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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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Radiation Source Localization Using Surrogate Models Constructed from 3-D Monte Carlo Transport Physics Simulations
Recent research has focused on the development of surrogate models for radiation source localization in a simulated urban domain. We employ the Monte Carlo N-Particle (MCNP) code to provide high- delity simulations of radiation transport within an urban domain. The model is constructed to employ a source location (x, y, z) as input and return the estimated count rate for a set of speci ed detector locations. Because MCNP simulations are computationally expensive, we develop e cient and accurate surrogate models of the detector responses. We construct surrogate models using Gaussian processes (GP) and neural networks (NN) that we train and verify using the MCNP simulations. The trained surrogate models provide an e cient framework for Bayesian inference and experimental design. We employ Delayed Rejection Adaptive Metropolis (DRAM), a Markov Chain Monte Carlo (MCMC) algorithm, to infer the location and intensity of an unknown source. The DRAM results yield a posterior probability distribution for the source's location conditioned on the observed detector count rates. The posterior distribution exhibits regions of high and low probability within the simulated environment identifying potential source locations. In this manner, we can quantify the source location to within at least one of these regions of high probability in the considered cases. Employing these methods, we are able to reduce the space of potential source locations by at least 60%.
Accelerating flux balance calculations in genome-scale metabolic models by localizing the application of loopless constraints
Abstract Background Genome-scale metabolic network models and constraint-based modeling techniques have become important tools for analyzing cellular metabolism. Thermodynamically infeasible cycles (TICs) causing unbounded metabolic flux ranges are often encountered. TICs satisfy the mass balance and directionality constraints but violate the second law of thermodynamics. Current practices involve implementing additional constraints to ensure not only optimal but also loopless flux distributions. However, the mixed integer linear programming problems required to solve become computationally intractable for genome-scale metabolic models. Results We aimed to identify the fewest needed constraints sufficient for optimality under the loopless requirement. We found that loopless constraints are required only for the reactions that share elementary flux modes representing TICs with reactions that are part of the objective function. We put forth the concept of localized loopless constraints (LLCs) to enforce this minimal required set of loopless constraints. By combining with a novel procedure for minimal null-space calculation, the computational time for loopless flux variability analysis (ll-FVA) is reduced by a factor of 10–150 compared to the original loopless constraints and by 4–20 times compared to the current fastest method Fast-SNP with the percent improvement increasing with model size. Importantly, LLCs offer a scalable strategy for loopless flux calculations for multi-compartment/multi-organism models of large sizes, for example, shortening the CPU time for ll-FVA from 35 h to less than 2 h for a model with more than104 reactions. Availability and implementation Matlab functions are available in the Supplementary Material or at https://github.com/maranasgroup/lll-FVA Supplementary information Supplementary data are available at Bioinformatics online.
Nonequilibrium theory of tunneling into a localized state in a superconductor
Not Available
Local correlated motions in aqueous solution of sodium chloride
Real-space motions of molecules and ions in an aqueous solution of sodium chloride are studied with high-resolution inelastic x-ray scattering. In this study, we focus on the correlated dynamics of water molecules and salt ions, instead of the instantaneous structure and the rotational and reorientation dynamics that have been studied using scattering techniques and optical spectroscopy, respectively. The real-space analysis in terms of the Van Hove function illustrates the effect of salt ions to slow down the local correlated dynamics of surrounding water in the hydration shells.
Learning local and semi-local density functionals from exact exchange-correlation potentials and energies
Finding accurate exchange-correlation (XC) functionals remains the defining challenge in density functional theory (DFT). Despite 40 years of active development, attaining general purpose chemical accuracy is still elusive with existing functionals. We present a data-driven pathway to learn the XC functional by using the exact density, XC energy, and XC potential. While the exact densities are obtained from accurate configuration interaction (CI), the exact XC energies and XC potentials are obtained via inverse DFT calculations on the CI densities. We demonstrate how simple neural network (NN)–based local density approximation (LDA) and generalized gradient approximation (GGA), trained on just five atoms and two molecules, provide remarkable improvement in total energies and densities. Particularly, the NN-based GGA functional attains similar accuracy as the higher rung SCAN meta-GGA on various thermochemistry datasets. These results underscore the promise of using the XC potential in modeling XC functionals and can pave the way for systematic learning of increasingly accurate XC functionals.
Local Explosion Detection and Infrasound Localization by Reverse Time Migration Using 3-D Finite-Difference Wave Propagation
Infrasound data are routinely used to detect and locate volcanic and other explosions, using both arrays and single sensor networks. However, at local distances (< km) topography often complicates acoustic propagation, resulting in inaccurate acoustic travel times leading to biased source locations when assuming straight-line propagation. Here we present a new method, termed Reverse Time Migration-Finite-Difference Time Domain (RTM-FDTD), that integrates numerical modeling into the standard RTM back-projection process. Travel time information is computed across the entire potential source grid via FDTD modeling to incorporate the effects of topography. The waveforms are then back-projected and stacked at each grid point, with the stack maximum corresponding to the likely source. We apply our method to three volcanoes with different network configurations, source-receiver distances, and topography. At Yasur Volcano, Vanuatu, RTM-FDTD locates explosions within ~20 m of the source and differentiates between multiple vents. RTM-FDTD produces a more accurate location for the two Yasur subcraters than standard RTM and doubles the number of detected events. At Sakurajima Volcano, Japan, RTM-FDTD locates the source within 50 m of the active vent despite notable topographic blocking. The RTM-FDTD location is similar to that from the Time Reversal Mirror method, but is more computationally efficient. Lastly, at Shishaldin Volcano, Alaska, RTM and RTM-FDTD both produce realistic source locations (<50 m) for ground-coupled airwaves recorded on a four-station seismic network. We show that RTM is an effective method to detect and locate infrasonic sources across a variety of scenarios, and by integrating numerical modeling, RTM-FDTD produces more accurate source locations and increases the detection capability.
Remote detection of local temperatures and local partial pressures with crossed-beam spectroscopy
Crossed-beam spectroscopy technique for remote detection of local temperature and partial pressure in turbulent flows
Theory of localized and non-localized adsorption.
Gas adsorption on solids, discussing statistical mechanical theory assuming localized adsorption for first adlayer and nonlocalized mobile layer adsorption on top
The collapse of the local, Spitzer-Haerm formulation and a global-local generalization for heat flow in an inhomogeneous, fully ionized plasma
The breakdown of the classical (CBES) field aligned transport relations for electrons in an inhomogeneous, fully ionized plasma as a mathematical issue of radius of convergence is addressed, the finite Knudsen number conditions when CBES results are accurate is presented and a global-local (GL) way to describe the results of Coulomb physics moderated conduction that is more nearly appropriate for astrophysical plasmas are defined. This paper shows the relationship to and points of departure of the present work from the CBES approach. The CBES heat law in current use is shown to be an especially restrictive special case of the new, more general GL result. A preliminary evaluation of the dimensionless heat function, using analytic formulas, shows that the dimensionless heat function profiles versus density of the type necessary for a conduction supported high speed solar wind appear possible.
Low-Speed Performance Enhancement using Localized Active Flow Control: Simulations, Scaling and Design of Localized Active Flow Control on the Common Research Model (4/4)
This report is dedicated to the application of localized AFC on the NASA CRM-HL wind tunnel model, with focus on the aileron application discussed in the CFD study (final report document #2). The experience developed for the Reference Aircraft guided the implementation on the CRM model. CFD evaluations are performed on a representative high-lift configuration, for a set of aileron deflections, and at relevant flow conditions. Alternative flow control actuator layouts are proposed and design consideration for practical integration into the existing CRM-HL model are set forth. The CFD simulations indicate that the aerodynamic performance improvements due to AFC obtained for the CRM-HL are consistent with those achieved for the Reference Aircraft. The observed changes in L/D are smaller than for the Reference Aircraft because the CRM has a higher leading edge sweep angle and a different relative aileron size. Conceptual design studies confirmed that the integration of an AFC equipped aileron into the existing wind tunnel model is feasible.
Local, Regional, and Global Trade-Offs of Hydropower Relicensing Decisions An Analysis of Electric Generation, Revenue, Electricity Market, Greenhouse Gas Emissions, and Local Environmental Impacts
Large hydropower systems incur various impacts on society and the environment, but the manner in which these systems are operated can determine the severity of these impacts. The federal hydropower relicensing process – which occurs only once every 30-50 years – examines a number of potential impacts, but disregards others. This paper identifies some of the local, regional, and global trade-offs that should be examined more explicitly in relicensing proceedings. These include higher-resolution analyses of impacts on generation and revenue (including ancillary services) and the potential greenhouse gas impacts of different hydropower operating regimes. Any reduction of low-carbon generation may result in global environmental and social harms if it is replaced by fossil fuel generation. Although rarely quantified in the hydropower relicensing process, this is an important value in understanding the range of costs and benefits of different operating proposals. Using a case study of the Yuba River Development Project, this study finds that an environmentally protective operating regime reduces electric generation by 6.1% but increases ancillary services provision by 1.9% on average. The reduced hydropower generation is replaced by natural gas generation, resulting in an increase in CO2 emissions with a global social cost of about $1 million annually.
Local composition activity coefficient model for mixed-gas adsorption equilibria
Taking into consideration the adsorbate–adsorbent interactions, a novel activity coefficient model is derived from the non-random two-liquid theory for mixed-gas adsorption equilibria. In contrast with the conventional activity coefficient models developed for bulk liquids, the new model correctly predicts negative deviations from ideality for adsorbed phase mixtures including azeotropic behavior exhibited by selected gas-adsorbent systems. Here, the requiring a single binary interaction parameter per adsorbate–adsorbate pair, the model successfully correlates wide varieties of binary adsorption isotherm data and it should be a powerful engineering thermodynamic tool in correlating and predicting mixed-gas adsorption equilibria.
Chemical complexity induced local structural distortion in NiCoFeMnCr high-entropy alloy
Not Available
Linking Interfacial Step Structure and Chemistry with Locally Enhanced Radiation-Induced Amorphization at Oxide Heterointerfaces
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Emergent Properties in Locally Ordered Molecular Materials
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