.19 (2σ) for the coherence scale of L c = 100. We show that all of the distortion fields of the 95 and 150 GHz polarization maps are consistent with simulations including lensed ΛCDM, dust, and noise, with no evidence for instrumental systematics. In some cases, the EB and TB quadratic estimators presented here are more sensitive than our previous map-based null tests at identifying and rejecting spurious B-modes that might arise from instrumental effects. Finally, we verify that the standard deprojection filtering in the BICEP/Keck data processing is effective at removing temperature to polarization leakage.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

The Quest for the Inflationary Spectral Runnings in the Presence of Systematic Errors

Cosmological inflation suggests that the scalar spectral index "runs" with scale. Constraints on the values of the spectral runnings, ${\alpha }_{s}\equiv {{dn}}_{s}/d\,\mathrm{ln}\,k$ and ${\beta }_{s}\equiv d{\alpha }_{s}/d\,\mathrm{ln}\,k$, therefore provide a fundamental test of the physics of inflation. In this work, we review the feasibility of measuring the runnings when information from upcoming large-volume galaxy surveys is used to supplement the information provided by a cosmic microwave background (CMB)-S4 experiment, particularly focusing on the effect of including high-k, nonlinear scales. Since these measurements will be sensitive to modeling uncertainties for the nonlinear power spectrum, we examine how three different ways of parameterizing those systematics—introducing zero, two, or several hundred nuisance parameters—affect constraints and protect against parameter biases. Considering statistical errors alone, we find that including strongly nonlinear scales can substantially tighten constraints. However, these constraints weaken to levels not much better than those from a CMB-S4 experiment alone when we limit our analysis to scales where estimates are not strongly affected by systematic biases. Given these considerations, near-future large-scale structure (LSS) surveys are unlikely to add much information to the CMB-S4 measurement of the first running α s . There is more potential for improvement for the second running, β s , for which LSS information will allow constraints to be improved by a factor of 3–4 relative to using the CMB alone. Though these limitations are still above the value predicted by slow-roll inflation, they do probe regions of parameter space relevant to nonstandard inflationary models with large runnings, for example, those that can generate an appreciable abundance of primordial black holes.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1992

COBE Differential Microwave Radiometers - Preliminary systematic error analysis

The techniques available for the identification and subtraction of sources of dynamic uncertainty from data of the Differential Microwave Radiometer (DMR) instrument aboard COBE are discussed. Preliminary limits on the magnitude in the DMR 1 yr maps are presented. Residual uncertainties in the best DMR sky maps, after correcting the raw data for systematic effects, are less than 6 micro-K for the pixel rms variation, less than 3 micro-K for the rms quadruple amplitude of a spherical harmonic expansion, and less than 30 micro-(K-squared) for the correlation function.

Kogut, A.↗
NASA NTRS2016

Systematic Error Mitigation for the PIXIE Instrument

The Primordial Ination Explorer (PIXIE) uses a nulling Fourier Transform Spectrometer to measure the absoluteintensity and linear polarization of the cosmic microwave background and diuse astrophysical foregrounds.PIXIE will search for the signature of primordial ination and will characterize distortions from a blackbodyspectrum, both to precision of a few parts per billion. Rigorous control of potential instrumental eects isrequired to take advantage of the raw sensitivity. PIXIE employs a highly symmetric design using multipledierential nulling to reduce the instrumental signature to negligible levels. We discuss the systematic errorbudget and mitigation strategies for the PIXIE mission.

Kogut, Alan↗
DOE OSTI2021

Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies

Abstract A major goal of materials research is the discovery of novel and efficient heterogeneous catalysts for various chemical processes. In such studies, the candidate catalyst material is modeled using tens to thousands of chemical species and elementary reactions. Density Functional Theory (DFT) is widely used to calculate the thermochemistry of these species which might be surface species or gas-phase molecules. The use of an approximate exchange correlation functional in the DFT framework introduces an important source of error in such models. This is especially true in the calculation of gas phase molecules whose thermochemistry is calculated using the same planewave basis set as the rest of the surface mechanism. Unfortunately, the nature and magnitude of these errors is unknown for most practical molecules. Here, we investigate the error in the enthalpy of formation for 1676 gaseous species using two different DFT levels of theory and the ‘ground truth values’ obtained from the NIST database. We featurize molecules using graph theory. We use a regularized algorithm to discover a sparse model of the error and identify important molecular fragments that drive this error. The model is robust to rigorous statistical tests and is used to correct DFT thermochemistry, achieving more than an order of magnitude improvement.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Persistence of systematic errors in the Asian-Australian monsoon precipitation basic states in climate models: a way forward

The annual cycle of the Asian-Australian monsoon (AAM) system can be regarded as the seasonal displacement of the large-scale Intertropical Convergence Zone (ITCZ), which is anchored by the north-south migration of the Indo-Pacific warm pool. In the respective hemispheres, intense solar heating over land during spring and early summer provide the necessary thermodynamic conditions for the occurrence of deep convection off the equator. The rainfall and diabatic heating associated with the AAM is perhaps the most vigorous of all the regional monsoon components in the globe. Yet, skill in monsoon prediction (days to seasons) by dynamical models remains low, partly due to our lack of understanding of the entirety of the monsoon system and our inability to model the interactive processes that govern it. Simulating the monsoon precipitation climatology remains a grand challenge. The multi-model mean (MMM) errors for summertime precipitation relative to GPCP observations have shown little improvement in CMIP5 as compared to CMIP3. For the Asian Summer Monsoon, the MMM monsoon rainfall is weaker over South Asia, the western equatorial Indian Ocean and tropical West Pacific. For the Australian summer monsoon, it is excessive over most of the Maritime Continent, and deficient over northern Australia. Throughout the year, excessive rainfall is simulated over South China Sea – Maritime Continent regions, and CMIP5 models do not capture the annual cycle of the AAM. One implication is that uncertainties in future projections (e.g., IPCC 2013) of AAM mean rainfall may not have reduced from CMIP3 to CMIP5. Solutions from an intermediate model show that diabatic heating (Q) associated with the AAM influences the global circulation. Compared to the reanalysis, many models tend to have maxima at the mid-troposphere but their simulated amplitude is overestimated in the lower troposphere (900-700 hPa) and underestimated from 600-300 hPa, a feature readily apparent in the MMM composite (dashed black line). The lower troposphere peak may be attributed to misrepresentations in shallow convection. Some outliers, such as CSIROMk3- 6-0 and ACCESS1-3, do not show any appreciable vertical structure, and the simulated monsoon over South Asia is virtually absent in these models. TRMM observations indicate that over the monsoon region the contribution from stratiform rainfall is about 40% to the Q intensity. In contrast, most of the CMIP3 models produce too much convective rainfall (95% of the total) and too little stratiform precipitation. Given the persistence of errors, we speculate that errors in the partitioning of total rainfall into convective-stratiform still persist in CMIP5, and may be one of the reasons for underestimation (overestimation) of Q in the layer 600-300 (900-700) hPa. In summary, the rather slow progress in modeling in the last decade or so led us to wonder: Has the scientific community reached a “plateau” in modeling mean monsoon precipitation?

54 ENVIRONMENTAL SCIENCES↗