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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 1,747 records · Page 97
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

PySFD: comprehensive molecular insights from significant feature differences detected among many simulated ensembles

Motivation Many modeling analyses of molecular dynamics (MD) simulations are based on a definition of states that can be (groups of) clusters of simulation frames in a feature space composed of molecular coordinates. With increasing dimension of this feature space (due to the increasing size or complexity of a simulated molecule), it becomes very difficult to cluster the underlying MD data and estimate a statistically robust model. To mitigate this “curse of dimensionality”, one can reduce the feature space, e.g., with principal component or time-lagged independent component analysis transformations, focusing the analysis on the most important modes of transitions. In practice, however, all these reduction strategies may neglect important molecular details that are susceptible to experimental verification. Results To recover such molecular details, I have developed PySFD (Significant Feature Differences analyzer for Python), a multi-processing software package that efficiently selects significantly different features of any user-defined feature type among potentially many different simulated state ensembles, such as meta-stable states of a Markov State Model (MSM). Applying PySFD on MSMs of an aggregate of 300 microseconds MD simulations recently performed on the major histocompatibility complex class II (MHCII) protein, I demonstrate how this toolkit can extract and visualize valuable mechanistic information from big MD simulation data, e.g., in form of networks of dynamic interaction changes connecting functionally relevant sites of a protein complex.

Biochemistry & Molecular Biology↗
DOE OSTI2022

Exploring Functional Materials by Understanding Beam‐Sample Interactions

Abstract Ultra‐low‐dose electron diffraction is performed with a double metal cyanide catalyst (DMC) to understand how electron irradiation stimulates structural alterations in functional materials. The commonly fading diffraction patterns with dose accumulation depend on the irradiated area and the beam current even when below 50 femto Amperes. Heat generation is observed and modeled by statistical, inelastic scattering events to describe how phonon excitations modulate radiation hardness. Specifically, the characteristic 1/e‐decay of Bragg intensities from DMC is delayed from 6 to 30 eÅ −2 at room temperature, which is comparable to the effect of embedding radiation soft matter in ice. DMC's radiation hardness is enhanced by a latency dose that forms during a phase transformation. This unifying model predicts that a critical dose rate exists for any material that varies between 0.1 and 10 4 eÅ −2 s −1 because of a material dependent competition of heat generation and spread. It shows that Brillouin scattering causes time dependent perturbations in electron irradiated solids that trigger time‐temperature‐transformations on a time scale of nanoseconds to microseconds at room temperature, which is not included in traditional models describing the decay of Bragg intensities by radiolysis.

Kisielowski, Christian↗
DOE OSTI2014

Optimization of the pyrolysis process of empty fruit bunch (EFB) in a fixed-bed reactor through a central composite design (CCD)

The production of crude palm oil from the processing of palm fresh fruit bunches in the palm oil mills in Malaysia hs resulted in a huge quantity of empty fruit bunch (EFB) accumulated. The EFB was used as a feedstock in the pyrolysis process using a fixed-bed reactor in the present study. The optimization of process parameters such as pyrolysis temperature (factor A), biomass particle size (factor B) and holding time (factor C) were investigated through Central Composite Design (CCD) using Stat-Ease Design Expert software version 7 with bio-oil yield considered as the response. Twenty experimental runs were conducted. The results were completely analyzed by Analysis of Variance (ANOVA). The model was statistically significant. All factors studied were significant with p-values < 0.05. The pyrolysis temperature (factor A) was considered as the most significant parameter because its F-value of 116.29 was the highest. The value of R{sup 2} was 0.9564 which indicated that the selected factors and its levels showed high correlation to the production of bio-oil from EFB pyrolysis process. A quadratic model equation was developed and employed to predict the highest theoretical bio-oil yield. The maximum bio-oil yield of 46.2 % was achieved at pyrolysis temperature of 442.15 °C using the EFB particle size of 866 μm which corresponded to the EFB particle size in the range of 710–1000 μm and holding time of 483 seconds.

42 ENGINEERING↗
DOE OSTI2017

Using PCA and PLS on publicly available data to predict the extractability of hydrocarbons from shales

Prediction of hydrocarbon extraction from shale requires specialized knowledge of shale play characteristics and analysis to assess effective, economical, and sustainable implementation of oil and natural gas production. In this paper, we present a statistical approach that can be used as a preliminary investigation into the hydrocarbon resource potential of a shale play based on limited data. Statistical algorithms for Principal Component Analysis (PCA) and Partial Least Squares Regression (PLS) were used to determine if depositional environments and lithographic boundary characteristics of different plays allowed prediction of specific production parameters. This project characterizes Eagle Ford and Utica formations—two high-producing shale plays in the United States—and Banff/Exshaw and Colorado formations—two recently assessed shale plays in Alberta, Canada. Partial Least Squares Regression models were unable to model gas production parameters from predictor variables, highlighting the complexity of gas formations and the need for data on microscale petrophysical characteristics. In contrast, oil production parameters were better predicted, because bulk variables such as mineral composition appeared to correlate with oil location in mineral interfaces. As expected, a PLS model's predictive capabilities increased with specificity of data sets to particular regions of a shale play. Finally, this study indicates how PCA and PLS modeling could assist stakeholders to make preliminary decisions regarding hydrocarbon extraction, especially when limited to publicly available petrophysical data.

03 NATURAL GAS↗
NASA NTRS2018

Structural Certification of Human-Rated Inflatable Space Structures

This paper details the results of an initial study to develop a certification plan for human-rated inflatable space structures, including guidelines for qualification testing. Habitable softgoods inflatables are multi-layered shell structures that use high-strength webbing, cordage and broadcloth fabric to carry the skin loads of a variety of volumetric shapes and structural architectures. The primary objectives of this study are to define the key parameters that affect these structures and propose a statistically robust approach to defining safety and knockdown factors based on test and analysis. Current NASA standards for habitable inflatable space structures use a factor of safety of 4, which was inherited from airship design criteria. An updated approach to defining a design factor, taking into account material strength variability, load variability in the article, number of test samples, and damage and degradation effects is specified. Accurate analytical modeling of these structures is hindered by the difficulty of obtaining accurate and consistent material data due to load-history- dependent, nonlinear load versus strain behavior. A building block approach to certification is detailed that uses stochastic modeling and statistical test design and analysis to address the unique challenges these high-strength softgoods structures present. Human-rated inflatable modules are a transformative capability for launching much larger habitable volumes into space than is possible with rigid shell structures. This research aims to provide the framework for certifying these structures for future human space exploration missions.

Jones, Thomas C.↗
DOE OSTI2014

NEW INSIGHTS ON SATURN'S FORMATION FROM ITS NITROGEN ISOTOPIC COMPOSITION

The recent derivation of a lower limit for the {sup 14}N/{sup 15}N ratio in Saturn's ammonia, which is found to be consistent with the Jovian value, prompted us to revise models of Saturn's formation using as constraints the supersolar abundances of heavy elements measured in its atmosphere. Here we find that it is possible to account for both Saturn's chemical and isotopic compositions if one assumes the formation of its building blocks at ∼45 K in the protosolar nebula, provided that the O abundance was ∼2.6 times protosolar in its feeding zone. To do so, we used a statistical thermodynamic model to investigate the composition of the clathrate phase that formed during the cooling of the protosolar nebula and from which the building blocks of Saturn were agglomerated. We find that Saturn's O/H is at least ∼34.9 times protosolar and that the corresponding mass of heavy elements (∼43.1 M {sub ⊕}) is within the range predicted by semi-convective interior models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

MO-F-CAMPUS-I-01: Accuracy of Radiologists Interpretation of Mammographic Breast Density

Purpose: Several commercial and non-commercial software and techniques are available for determining breast density from mammograms. However, where mandated by law the breast density information communicated to the subject/patient is based on radiologist’s interpretation of breast density from mammograms. Several studies have reported on the concordance among radiologists in interpreting mammographic breast density. In this work, we investigated the accuracy of radiologist’s interpretation of breast density. Methods: Volumetric breast density (VBD) determined from 134 unilateral dedicated breast CT scans from 134 subjects was considered the truth. An MQSA-qualified study radiologist with more than 20 years of breast imaging experience reviewed the DICOM “for presentation” standard 2-view mammograms of the corresponding breasts and assigned BIRADS breast density categories. For statistical analysis, the breast density categories were dichotomized in two ways; fatty vs. dense breasts where “fatty” corresponds to BIRADS breast density categories A/B, and “dense” corresponds to BIRADS breast density categories C/D, and extremely dense vs. fatty to heterogeneously dense breasts, where extremely dense corresponds to BIRADS breast density category D and BIRADS breast density categories A through C were grouped as fatty to heterogeneously dense breasts. Logistic regression models (SAS 9.3) were used to determine the association between radiologist’s interpretation of breast density and VBD from breast CT, from which the area under the ROC (AUC) was determined. Results: Both logistic regression models were statistically significant (Likelihood Ratio test, p<0.0001). The accuracy (AUC) of the study radiologist for classification of fatty vs. dense breasts was 88.4% (95% CI: 83–94%) and for classification of extremely dense breast was 94.3% (95% CI: 90–98%). Conclusion: The accuracy of the radiologist in classifying dense and extremely dense breasts is high. Considering the variability in VBD estimates from commercial software, the breast density information communicated to the patient should be based on radiologist’s interpretation. This work was supported in part by NIH R21 CA176470 and R21 CA134128. The contents are solely the responsibility of the authors and do not reflect the official views of the NIH or NCI.

60 APPLIED LIFE SCIENCES↗
NASA NTRS2017

The Integrated Medical Model: Outcomes from Independent Review

In 2016, the Integrated Medical Model (IMM) v4.0 underwent an extensive external review in preparation for transition to an operational status. In order to insure impartiality of the review process, the Exploration Medical Capabilities Element of NASA's Human Research Program convened the review through the Systems Review Office at NASA Goddard Space Flight Center (GSFC). The review board convened by GSFC consisted of persons from both NASA and academia with expertise in the fields of statistics, epidemiology, modeling, software development, aerospace medicine, and project management (see Figure 1). The board reviewed software and code standards, as well as evidence pedigree associated with both the input and outcomes information. The board also assesses the models verification, validation, sensitivity to parameters and ability to answer operational questions. This talk will discuss the processes for designing the review, how the review progressed and the findings from the board, as well as summarize the IMM project responses to those findings. Overall, the board found that the IMM is scientifically sound, represents a necessary, comprehensive approach to identifying medical and environmental risks facing astronauts in long duration missions and is an excellent tool for communication between engineers and physicians. The board also found IMM and its customer(s) should convene an additional review of the IMM data sources and to develop a sustainable approach to augment, peer review, and maintain the information utilized in the IMM. The board found this is critically important because medical knowledge continues to evolve. Delivery of IMM v4.0 to the Crew Health and Safety (CHS) Program will occur in the 2017. Once delivered for operational decision support, IMM v4.0 will provide CHS with additional quantitative capability in to assess astronaut medical risks and required medical capabilities to help drive down overall mission risks.

medical equipment↗
DOE OSTI2022

Bayesian optimized collection strategies for fatigue strength testing

Abstract A statistical framework is presented enabling optimal sampling and analysis of constant life fatigue data. Protocols using Bayesian maximum entropy sampling are built based on conventional staircase and stress step methods, reducing the requirement of prior knowledge for data collection. The Bayesian Staircase method shows improved parameter estimation efficiency, and the Bayesian Stress Step method shows equal accuracy to the standard method at larger step size allowing experimentalists to lessen concerns of loading history. Statistical methods for determining model suitability are shown, highlighting the influence of protocol. Experimental validation is performed, showing the applicability of the methods in laboratory testing.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Understanding protein-complex assembly through grand canonical maximum entropy modeling

Inside a cell, heterotypic proteins assemble in inhomogeneous, crowded systems where the abundance of these proteins vary with cell types. While some protein complexes form putative structures that can be visualized with imaging, there are far more protein complexes that are yet to be solved because of their dynamic associations with one another. Nevertheless, it is possible to infer these protein complexes through a physical model. However, it is often not clear to physicists what kind of data from biology is necessary for such a modeling endeavor. Here, we aim to model these clusters of coarse-grained protein assemblies from multiple subunits through the constraints of interactions among the subunits and the chemical potential of each subunit. We obtained the constraints on the interactions among subunits from the known protein structures. We inferred the chemical potential that dictates the particle number distribution of each protein subunit from the knowledge of protein abundance from experimental data. Guided by the maximum entropy principle, we formulated an inverse statistical mechanical method to infer the distribution of particle numbers from the data of protein abundance as chemical potentials for a grand canonical multicomponent mixture. Using grand canonical Monte Carlo simulations, we captured a distribution of high-order clusters in a protein complex of succinate dehydrogenase with four known subunits. The complexity of hierarchical clusters varies with the relative protein abundance of each subunit in distinctive cell types such as lung, heart, and brain. When the crowding content increases, we observed that crowding stabilizes emergent clusters that do not exist in dilute conditions. We, therefore, proposed a testable hypothesis that the hierarchical complexity of protein clusters on a molecular scale is a plausible biomarker of predicting the phenotypes of a cell.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Theoretical Model and Numerical Simulation of Adsorption and Deformation in Flexible Metal–Organic Frameworks

We report that metal–organic frameworks (MOFs) have recently attracted considerable attention as new nanoporous materials with applications to separation of fluid mixtures, catalysis, gas capture and storage, and drug delivery. A subclass of MOFs, the MIL-53 (with Al or Cr) family, exhibits a complex structural phase transition, often referred to as the breathing transition, which occurs when gas molecules are adsorbed in its pore space. In this phenomenon, the material morphology oscillates between two distinct phases, usually referred to as the narrow-pore (np) and large-pore (lp) phases. We describe a statistical mechanical model based on the energetics of the system that couples the adsorbates with the host and the ensuing structural deformation of the materials. The Hamiltonian of the system consists of the elastic energy of the MOF, the fluid phase energy, and the interaction energy between the gas and MOFs. Minimizing the total energy with respect to both the gas density and the displacement field in the material yields the governing equations for both. The model is used to study the adsorption of CO 2 and CH 4 in MIL-53(Al). Here, the results demonstrate that all reported experimental features of the phenomenon are produced by the model. In particular, consistent with experimental data, the model predicts that the material experiences contraction in the np phase, whereas it undergoes swelling in the lp phase, and that the two phases coexist in the transition zone. The model is, however, completely general and is applicable to any type of guest-responsive material that undergoes deformation as a result of its interaction with the guest molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2015

A thermodynamic model to predict the aqueous solubility of hydrocarbon mixtures at two-phase hydrate-liquid water equilibrium

In order to understand the fate and transport of hydrocarbons and hydrocarbon mixtures in the deep sea and underlying sediments it requires an accurate determination of the two-phase hydrate (H)-liquid water (L w ) thermodynamic equilibrium in the absence of a free gas phase. In addition to controlling hydrate formation directly from the aqueous phase, the H-L w equilibrium provides the aqueous solubility of dissolving hydrate. The aqueous solubility of hydrocarbon mixture at H-L w equilibrium was calculated based on the van der Waals and Platteeuw statistical thermodynamic model and the Holder model. Langmuir constants were calculated from cell potential parameters obtained from ab initio intermolecular potentials and thus the model contains no fitting parameters. The model accurately predicts pure methane, ethane, and propane experimental H-L w equilibrium solubility data, including new data provided here for methane. Here, we present hydrocarbon solubilities in water and seawater at H-L w equilibrium at deep sea conditions for both methane and a thermogenic mixture based on the methane–ethane–propane ratio from the 2010 Macondo oil spill. We also present model predictions of the proportion of occupied large and small cages at H-L w equilibrium for both systems, as well as hydrocarbon ratios in the hydrate phase for the thermogenic mixture.

58 GEOSCIENCES↗
DOE OSTI2015

Bayesian Calibration of the Community Land Model using Surrogates

We present results from the Bayesian calibration of hydrological parameters of the Community Land Model (CLM), which is often used in climate simulations and Earth system models. A statistical inverse problem is formulated for three hydrological parameters, conditioned on observations of latent heat surface fluxes over 48 months. Our calibration method uses polynomial and Gaussian process surrogates of the CLM, and solves the parameter estimation problem using a Markov chain Monte Carlo sampler. Posterior probability densities for the parameters are developed for two sites with different soil and vegetation covers. Our method also allows us to examine the structural error in CLM under two error models. We find that accurate surrogate models can be created for CLM in most cases. The posterior distributions lead to better prediction than the default parameter values in CLM. Climatologically averaging the observations does not modify the parameters’ distributions significantly. The structural error model reveals a correlation time-scale which can potentially be used to identify physical processes that could be contributing to it. While the calibrated CLM has a higher predictive skill, the calibration is under-dispersive.

Bayesian calibration↗
DOE OSTI2014

Bayesian calibration of the Community Land Model using surrogates

We present results from the Bayesian calibration of hydrological parameters of the Community Land Model (CLM), which is often used in climate simulations and Earth system models. A statistical inverse problem is formulated for three hydrological parameters, conditional on observations of latent heat surface fluxes over 48 months. Our calibration method uses polynomial and Gaussian process surrogates of the CLM, and solves the parameter estimation problem using a Markov chain Monte Carlo sampler. Posterior probability densities for the parameters are developed for two sites with different soil and vegetation covers. Our method also allows us to examine the structural error in CLM under two error models. We find that surrogate models can be created for CLM in most cases. The posterior distributions are more predictive than the default parameter values in CLM. Climatologically averaging the observations does not modify the parameters' distributions significantly. The structural error model reveals a correlation time-scale which can be used to identify the physical process that could be contributing to it. While the calibrated CLM has a higher predictive skill, the calibration is under-dispersive.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

What controls the interannual variation of Hadley cell extent in the Northern Hemisphere: physical mechanism and empirical model for edge variation

Abstract The Hadley circulation is the most prominent atmospheric meridional circulation, reducing the radiatively driven equator-to-pole temperature gradient. While the Hadley cell extent varies by several degrees from year to year, the detailed dynamical mechanisms behind such variations have not been well elucidated. During the expanded phase of the Hadley cell, many regions on the periphery of the subtropics experience unfavorable climatic conditions. In this study, using ERA5 reanalysis data, we examine the physical chain of events responsible for the interannual variation of the Hadley cell edge (HCE) latitude in the Northern Hemisphere. This variation is mainly caused by changing eddy activity and wave breaking from both stationary and transient waves. In particular, we show that transient waves cause the HCE to shift poleward by increasing the eddy momentum flux divergence (EMFD) and reducing the baroclinicity over 20°–40°N, shifting the region of peak baroclinicity poleward. El Niño/La Niña and the Arctic Oscillation (AO) account for a significant portion (60%) of the interannual fluctuation of the HCE latitude. Through the poleward displacement of eddy activity, La Niña and a positive AO state are associated with the poleward shift of the HCE. The analysis of 28 CMIP5 models reveals statistical relationships between EMFD, vertical shear, and HCE latitude similar to those observed.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

A Thermal Model for the Performance Analysis of Large Scale Spent Fuel Cooling Pond - 19173

This paper presents a thermal model for the performance analysis of a large scale cooling pond for the long term storage of spent nuclear fuel. The model has been developed using the knowledge gained from fundamental investigation using CFD and has been validated by comparing against reliable experimental and/or numerical data. It was then applied in the context of operation of a large scale pond to ascertain the sensitivity of various operational and environmental conditions. To develop the model, the water body along with the heating elements was considered as one zone and humid air inside the building as another zone, both of which are considered as well-mixed zones. Various input conditions namely, total heat load from the heat source, environmental temperature and relative humidity, ventilation rate, efficiency of the cooling tower, recirculation and make-up water flow rates have been programmed in the model. The statistical method AVONA has been used to assess the influence of the above variables. The results reveal that the efficiency of the cooling tower is the most influential parameter on the cooling performance of cooling pond within the considered values of heat load. It has also been found that the majority of the heat is taken by the recirculating water for very high heat load while the other modes of heat transfer are small but not insignificant. The model is capable of simulating the scenario of loss of cooling water and suggests that it can be used for managing a large pond efficiently as well as recovery from an accident situation. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1983

A stochastic-dynamic model for the spatial structure of forecast error statistics

The present investigation is concerned with the presentation of a simplified model of the spatial structure of forecast error statistics, a comparison of the model with actual numerical weather prediction results, and the extent to which simplifying assumptions made in the model are justified. A stochastic-dynamic model is derived for the spatial structure of the global atmospheric mass-field forecast error. The model states that the relative potential vorticity of the forecast error is random. The covariance function of the model's solutions is found to be governed by a simple deterministic equation. The agreement between the stochastic model and actual mass-field forecast errors fields for 12-36 h periods validates the assumptions on which the model is derived. Within this period, the difference between the potential voriticity fields of the atmosphere and of the numerical forecasts used in the comparison is well represented by white noise.

Balgovind, R.↗