Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Randomized methods”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Using the Monte Carlo Method to Evaluate the Reliability of Screening Multifamily Housing for Radon

When screening for radon in a multifamily housing complex using a fixed sample density (e.g., testing 1 in 10 (10%) or 1 in 4 units (25%)), the statistical confidence is dependent upon the assumed elevated radon frequency. For example, testing 25% of units in a complex estimated to have eight units with elevated radon levels will provide 90% confidence. However, if it is assumed that, in the same complex, there are only three units with elevated radon levels, the confidence drops to around 58% for the same sample density. Furthermore, in the previous example, if elevated radon levels are not found during the screening, all that can be stated is that the screening provides 90% confidence that there are no more than seven units in the complex with elevated radon levels. To more fully illustrate this uncertainty, ten separate multifamily housing radon data sets with 1 to 10 units with radon levels ≥4 pCi/L (Table 1) were selected for analysis using the Monte Carlo statistical method. Unlike other mathematically based statistical approaches, the Monte Carlo statistical method relies on repeated analysis of randomly selected data. from a 100% sampled complex at various sample densities. Success for each simulation is defined as finding at least one unit with elevated radon levels. In this statistical method, confidence in the overarching conclusion can be greatly enhanced by repeating the simulated screening hundreds or even thousands of times. For this study, each of the ten data sets was simulated 1,000 times. For each simulation, the data set was randomized three times before the fixed percentage of data was selected.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2025

Embedded random phase approximation for magnetic systems: H 2 dissociative adsorption on Fe(110)

The random phase approximation (RPA), a method for treating electron correlation, has been shown to be superior to standard density functional theory (DFT) approximations in numerous cases. However, the RPA’s computational cost is substantially higher than that of DFT, particularly restricting its application to extended surfaces. The recently introduced embedded RPA (emb-RPA) approach [Wei et al., J. Chem. Phys. 159(19), 194108 (2023)] reduces this computational cost by approximately two orders of magnitude. While previous applications of emb-RPA focused on non-spin-polarized systems, here we extend the approach to ferromagnetic ones. Unlike other embedded correlated wavefunction methods, such as embedded complete active space self-consistent field theory, emb-RPA is advantageous for spin-polarized systems because the RPA is compatible with unrestricted DFT solutions, which are eigenfunctions of the spin angular momentum operator S z but not the total spin-squared operator S 2 . By applying emb-RPA with specific magnetization constraints, we achieved a speedup of two to three orders of magnitude (one order when accounting for the one-time embedding potential optimization cost) with only small errors (∼50 meV) compared to full periodic RPA. Moreover, emb-RPA significantly reduces the over-binding errors of DFT approximations. In conclusion, we anticipate that the acceleration enabled by the spin-polarized emb-RPA approach will broaden the applicability of RPA to magnetic materials.

Density functional theory↗
NASA NTRS2018

Integrating Cloud-Based Workflows in Continental-Scale Cropland Extent Classification

Accurate information on cropland spatial distribution is required for global-scale assessments and agricultural land use policies. Cloud computing platforms such as Google Earth Engine (GEE) provide unprecedented opportunities for large-scale classifications of Landsat data. We developed a novel method to fuse pixel-based random forest classification of continental-scale Landsat data on GEE and an object-based segmentation approach known as recursive hierarchical segmentation (RHSeg). Using our fusion method, we produced a continental-scale cropland extent map for North America at 30m spatial resolution for the nominal year 2010. The total cropland area for North America was estimated at 275.18 million hectares (Mha). The overall accuracies of the map are>90% across the continent. This map also compares well with the United States Department of Agriculture (USDA) cropland data layer (CDL), Agriculture and Agri-food Canada (AAFC) annual crop inventory (ACI), and the Mexican government agency Servicio de Informacion Agroalimentaria y Pesquera (SIAP)'s agricultural boundaries. Furthermore, our map compared well with sub-country statistics including state-wise and county-wise cropland statistics in regression models resulting in R2 > 0.84. This key contribution paves the way for more detailed products such as crop intensity, crop type, and crop irrigation, and provides a method for creating high-resolution cropland extent maps for other countries where spatial information about croplands are not as prevalent.

Massey, Richard↗
NASA NTRS2018

Satellite and In Situ Observations for Advancing Global Earth Surface Modelling: A Review

In this paper we review the use of satellite-based remote sensing in combination with in situ data to inform Earth surface modelling. This involves verification and optimization methods that can handle both random and systematic errors and result in effective model improvement for both surface monitoring and prediction applications. The reasons for diverse remote sensing data and products include (i) their complementary areal and temporal coverage, (ii) their diverse and covariant information content, and (iii) their ability to complement in situ observations, which are often sparse and only locally representative. To improve our understanding of the complex behavior of the Earth system at the surface and sub-surface, we need large volumes of data from high-resolution modelling and remote sensing, since the Earth surface exhibits a high degree of heterogeneity and discontinuities in space and time. The spatial and temporal variability of the biosphere, hydrosphere, cryosphere and anthroposphere calls for an increased use of Earth observation (EO) data attaining volumes previously considered prohibitive. We review data availability and discuss recent examples where satellite remote sensing is used to infer observable surface quantities directly or indirectly, with particular emphasis on key parameters necessary for weather and climate prediction. Coordinated high-resolution remote-sensing and modelling/assimilation capabilities for the Earth surface are required to support an international application-focused effort.

Earth observations↗
DOE OSTI2022

Simple and statistically sound recommendations for analysing physical theories

Physical theories that depend on many parameters or are tested against data from many different experiments pose unique challenges to statistical inference. Many models in particle physics, astrophysics and cosmology fall into one or both of these categories. These issues are often sidestepped with statistically unsound ad hoc methods, involving intersection of parameter intervals estimated by multiple experiments, and random or grid sampling of model parameters. Whilst these methods are easy to apply, they exhibit pathologies even in low-dimensional parameter spaces, and quickly become problematic to use and interpret in higher dimensions. In this article we give clear guidance for going beyond these procedures, suggesting where possible simple methods for performing statistically sound inference, and recommendations of readily-available software tools and standards that can assist in doing so. Our aim is to provide any physicists lacking comprehensive statistical training with recommendations for reaching correct scientific conclusions, with only a modest increase in analysis burden. Furthermore, our examples can be reproduced with the code publicly available at Zenodo.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2004

A Short Note on the Derivation of the Atmospheric Transfer Function for a Communications Channel and its Connection to Associated Propagation Parameters

The systems engineering description of a wideband communications channel is provided which is based upon the fundamental propagation aspects of the problem. In particular, the well known time variant description of a channel is formulated from the basic multiple scattering processes that occur in a random propagation medium. Such a connection is required if optimal processing methods are to be applied to mitigate the deleterious random fading and multipathing of the channel. An example is given which demonstrates how the effective bandwidth of the channel is diminished due to atmospheric propagation impairments.

Manning, Robert M.↗
NASA NTRS1987

Numerical methods for one-dimensional reaction-diffusion equations arising in combustion theory

A review of numerical methods for one-dimensional reaction-diffusion equations arising in combustion theory is presented. The methods reviewed include explicit, implicit, quasi-linearization, time linearization, operator-splitting, random walk and finite-element techniques and methods of lines. Adaptive and nonadaptive procedures are also reviewed. These techniques are applied first to solve two model problems which have exact traveling wave solutions with which the numerical results can be compared. This comparison is performed in terms of both the wave profile and computed wave speed. It is shown that the computed wave speed is not a good indicator of the accuracy of a particular method. A fourth-order time-linearized, Hermitian compact operator technique is found to be the most accurate method for a variety of time and space sizes.

Ramos, J. I.↗
DOE OSTI2021

Safety and effectiveness of a non-electric infant warmer for hypothermia in Rwanda: A cluster-randomized stepped-wedge trial

Background: Neonatal hypothermia is a common source of morbidity and mortality in low resource settings. We developed the Dream Warmer, a low cost, re-usable non-electric infant warmer to prevent and treat hypothermia. Methods: We conducted a cluster-randomized stepped-wedge trial. The primary aim was to assess the effect on overall euthermia rates of introducing the warmer compared to standard of care in rural Rwandan hospitals. The secondary aims were to assess effects of warmer introduction on mortality, as well as the safety and feasibility of the warmer. Ten district hospitals participated in the study from November 19th 2019 to July 15th 2020. Patients were eligible to use the warmer if they were 1) hypothermic (temp < 36·5 °C) or 2) or at risk of hypothermia (weight < 2·5 kg or estimated post menstrual age < 35 weeks) when Kangaroo Mother Care was not available. An encounter was defined as the data from an individual infant on a single day. Trial of a Non Electric Infant Warmer for Prevention and Treatment of Hypothermia in Rwanda [NCT03890211]. Findings: Over the study period, 3179 patients were enrolled across the ten neonatal wards, yielding 12,748 encounters; 464 unique infants used the warmer 892 times, 79% eligible due to hypothermia. Because of limited study nurse resources, the warmer was used in only 18% of eligible encounters. Despite this low rate of warmer use, the rate of euthermia rose from 51% (95% CI 50–52%) of encounters pre-intervention to 67% (66–68%) post-intervention; p < 0·0001. Among the encounters in which the warmer was used, only 11% (9–13%) remained hypothermic. While mortality rates pre- and post-intervention did not change, mortality rate among those who used the warmer was significantly lower than among those who did not (0·9% vs 2·8%, p = 0·01). Use of the warmer did not affect hyperthermia rates. There were no safety concerns or instances of incorrect warmer use. Interpretation: Introduction of the warmer increased rates of euthermia with no associated safety concerns.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

TURBOMOLE is a collaborative, multi-national software development project aiming to provide highly efficient and stable computational tools for quantum chemical simulations of molecules, clusters, periodic systems, and solutions. The TURBOMOLE software suite is optimized for widely available, inexpensive, and resource-efficient hardware such as multi-core workstations and small computer clusters. TURBOMOLE specializes in electronic structure methods with outstanding accuracy–cost ratio, such as density functional theory including local hybrids and the random phase approximation (RPA), GW-Bethe–Salpeter methods, second-order Møller–Plesset theory, and explicitly correlated coupled-cluster methods. TURBOMOLE is based on Gaussian basis sets and has been pivotal for the development of many fast and low-scaling algorithms in the past three decades, such as integral-direct methods, fast multipole methods, the resolution-of-the-identity approximation, imaginary frequency integration, Laplace transform, and pair natural orbital methods. This review focuses on recent additions to TURBOMOLE’s functionality, including excited-state methods, RPA and Green’s function methods, relativistic approaches, high-order molecular properties, solvation effects, and periodic systems. A variety of illustrative applications along with accuracy and timing data are discussed. Moreover, available interfaces to users as well as other software are summarized. TURBOMOLE’s current licensing, distribution, and support model are discussed, and an overview of TURBOMOLE’s development workflow is provided. Challenges such as communication and outreach, software infrastructure, and funding are highlighted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

Buckling of stiffened shells with random initial imperfections, thickness and boundary conditions

The paper proposes a method to predict the buckling load of stiffened, composite shells reliably, where besides the randomness of the initial geometric imperfections also a random variation of the wall thickness and the uncertainty of the precise edge conditions is included in the analysis. The introduction of the variability in the thickness from shell to shell, in an ensemble of nominally identical shells, produced by the same manufacturing procedure is motivated by the growing realization of the importance of thickness variations by composite shells. The probabilistic treatment of the boundary conditions is dictated by the fact that 'true', deterministically specified boundary conditions are unlikely to be realizable in practice.

Elishakoff, I.↗
NASA NTRS1980

Feasibility of quasi-random band model in evaluating atmospheric radiance

The use of the quasi-random band model in evaluating upwelling atmospheric radiation is investigated. The spectral transmittance and total band adsorptance are evaluated for selected molecular bands by using the line by line model, quasi-random band model, exponential sum fit method, and empirical correlations, and these are compared with the available experimental results. The atmospheric transmittance and upwelling radiance were calculated by using the line by line and quasi random band models and were compared with the results of an existing program called LOWTRAN. The results obtained by the exponential sum fit and empirical relations were not in good agreement with experimental results and their use cannot be justified for atmospheric studies. The line by line model was found to be the best model for atmospheric applications, but it is not practical because of high computational costs. The results of the quasi random band model compare well with the line by line and experimental results. The use of the quasi random band model is recommended for evaluation of the atmospheric radiation.

Tiwari, S. N.↗
NASA NTRS1991

Probabilistic fracture finite elements

The Probabilistic Fracture Mechanics (PFM) is a promising method for estimating the fatigue life and inspection cycles for mechanical and structural components. The Probability Finite Element Method (PFEM), which is based on second moment analysis, has proved to be a promising, practical approach to handle problems with uncertainties. As the PFEM provides a powerful computational tool to determine first and second moment of random parameters, the second moment reliability method can be easily combined with PFEM to obtain measures of the reliability of the structural system. The method is also being applied to fatigue crack growth. Uncertainties in the material properties of advanced materials such as polycrystalline alloys, ceramics, and composites are commonly observed from experimental tests. This is mainly attributed to intrinsic microcracks, which are randomly distributed as a result of the applied load and the residual stress.

Liu, W. K.↗
DOE OSTI2024

Machine learning in materials research: Developments over the last decade and challenges for the future

The number of studies that apply machine learning (ML) to materials science has been growing at a rate of approximately 1.67 times per year over the past decade. In this review, I examine this growth in various contexts. First, I present an analysis of the most commonly used tools (software, databases, materials science methods, and ML methods) used within papers that apply ML to materials science. The analysis demonstrates that despite the growth of deep learning techniques, the use of classical machine learning is still dominant as a whole. It also demonstrates how new research can effectively build upon past research, particular in the domain of ML models trained on density functional theory calculation data. Next, I present the progression of best scores as a function of time on the matbench materials science benchmark for formation enthalpy prediction. In particular, a dramatic improvement of 7 times reduction in error is obtained when progressing from feature-based methods that use conventional ML (random forest, support vector regression, etc.) to the use of graph neural network techniques. Finally, I provide views on future challenges and opportunities, focusing on data size and complexity, extrapolation, interpretation, access, and relevance.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Factors influencing mode choice of adults with travel-limiting disability

Introduction: Despite the plethora of research devoted to analyzing the impact of disability on travel behavior, not enough studies have investigated the varying impact of social and environmental factors on the mode choice of people with disabilities that restrict their ability to use transportation modes efficiently. This research gap can be addressed by investigating the factors influencing the mode choice behavior of people with travel-limiting disabilities, which can inform the development of accessible and sustainable transportation systems. Additionally, such studies can provide insights into the social and economic barriers faced by this population group, which can help policymakers to promote social inclusion and equity. Method: This study utilized a Random Parameters Logit model to identify the individual, trip, and environmental factors that influence mode selection among people with travel-limiting disabilities. Here, using the 2017 National Household Travel Survey data for New York State, which included information on respondents with travel-limiting disabilities, the analysis focused on a sample of 8,016 people. In addition, climate data from the National Oceanic and Atmospheric Administration were integrated as additional explanatory variables in the modeling process. Results: The results revealed that people with disabilities may be inclined to travel longer distances walking in the absence of suitable accommodation facilities for other transportation modes. Furthermore, people were less inclined to walk during summer and winter, indicating a need to consider weather conditions as a significant determinant of mode choice. Moreover, low-income people with disabilities were more likely to rely on public transport or walking. Conclusion: Based on this study’s findings, transportation agencies could design infrastructure and plan for future expansions that is more inclusive and accessible, thus catering to the mobility needs of people with travel-limiting disabilities.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2020

Modeling Nanoconfinement Effects Using Active Learning

Predicting the spatial configuration of gas in nanopores of is relevant in applications such as fluid flow forecasting and hydrocarbon reserves estimation. For example, shale reservoirs have suffered from computationally intractable multiscale problems, since fluid properties such as viscosity, density, and adsorption must be calculated by using expensive molecular dynamics (MD) simulations within each nanopore, whereas flow through these connected nanopores must be simulated at the micrometer scale. We utilize machine learning techniques to quickly and accurately model nanoscale confinement effects as an important step toward bridging the nano and micro scales. Our workflow is based on building and training physics-based deep-neural-networks models by learning from a database of MD calculations. The model accounts for the adsorption phenomenon by predicting the statistical distribution of gas inside nanopores. Because large databases of MD calculations are expensive to create, we investigate active learning (AL) as a data set construction strategy. In this workflow, new data are selected based on the model uncertainty via the query-by-committee approach. We show that our workflow obtains accurate models that generalize to real scanning electron microscopy geometries with 1/10th of the number of MD calculations required vs random data set generation. Our method enables the possibility of modeling nanoconfinement effects at the mesoscale, where complex connected sets of nanopores affect flow.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Functionalized Graphene via a One-Pot Reaction Enabling Exact Pore Sizes, Modifiable Pore Functionalization, and Precision Doping

Functionalizing graphene with exact pore size, specific functional groups, and precision doping poses many significant challenges. Current methods lack precision and produce random pore sizes, sites of attachment, and amounts of dopant, leading to compromised structural integrity and affecting graphene’s applications. In this work, we report a strategy for the synthesis of functionalized graphitic materials with modifiable nanometer-sized pores via a Pictet–Spengler polymerization reaction. This one-pot, four-step synthesis uses concepts based on covalent organic frameworks (COFs) synthesis to produce crystalline two-dimensional materials that were confirmed by PXRD, TEM measurements, and DFT studies. These new materials are structurally analogous to doped graphene and graphene oxide (GO) but, unlike GO, maintain their semiconductive properties when fully functionalized.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

A Consistent Representation of Cloud Overlap and Cloud Subgrid Vertical Heterogeneity

Many global climate models underestimate the cloud cover and overestimate the cloud albedo, especially for low-level clouds. We determine how a correct representation of the vertical structure of clouds can fix part of this bias. We use the 1D McICA framework and focus on low-level clouds. Using Large Eddy Simulations results as reference, we propose a method based on exponential-random overlap that represents the cloud overlap between layers and the subgrid cloud properties over several vertical scales, with a single value of the overlap parameter. Starting from a coarse vertical grid, representative of atmospheric models, this algorithm is used to generate the vertical profile of the cloud fraction with a finer vertical resolution, or to generate it on the coarse grid but with subgrid heterogeneity and cloud overlap that ensures a correct cloud cover. Doing so we find decorrelation lengths are dependent on the vertical resolution, except if the vertical subgrid heterogeneity and interlayer overlap are taken into account coherently. We confirm that the frequently used maximum-random overlap leads to a significant error by underestimating the low-level cloud cover with a relative error of about 50%, that can lead to an error of SW cloud albedo as big as 70%. Not taking into account the subgrid vertical heterogeneity of clouds can cause a relative error of 20% in brightness, assuming the cloud cover is correct.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Marker-free carotenoid-enriched rice generated through targeted gene insertion using CRISPR-Cas9

Targeted insertion of transgenes at pre-determined plant genomic safe harbors provides a desirable alternative to insertions at random sites achieved through conventional methods. Most existing cases of targeted gene insertion in plants have either relied on the presence of a selectable marker gene in the insertion cassette or occurred at low frequency with relatively small DNA fragments (<1.8 kb). Here, we report the use of an optimized CRISPR-Cas9-based method to achieve the targeted insertion of a 5.2 kb carotenoid biosynthesis cassette at two genomic safe harbors in rice. We obtain marker-free rice plants with high carotenoid content in the seeds and no detectable penalty in morphology or yield. Whole-genome sequencing reveals the absence of off-target mutations by Cas9 in the engineered plants. These results demonstrate targeted gene insertion of marker-free DNA in rice using CRISPR-Cas9 genome editing, and offer a promising strategy for genetic improvement of rice and other crops.

59 BASIC BIOLOGICAL SCIENCES↗