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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

pKPDB: a protein data bank extension database of p Ka and pI theoretical values

Abstract Summary pKa values of ionizable residues and isoelectric points of proteins provide valuable local and global insights about their structure and function. These properties can be estimated with reasonably good accuracy using Poisson–Boltzmann and Monte Carlo calculations at a considerable computational cost (from some minutes to several hours). pKPDB is a database of over 12 M theoretical pKa values calculated over 120k protein structures deposited in the Protein Data Bank. By providing precomputed pKa and pI values, users can retrieve results instantaneously for their protein(s) of interest while also saving countless hours and resources that would be spent on repeated calculations. Furthermore, there is an ever-growing imbalance between experimental pKa and pI values and the number of resolved structures. This database will complement the experimental and computational data already available and can also provide crucial information regarding buried residues that are under-represented in experimental measurements. Availability and implementation Gzipped csv files containing p Ka and isoelectric point values can be downloaded from https://pypka.org/pKPDB. To query a single PDB code please use the PypKa free server at https://pypka.org. The pKPDB source code can be found at https://github.com/mms-fcul/pKPDB. Supplementary information Supplementary data are available at Bioinformatics online.

Reis, Pedro B. P. S. (ORCID:0000000335636239)↗
DOE OSTI2020

A general mechanism for gel layer formation on borosilicate glass under aqueous corrosion

Mineral and glass dissolution is a scientific topic deeply investigated but incompletely understood and of a great interest for the geochemical and materials science communities. If the interfacial dissolution/reprecipitation mechanism seems to be applicable to most of silicate minerals, the debate remains open concerning glass. Here we studied two model glasses, a ternary borosilicate (CJ1) and the same glass doped with 4.1 mol% of Al2O3 (CJ2). The two glasses were altered at 90°C, pH 9, and in conditions far and close to saturation with respect to amorphous silica, to determine the initial and residual rates. Moreover, a specific experiment was conducted for a short duration with a solution highly enriched with 18O and 29Si isotopes to understand how passivating gels form. SEM, TEM and ToF-SIMS characterization, along with Monte Carlo simulations were used to understand the rate limiting reactions at play and infer the role of Al. We show that Al yields a slower matrix dissolution in dilute conditions. However, it slows down he formation and the maturation of the passivating gel and favors alteration by partial hydrolysis of Si and Al entities followed by in-situ reorganization/relaxation into a porous network. Unexpectedly, CJ1 experienced both interfacial dissolution/reprecipitation and partial hydrolysis followed by in situ reorganization of the silicate network during the course of a single experiment. This study offers a unified concept that can pave the way for the future development of a predictive kinetic model based on a detailed description of bond breaking and bond forming as a function of glass composition and alteration conditions.

Gin, Stephane↗
DOE OSTI2026

Dynamically suppressing cavity dephasing induced by frequency fluctuations of a coupled nonlinear mode

High-coherence superconducting cavities offer a promising platform for quantum information, with long coherence times and negligible intrinsic dephasing. However, cavity control generally relies on nonlinear Josephson elements whose frequency fluctuations are inherited by the cavity as dephasing, potentially limiting control fidelities and eroding the noise bias used in error-correction protocols. Here, we introduce Stark-Assisted Flux-noise Evasion (SAFE), a hardware-efficient protocol that protects the cavity from inherited dephasing using only a weak off-resonant microwave drive applied to the nonlinear element. As a concrete setup, we analyze a 3D superconducting cavity dispersively coupled to a flux-tunable transmon (FTT) subject to $1/f$ flux noise. Analytical predictions are confirmed by Monte Carlo simulations with realistic parameters, which show that SAFE can extend the cavity dephasing time by more than an order of magnitude while keeping residual drive-induced decoherence subdominant.

Lu, Yunwei [Northwestern U.] (ORCID:00000003401756↗
DOE OSTI2024

Activation estimates of the RHIC beam dump

In anticipation of the expiration of the RHIC ASE in December 2025 and the need to demonstrate compliance with nuclear facility rule (10CFR830), this study quantifies the radionuclide inventory and respective activity at the beam dumps by simulating a period of five years of operation using conservative assumptions. Simulations were performed with the Monte Carlo particle transport and interaction code FLUKA and its dosimetry results were compared with measured dose rate data, showing good agreement. The beam dump was deemed to constitute the main hotspot of residual radiation and also representative of a worst case scenario in terms of induced activation. The activation levels calculated indicate that the RHIC tunnel will be well below the thresholds of a DOE’s category-3 nuclear facility classification.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Understanding the depletion of electrons in dusty plasmas at atmospheric pressure

The nucleation and growth of NPs in the gas phase using atmospheric-pressure plasma systems is an important approach to synthesizing novel dimensionally-controlled materials. In this paper, we investigated the effect of the NPs on a typical type of continuous-flow, substrate-free plasma at atmospheric pressure to understand their potential contribution to electron density changes. A tandem plasma system was set up consisting of one plasma reactor that produced carbonaceous NPs from mixtures of argon and hexane, and another identical plasma reactor where the as-grown particles were injected and non-intrusive electrical and optical measurements were performed. The electron densities obtained from conductivity measurements and a plasma fluid model were found to decrease in the presence of NPs. However, control experiments revealed that the main source of the electron depletion was residual vapor or reaction byproducts in the form of molecular species or nanoclusters and not the particles themselves. These results were validated by constant number Monte Carlo simulations which showed that at the experimentally-measured conditions, the NPs were not of sufficiently high enough concentration to reduce the electron density; however, if molecules or clusters are ionizable, they remain in sufficient concentration to deplete electron densities. Our study shows that at atmospheric pressure, because of their typically larger electron density values, particle-producing plasmas are distinct from those at low pressure, and nanoparticle formation does not have the same impact while molecular-scale species may be a more important consideration.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2005

Simulation Analysis of Computer-Controlled pressurization for Mixture Ratio Control

A procedural code (C++) simulation was developed to investigate potentials for mixture ratio control of pressure-fed spacecraft rocket propulsion systems by measuring propellant flows, tank liquid quantities, or both, and using feedback from these measurements to adjust propellant tank pressures to set the correct operating mixture ratio for minimum propellant residuals. The pressurization system eliminated mechanical regulators in favor of a computer-controlled, servo- driven throttling valve. We found that a quasi-steady state simulation (pressure and flow transients in the pressurization systems resulting from changes in flow control valve position are ignored) is adequate for this purpose. Monte-Carlo methods are used to obtain simulated statistics on propellant depletion. Mixture ratio control algorithms based on proportional-integral-differential (PID) controller methods were developed. These algorithms actually set target tank pressures; the tank pressures are controlled by another PID controller. Simulation indicates this approach can provide reductions in residual propellants.

Alexander, Leslie A.↗
NASA NTRS1997

Neutron Induced Backgrounds In the MIXE X-Ray Detector at Balloon Altitudes

The MIXE detector developed at NASA/MSFC is designed for x-ray astronomy and consists of a multiwire proportional counter sensitive to photons less than 150 keV. The detector has been flown on several balloon flights with higher than expected background levels observed. Previous predictions of the detector background due to atmospheric gamma-ray and cosmic diffuse sources were much less (factor of 3) than flight background measurements. The work reported here was undertaken to determine if the additional contribution from gamma-rays generated by albedo and cosmic-ray induced neutrons in the detector and payload assembly could account for the background levels observed. Monte Carlo nuclear interaction and radiation transport simulations were made for the ambient cosmic-ray environment corresponding to a previous MEE balloon flight at 3 g/cm(exp 2) residual atmosphere and 42 N geomagnetic latitude. The omnidirectional albedo neutron spectrum and the GCR proton spectrum which were used as input to the calculations are shown. For the albedo angular distribution, the predicted up/down flux ratio of 2.5 was used together with the angular dependence measured by Preszler, et al.

Armstrong, T. W.↗
NASA NTRS2012

The Fermi Large Area Telescope on Orbit: Event Classification, Instrument Response Functions, and Calibration

The Fermi Large Area Telescope (Fermi-LAT, hereafter LAT), the primary instrument on the Fermi Gamma-ray Space Telescope (Fermi) mission, is an imaging, wide field-of-view, high-energy -ray telescope, covering the energy range from 20 MeV to more than 300 GeV. During the first years of the mission the LAT team has gained considerable insight into the in-flight performance of the instrument. Accordingly, we have updated the analysis used to reduce LAT data for public release as well as the Instrument Response Functions (IRFs), the description of the instrument performance provided for data analysis. In this paper we describe the effects that motivated these updates. Furthermore, we discuss how we originally derived IRFs from Monte Carlo simulations and later corrected those IRFs for discrepancies observed between flight and simulated data. We also give details of the validations performed using flight data and quantify the residual uncertainties in the IRFs. Finally, we describe techniques the LAT team has developed to propagate those uncertainties into estimates of the systematic errors on common measurements such as fluxes and spectra of astrophysical sources.

Ackermann, M.↗
DOE OSTI2020

Many-body factorization and position–momentum equivalence of nuclear short-range correlations

While mean-field approximations, such as the nuclear shell model, provide a good description of many bulk nuclear properties, they fail to capture the important effects of nucleon–nucleon correlations such as the short-distance and high-momentum components of the nuclear many-body wave function1. Here, we study these components using the effective pair-based generalized contact formalism and ab initio quantum Monte Carlo calculations of nuclei from deuteron to 40 Ca. We observe a universal factorization of the many-body nuclear wave function at short distance into a strongly interacting pair and a weakly interacting residual system. The residual system distribution is consistent with that of an uncorrelated system, showing that short-distance correlation effects are predominantly embedded in two-body correlations. Spin- and isospin-dependent ‘nuclear contact terms’ are extracted in both coordinate and momentum space for different realistic nuclear potentials. The contact coefficient ratio between two different nuclei shows very little dependence on the nuclear interaction model. These findings thus allow extending the application of mean-field approximations to short-range correlated pair formation by showing that the relative abundance of short-range pairs in the nucleus is a long-range (that is, mean field) quantity that is insensitive to the short-distance nature of the nuclear force.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Studying the effects of overlapping objects in dark energy

Observing the clustering of galaxies allows us to calculate cosmological parameters necessary for understanding dark energy. However, as the density of observed objects increases, the probability of these objects blending likewise increases, causing multiple galaxies to be observed as one. This affects the inferred values of parameters such as the galaxy bias (b) and the matter energy density (ΩM). To see whether the bias from incorrectly inferring the galaxy count is significant, we compare the correlation functions in simulated data for “true” and “observed” data sets with one-to-one and multiple-to-one correspondences, respectively. For each data set, we create two correlation functions: one “measured” function directly relying on the galaxies’ positions using the TreeCorr python library, and one “model” derived mathematically from the galaxies’ power spectrum using the Cosmological Core Library (CCL). By minimizing the residual between these two functions, we compute the ideal values for b and ΩM across the various possible redshifts that position the galaxies in three dimensional space. This minimization is done with an Markov chain Monte Carlo (MCMC) estimate that finds one value of ΩM and ten values for b corresponding to the ten redshift bins ranging from z = 0.2 to z = 1.2. We find that neither b nor ΩM is particularly affected by inclusion of blended galaxies. Though there is room for improvement, the data suggests that the fluctuations we found are a result of noise or limitations on the modeling rather than blending explicitly.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Activation Analysis in Preparation for a Tungsten Irradiation Experiment at LANSCE

To organize the safe handling of activated material, knowing the residual dose rates is crucial. Here, in this work, we present the pre-experiment activation analysis for an experiment in which tungsten blocks are irradiated by 800-MeV protons. In this analysis, we use the Monte Carlo N-Particle (MCNP) code for radiation transport, Attila4MC for unstructured mesh generation, and Activation in Accelerator Radiation Environments (AARE), including CINDER2008, for activation analysis. If the tungsten blocks must be removed within a day after the experiment, then exposure to personnel entering the room must be reduced. One exposure-reduction strategy is to add carbon steel shielding around the tungsten blocks, efficiently reducing the dose from the activated tungsten. However, the shielding becomes activated itself during irradiation: 56Mn is the dominant contributor for short decay times. The actual schedule at the time of the experiment allowed sufficient cool-off time for the tungsten in the room so that additional shielding was not necessary. A less rigorous comparison of the calculated values with the post-experiment measurements showed reasonable agreement.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1975

Monte Carlo treatment of Lyman-alpha. II - Radiation in a spherical atmosphere

Intensity and state of polarization of solar L-alpha photons as they diffuse through an inhomogeneous, spherically symmetric, isothermal geocorona are theoretically determined. The fine structure of L-alpha and Doppler redistribution of frequencies are taken into account. The calculation use the Monte Carlo technique involving Stokes vectors. Comparison of the results with OGO-4 and OSO-4 observed intensities at an altitude of 650 km shows good agreement. Calculations of the polarization versus solar zenith angle show a residual polarization at large zenith angles which is mainly due to multiply scattered photons.

Modali, S. B.↗
NASA NTRS1989

Minimum length Pb/SCIN detector for efficient cosmic ray identification

A study was made of the performance of a minimal length cosmic ray shower detector that would be light enough for space flight and would provide efficient identification of positions and protons. Cosmic ray positions are mainly produced in the decay chain of: Pion yields Muon yields Positron and they provide a measure of the matter density traversed by primary protons. Present positron flux measurements are consistent with the Leaky Box and Halo models for sources of cosmic rays. Abundant protons in the space environment are a significant source of background that would wash out the positron signal. Protons and positrons produced very distictive showers of particles when they enter matter; many studies have been published on their behavior on large calorimeter detectors. The challenge is to determine the minimal material necessary (minimal calorimeter depth) for positive particles identification. The primary instrument for the investigation is the Monte Carlo code GEANT, a library of programs from CERN that can be used to model experimental geometry, detector responses and particle interaction processes. The use of the Monte Carlo approach is crucial since statistical fluctuations in shower shape are significant. Studies conducted during the 1988 summer program showed that straightforward approaches to the problem achieved 85 to 90 percent correct identification, but left a residue of 10 to 15 percent misidentified particles. This percentage improved to a few percent when multiple shower-cut criteria were applied to the data. This summer, the same study was extended to employ several physical and statistical methods of identifying response of the calorimeter and the efficiency of the optimal shower cuts to off-normal incidence particle was determined.

Snyder, H. David↗
DOE OSTI2023

A Monte-Carlo Method for Evaluating the Economic Performance of Plastics Recycling Systems Using Historical Pricing

The management of plastic waste is a considerable emerging global concern. Conventional plastics recycling rates range from 5–10% in the US, which results in considerable material being sent to landfill. New sorting technologies using artificial intelligence have the potential to dramatically increase the ability of waste management companies to sort out valuable fractions of plastic waste and create high-purity streams for secondary markets. However, several fractions of the plastics recycling stream, i.e., low-density polyethylene, polypropylene, and polystyrene, do not have well-developed markets. These materials may be sent to pyrolysis facilities for thermal recycling, but the economics of the pyrolysis industry are currently uncertain. This work aims to identify the breakeven price of the plastic fractions that would be sent to pyrolysis in order to determine the economic viability of the sorting facility. The work will use Monte Carlo analysis to evaluate several scenarios and understand how compositional variation, price variability, and facility attributes affect the breakeven price. Here, the presorting conditions in Materials Recovery Facilities strongly affects the profitability of the sorting facility. High residual high density polyethylene (HDPE) and polyethylene terephthalate (PET) content in presorted bales are important revenue drivers for the facility, even in presorted 3-7 bales. Key variables that lead to profitability include a high sale price of polyethylene terephthalate, a high sale price of high-density polyethylene, and if polypropylene can be sold to recycling markets (as opposed to pyrolysis facilities).

Plastics↗
DOE OSTI2022

SPARC: Structural properties associated with residue constraints

SPARC facilitates the generation of plausible hypotheses regarding underlying biochemical mechanisms by structurally characterizing protein sequence constraints. Such constraints appear as residues co-conserved in functionally related subgroups, as subtle pairwise correlations (i.e., direct couplings), and as correlations among these sequence features or with structural features. SPARC performs three types of analyses. First, based on pairwise sequence correlations, it estimates the biological relevance of alternative conformations and of homomeric contacts, as illustrated here for death domains. Second, it estimates the statistical significance of the correspondence between directly coupled residue pairs and interactions at heterodimeric interfaces. Third, given molecular dynamics simulated structures, it characterizes interactions among constrained residues or between such residues and ligands that: (a) are stably maintained during the simulation; (b) undergo correlated formation and/or disruption of interactions with other constrained residues; or (c) switch between alternative interactions. We illustrate this for two homohexameric complexes: the bacterial enhancer binding protein (bEBP) NtrC1, which activates transcription by remodeling RNA polymerase (RNAP) containing σ 54 , and for DnaB helicase, which opens DNA at the bacterial replication fork. Based on the NtrC1 analysis, we hypothesize possible mechanisms for inhibiting ATP hydrolysis until ADP is released from an adjacent subunit and for coupling ATP hydrolysis to restructuring of σ 54 binding loops. Based on the DnaB analysis, we hypothesize that DnaB ‘grabs’ ssDNA by flipping every fourth base and inserting it into cavities between subunits and that flipping of a DnaB-specific glutamine residue triggers ATP hydrolysis.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1974

A Monte Carlo investigation of experimental data requirements for fitting polynomial functions

This report examines the extent to which sample size affects the accuracy of a low order polynomial approximation of an experimentally observed quantity and establishes a trend toward improvement in the accuracy of the approximation as a function of sample size. The task is made possible through a simulated analysis carried out by the Monte Carlo method, in which data are generated by using several transcendental or algebraic functions as models. Contaminated data of varying amounts are fitted to linear quadratic or cubic polynomials, and the behavior of the mean-squared error of the residual variance is determined as a function of sample size. Results indicate that the effect of the size of the sample is significant only for relatively small sample sizes and diminishes drastically for moderate and large amounts of experimental data.

Canavos, G. C.↗
NASA NTRS1974

An empirical analysis of the quantitative effect of data when fitting quadratic and cubic polynomials

A study is made of the extent to which the size of the sample affects the accuracy of a quadratic or a cubic polynomial approximation of an experimentally observed quantity, and the trend with regard to improvement in the accuracy of the approximation as a function of sample size is established. The task is made possible through a simulated analysis carried out by the Monte Carlo method in which data are simulated by using several transcendental or algebraic functions as models. Contaminated data of varying amounts are fitted to either quadratic or cubic polynomials, and the behavior of the mean-squared error of the residual variance is determined as a function of sample size. Results indicate that the effect of the size of the sample is significant only for relatively small sizes and diminishes drastically for moderate and large amounts of experimental data.

Canavos, G. C.↗
NASA NTRS2003

Characterization of the Crab Pulsar's Timing Noise

We present a power spectral analysis of the Crab pulsar's timing noise, mainly using radio measurements from Jodrell Bank taken over the period 1982-1989, an interval bounded by sparse data sampling and a large glitch. The power spectral analysis is complicated by nonuniform data sampling and the presence of a steep red power spectrum that can distort power spectra measurement by causing severe power 'leakage'. We develop a simple windowing method for computing red noise power spectra of uniformly sampled data sets and test it on Monte Carlo generated sample realizations of red power-law noise. We generalize time-domain methods of generating power-law red noise with even integer spectral indices to the case of noninteger spectral indices. The Jodrell Bank pulse phase residuals are dense and smooth enough that an interpolation onto a uniform time series is possible. A windowed power spectrum is computed revealing a periodic or nearly periodic component with a period of 568 +/- 10 days and a l/f(exp 3) power-law noise component in pulse phase with a noise strength S(sub infinity)=(1.24 +/- 0.067) x 10(exp 16) cycles(exp 2)/sec(exp 2) over the analysis frequency range f=0.003- 0.1 cycles/day. This result deviates from past analyses which characterized the pulse phase timing residuals as either l/f(sub 4) power-law noise or a quasiperiodic process. The analysis was checked using the Deeter polynomial method of power spectrum estimation that was developed for the case of nonuniform sampling, but has lower spectral resolution. The timing noise is consistent with a torque noise spectrum rising with analysis frequency as f implying blue torque noise, a result not predicted by current models of pulsar timing noise. If the periodic or nearly periodic component is due to a binary companion, we find a mass function f(M) = (6.8 +/- 2.4) x 10(exp -16) solar mass and a companion mass, M(sub c) is greater than or equal to 3.2 solar mass assuming a Crab pulsar mass of 1.4 solar mass.

Scott, D. M.↗