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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 325 records · Page 18

Quantum dynamics simulations of the 2D spectroscopy for exciton polaritons

We develop an accurate and numerically efficient non-adiabatic path-integral approach to simulate the non-linear spectroscopy of exciton–polariton systems. This approach is based on the partial linearized density matrix approach to model the exciton dynamics with explicit propagation of the phonon bath environment, combined with a stochastic Lindblad dynamics approach to model the cavity loss dynamics. Through simulating both linear and polariton two-dimensional electronic spectra, we systematically investigate how light–matter coupling strength and cavity loss rate influence the optical response signal. Our results confirm the polaron decoupling effect, which is the reduced exciton–phonon coupling among polariton states due to the strong light–matter interactions. We further demonstrate that the polariton coherence time can be significantly prolonged compared to the electronic coherence outside the cavity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Clustering-Based Scenario Generation Framework for Power Market Simulation with Wind Integration

A critical step in stochastic optimization models of power system analysis is to select a set of appropriate scenarios and significant numbers of scenario generation methods exist in the literature. This paper develops a clustering based scenario generation method, which aims to improve the performance of existing scenario generation techniques by grouping a set of correlated wind sites into clusters according to their cross-correlations. Copula based models are utilized to model spatiotemporal correlations and the Gibbs sampling is then used to generate scenarios for day-ahead markets. Our results show that the generated scenarios based on clustered wind sites outperform existing approaches in terms of reliability and sharpness and can reduce the total computational time for scenario generation and reduction significantly. The clustering-based framework can therefore provide a better support for real-world market simulations with high wind penetration.

data visualization↗

Stochastic-Strength-Based Damage Simulation of Ceramic Matrix Composite Laminates

The Finite Element Analysis-Micromechanics Analysis Code/Ceramics Analysis and Reliability Evaluation of Structures (FEAMAC/CARES) program was used to characterize and predict the progressive damage response of silicon-carbide-fiber-reinforced reaction-bonded silicon nitride matrix (SiC/RBSN) composite laminate tensile specimens. Studied were unidirectional laminates [0] (sub 8), [10] (sub 8), [45] (sub 8), and [90] (sub 8); cross-ply laminates [0 (sub 2) divided by 90 (sub 2),]s; angled-ply laminates [plus 45 (sub 2) divided by -45 (sub 2), ]s; doubled-edge-notched [0] (sub 8), laminates; and central-hole laminates. Results correlated well with the experimental data. This work was performed as a validation and benchmarking exercise of the FEAMAC/CARES program. FEAMAC/CARES simulates stochastic-based discrete-event progressive damage of ceramic matrix composite and polymer matrix composite material structures. It couples three software programs: (1) the Micromechanics Analysis Code with Generalized Method of Cells (MAC/GMC), (2) the Ceramics Analysis and Reliability Evaluation of Structures Life Prediction Program (CARES/Life), and (3) the Abaqus finite element analysis program. MAC/GMC contributes multiscale modeling capabilities and micromechanics relations to determine stresses and deformations at the microscale of the composite material repeating-unit-cell (RUC). CARES/Life contributes statistical multiaxial failure criteria that can be applied to the individual brittle-material constituents of the RUC, and Abaqus is used to model the overall composite structure. For each FEAMAC/CARES simulation trial, the stochastic nature of brittle material strength results in random, discrete damage events that incrementally progress until ultimate structural failure.

composite structures↗

Understanding Variability in Mechanical Behavior of Adhesively Bonded Sandwich Joints due to Stochastic Material Damage

A mesoscale progressive damage analysis was applied to the analysis of recently tested adhesively bonded sandwich panels, in which ten nominally identical tension loaded panels failed in three different failure modes, with peakloads ranging from 13.0 –16.1 kips. A parametric finite element model for progressive damage analysis of an adhesively bonded joint (ABJ) considering matrix and fiber damage, and delamination cracks in unidirectional and fabric composite sections of the joint, as well as core crushing, and adhesive fracture was developed. The model was developed using Abaqus/Explicit and utilized continuum damage mechanics material models for intralaminar damage in the facesheet and doubler plies, cohesive elements for delamination and adhesive debonding, and discretized cells considering plasticity to model crushing of the aluminum honeycomb core. Analysis predictions obtained with a pristine model agreed well with the average experimental peak load, strain in the joint, and post-test damage states. Then, various methods to incorporate stochastic material variability into ABJ model were evaluated. These methods included simulation of pre-existing matrix damage, pre-existing adhesive porosity, and uniform modification of adhesive properties. These material and manufacturing defects changed the damage mode predictions in some cases. The analysis of stochastic strength due to the considered defects revealed unintuitive damage mode interaction in the ABJ, explaining some structure-property relationships observed experimentally.

Richard Larson↗

Simulation of Radiation-Induced DNA Damage With the Code RITRACKS

INTRODUCTION DNA damage is one of the most physiologically important effects of ionizing radiation. Clustered DNA damage events, like double-strand breaks (DSBs), have the most notable biological consequences. DNA damage types depend on both the track structure of the radiation and the spatial organization of the DNA. High linear energy transfer (LET) charged nuclei, found in galactic cosmic rays (GCR), are known to produce large numbers of complex DNA damage events. The human genome is packaged into chromatin, which can take on locus-dependent and cell type-dependent spatial conformations that correspond to epigenetic states, such as more open, extended structures in transcriptionally active chromatin. These epigenetic differences can affect DNA break patterns in response to ionizing radiation, potentially creating distinct DNA repair and signaling outcomes across the genome in different cells. MATERIAL AND METHODS The code RITRACKS (Relativistic Ion Tracks), which simulates stochastic radiation track structures and radiation chemistry, was used to model damage on isolated and histone-bound DNA by various types of ions and photons. The changes made to the code to perform radiation-induced DNA damage, and simulation results on single nucleosomes are given in our recent paper. In this work, the DNA building capabilities of RITRACKS have been extended to simulate more complex DNA structures build on the coarse-grain simulation framework meso-WLCsim. This code can sample generic chromatin fiber conformation ensembles based on the geometry of nucleosomes and mechanical properties of DNA. Using RITRACKS, we simulated the fragment length distributions (FLD) of irradiated DNA structures built using the chromatin conformations of WLCsim and obtained results representative of those obtained with Radiation-Induced Correlated Cleavage with sequencing (RICC-Seq) experiments [6]. We have also performed Fe ion and photon irradiations of K562, IMR90, BJ and RPE-1 cells at NSRL to experimentally validate results. Sample processing and data analysis are in progress and any available preliminary results will be discussed. DISCUSSION The recent updates in the code RITRACKS allow the calculation of several quantities such as the DNA damage yield and the FLD. This approach can be used to model epigenetic state-specific chromatin structure parameters to leverage the epigenetic state data available for many human cell types to infer relative DNA damage sensitivity among genomic loci.

I Plante↗

Energy-saving potential evaluation for primary schools with occupant-centric controls

Recent studies demonstrated that there is significant energy-saving potential for primary schools, which heating, ventilation, and air-conditioning (HVAC) systems with occupant-centric control (OCC) is an excellent candidate to save energy. However, such an energy impact has yet to be evaluated for different climate zones as well as different energy code versions, but is critical for technology transfer and deployment. Therefore, this paper conducts comprehensive evaluation on the energy-saving potentials for the primary schools with two advanced OCC strategies: presence-based and counting-based. In this work, ninety-six building energy models with stochastic behavior of occupants are developed and simulated, which consist of two building energy code versions, 16 climate zones, and baseline case (without OCC) and two advanced cases (with OCC). To evaluate the energy saving potentials for OCC, primary schools in the U.S. are used as an example. The results show that there is significant energy-saving potential for primary schools by considering OCC strategies, especially the counting-based case. The energy-saving potential is up to 10.2% for presence-based OCC and 12.41% for counting-based OCC. Furthermore, both climate and code version have a significant impact on energy savings from OCC strategies. The energy-saving potentials vary from 1.79% to 12.41% for different climates and code versions. This evaluation can also contribute to quantify the nationwide energy saving potential for other countries.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

ATHENA: A unique radiation environment platform at the National Ignition Facility

This paper describes the ATHENA platform, an energy tuning assembly, which was developed to spectrally shape the National Ignition Facility (NIF) deuterium–tritium fusion neutron source to a thermonuclear (fusion) plus prompt fission neutron spectrum with a capability to act as a short-pulse neutron source. This unique, otherwise inaccessible radiation environment complements existing experimental facilities and capabilities. Here, the flexible ATHENA irradiation positions were modeled using an ensemble of Monte Carlo simulations with stochastic sampling of the nuclear cross-sections to characterize the radiation environments and uncertainty for the platform. Validation of the internal neutron spectrum produced from fielding ATHENA at NIF occurred through neutron flux unfolding with 20 measured activation products.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

OzDES Reverberation Mapping Programme: Mg ii lags and R − L relation

ABSTRACT The correlation between the broad line region radius and continuum luminosity (R–L relation) of active galactic nuclei (AGNs) is critical for single-epoch mass estimates of supermassive black holes (SMBHs). At z ∼ 1–2, where AGN activity peaks, the R–L relation is constrained by the reverberation mapping (RM) lags of the Mg ii line. We present 25 Mg ii lags from the Australian Dark Energy Survey RM project based on 6 yr of monitoring. We define quantitative criteria to select good lag measurements and verify their reliability with simulations based on both the damped random walk stochastic model and the rescaled, resampled versions of the observed light curves of local, well-measured AGN. Our sample significantly increases the number of Mg ii lags and extends the R–L relation to higher redshifts and luminosities. The relative iron line strength $\mathcal {R}_{\rm Fe}$ has little impact on the R–L relation. The best-fitting Mg iiR–L relation has a slope α = 0.39 ± 0.08 with an intrinsic scatter $\sigma _{\rm rl} = 0.15^{+0.03}_{-0.02}$ . The slope is consistent with previous measurements and shallower than the H β R–L relation. The intrinsic scatter of the new R–L relation is substantially smaller than previous studies and comparable to the intrinsic scatter of the H β R–L relation. Our new R–L relation will enable more precise single-epoch mass estimates and SMBH demographic studies at cosmic noon.

79 ASTRONOMY AND ASTROPHYSICS↗

Rupture Dynamics Simulations for Shallow Crustal Earthquakes

In this study we perform simulations of rupture dynamics for shallow crustal earthquakes. The objective is to investigate the implication of multi-scale and depth-dependent stress drop variations on rupture dynamics, and creation of strong motion generation areas (SMGAs) and long period ground motion generation areas (LMGAs) for a M6.7crustal earthquake on a strike slip vertical fault. In our fault rupture simulation we used heterogenous stress drop models with correlated stochastic perturbations, following the work of Pitarka et al. (2009). The stress model with multiscale variability is designed to accommodate high-stress drop asperity areas and small-scale spatial stress variations. The stress drop and size of asperities are based on the IM2011 (Irikura and Miyake, 2011) recipe.

58 GEOSCIENCES↗

Adaptive Recovery Model: Designing Systems for Testing Tracing and Vaccination to Support COVID-19 Recovery Planning.

This report documents a new approach to designing disease control policies that allocate scarce testing, contact tracing, and vaccination resources to better control community transmission of COVID19 or similar diseases. The Adaptive Recovery Model (ARM) combines a deterministic compartmental disease model with a stochastic network disease propagation model to enable us to simulate COVID-19 community spread through the lens of two complementary modeling motifs. ARM contact networks are derived from cell-phone location data that have been anonymized and interpreted as individual arrivals to specic public locations. Modeling disease spread over these networks allows us to identify locations within communities conducive to rapid disease spread. ARM applies this model- and data-derived abstractions of community transmission to evaluate the effectiveness of disease control measures including targeted social distancing, contact tracing, testing and vaccination. The architecture of ARM provides a unique capacity to help decision makers understand how best to deploy scarce testing, tracing and vaccination resources to minimize disease-spread potential in a community. This document details the novel mathematical formulations underlying ARM, presents a dynamical stability analysis of the deterministic model components, a sensitivity analysis of control parameters and network structure, and summarizes a process for deriving contact networks from cell-phone location data. An example use case steps through applying ARM to evaluate three targeted social distancing policies using Bernalillo County, New Mexico as an exemplar test locale. This step-by-step analysis demonstrates how ARM can be used to measure the relative performance of competing public health policies. Initial scenario tests of ARM shows that ARMs design focus on resource utilization rather than simple incidence prediction can provide decision makers with additional quantitative guidance for managing ongoing public health emergencies and planning future responses.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

3D Radiative Aspects of the Increased Aerosol Optical Depth Near Clouds

To characterize aerosol-cloud interactions it is important to correctly retrieve aerosol optical depth in the vicinity of clouds. It is well reported in the literature that aerosol optical depth increases with cloud cover. Part of the increase comes from real physics as humidification; another part, however, comes from 3D cloud effects in the remote sensing retrievals. In many cases it is hard to say whether the retrieved increased values of aerosol optical depth are remote sensing artifacts or real. In the presentation, we will discuss how the 3D cloud affects can be mitigated. We will demonstrate a simple model that can assess the enhanced illumination of cloud-free columns in the vicinity of clouds. This model is based on the assumption that the enhancement in the cloud-free column radiance comes from the enhanced Rayleigh scattering due to presence of surrounding clouds. A stochastic cloud model of broken cloudiness is used to simulate the upward flux.

Marshak, Alexander↗

Collaborative Project: Building improved optimized parameter estimation algorithms to improve methane and nitrogen fluxes in a climate model

Soils in natural and managed ecosystems and wetlands are well known sources of methane, nitrous oxides, and reactive nitrogen gases, but the magnitudes of gas flux to the atmosphere are still poorly constrained. Thus, the reasons for the large increases in atmospheric concentrations of methane and nitrous oxide since the preindustrial time period are not well understood. The low atmospheric concentrations of methane and nitrous oxide, despite being more potent greenhouse gases than carbon dioxide, complicate empirical studies to provide explanations. In addition to climate concerns, the emissions of reactive nitrogen gases from soils are important to the changing nitrogen balance in the earth system, subject to human management, and may change substantially in the future. Thus improved modeling of the emission fluxes of these species from the land surface is important. Currently, there are emission modules for methane and some nitrogen species in the Community Earth System Model’s Community Land Model (CLM-ME/N); however, there are large uncertainties and problems in the simulations, resulting in coarse estimates. In this proposal, we seek to improve these emission modules by combining state-of-the-art process modules for emissions, available data, and new optimization methods. In earth science problems, we often have substantial data and knowledge of processes in disparate systems, and thus we need to combine data and a general process level understanding into a model for projections of future climate that are as accurate as possible. The best methodologies for optimization of parameters in earth system models are still being developed. In this proposal we will develop and apply surrogate algorithms that a) were especially developed for computationally expensive simulations like CLM-ME/N models; b) were (in the earlier surrogate optimization Stochastic RBF) demonstrated to perform very well on computationally expensive complex partial differential equations in earth science with limited numbers of simulations; and, c) will be (as part of the proposed research) significantly improved both by adding asynchronous parallelism, early truncation of unsuccessful simulations, and the improvement of both serial and parallel performance by the use of derivative and sensitivity information from global and local surrogate approximations S(x) . The algorithm development and testing will be focused on the CLM-ME/N model application, but the methods are general and are expected to also perform well on optimization for parameter estimation of other climate models and other classes of continuous multimodal optimization problems arising from complex simulation models. In addition, this proposal will compile available datasets of emissions of methane, nitrous oxides and reactive nitrogen species and develop protocols for site level comparisons with the CLM-ME/N. Once the model parameters are optimized against site level data, the model will be simulated at the global level and compared to atmospheric concentration measurements for the current climate, and future emissions will be estimated using climate change as simulated by the CESM. This proposal combines experts in earth system modeling, optimization, computer science, and process level understanding of soil gas emissions in an interdisciplinary team in order to improve the modeling of methane and nitrogen gas emissions. This proposal thus meets the requirements of the SciDAC RFP, by integrating state-of-the-art computer science and earth system to build an improved earth system model.

54 ENVIRONMENTAL SCIENCES↗

Reliability of unstable periodic orbit based control strategies in biological systems

Presence of recurrent and statistically significant unstable periodic orbits (UPOs) in time series obtained from biological systems is now routinely used as evidence for low dimensional chaos. Extracting accurate dynamical information from the detected UPO trajectories is vital for successful control strategies that either aim to stabilize the system near the fixed point or steer the system away from the periodic orbits. A hybrid UPO detection method from return maps that combines topological recurrence criterion, matrix fit algorithm, and stringent criterion for fixed point location gives accurate and statistically significant UPOs even in the presence of significant noise. Geometry of the return map, frequency of UPOs visiting the same trajectory, length of the data set, strength of the noise, and degree of nonstationarity affect the efficacy of the proposed method. Results suggest that establishing determinism from unambiguous UPO detection is often possible in short data sets with significant noise, but derived dynamical properties are rarely accurate and adequate for controlling the dynamics around these UPOs. A repeat chaos control experiment on epileptic hippocampal slices through more stringent control strategy and adaptive UPO tracking is reinterpreted in this context through simulation of similar control experiments on an analogous but stochastic computer model of epileptic brain slices. Reproduction of equivalent results suggests that far more stringent criteria are needed for linking apparent success of control in such experiments with possible determinism in the underlying dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Second Cancers After Fractionated Radiotherapy: Stochastic Population Dynamics Effects

When ionizing radiation is used in cancer therapy it can induce second cancers in nearby organs. Mainly due to longer patient survival times, these second cancers have become of increasing concern. Estimating the risk of solid second cancers involves modeling: because of long latency times, available data is usually for older, obsolescent treatment regimens. Moreover, modeling second cancers gives unique insights into human carcinogenesis, since the therapy involves administering well characterized doses of a well studied carcinogen, followed by long-term monitoring. In addition to putative radiation initiation that produces pre-malignant cells, inactivation (i.e. cell killing), and subsequent cell repopulation by proliferation can be important at the doses relevant to second cancer situations. A recent initiation/inactivation/proliferation (IIP) model characterized quantitatively the observed occurrence of second breast and lung cancers, using a deterministic cell population dynamics approach. To analyze ifradiation-initiated pre-malignant clones become extinct before full repopulation can occur, we here give a stochastic version of this I I model. Combining Monte Carlo simulations with standard solutions for time-inhomogeneous birth-death equations, we show that repeated cycles of inactivation and repopulation, as occur during fractionated radiation therapy, can lead to distributions of pre-malignant cells per patient with variance >> mean, even when pre-malignant clones are Poisson-distributed. Thus fewer patients would be affected, but with a higher probability, than a deterministic model, tracking average pre-malignant cell numbers, would predict. Our results are applied to data on breast cancers after radiotherapy for Hodgkin disease. The stochastic IIP analysis, unlike the deterministic one, indicates: a) initiated, pre-malignant cells can have a growth advantage during repopulation, not just during the longer tumor latency period that follows; b) weekend treatment gaps during radiotherapy, apart from decreasing the probability of eradicating the primary cancer, substantially increase the risk of later second cancers.

Sachs, Rainer K.↗

Multi-scale Quantitative Risk Analysis of Seabed Minerals: Principles and Application to Seafloor Massive Sulfide Prospects

The potential for mining hydrothermal mineral deposits on the seafloor, such as seafloor massive sulfides, has become technically possible, and some companies (currently not many) are considering their exploration and development. Yet, no present methodology has been designed to quantify the ore potential and assess the risks relative to prospectivity at prospect and regional scales. Multi-scale exploration techniques, similar to those of the play analysis that are used in the oil and gas industry, can help to fulfill this task by identifying the characteristics of geologic environments indicative of ore-forming processes. Such characteristics can represent a combination of, e.g., heat source, pathway, trap and reservoir that all dictate how and where ore components are mobilized from source to deposition. In this study, the understanding of these key elements is developed as a mineral system, which serves as a guide for mapping the risk of the presence or absence of ore-forming processes within the region of interest (the permissive tract). The risk analysis is carried out using geoscience data, and it is paired with quantitative resource estimation analysis to estimate the in-place mineral potential. Resource estimates are simulated stochastically with the help of available data (bathymetric features in this study), conventional grade–tonnage models and Monte Carlo simulation techniques. In this paper, the workflow for a multi-scale quantitative risk analysis, from the definition to the evaluation of a permissive tract and related prospect(s), is described with the help of multi-beam data of a known hydrothermal vent site.

58 GEOSCIENCES↗

AMOC Stability in GISS-E2-1-G: A Case of Stochastic Bifurcation

A 10-member ensemble simulation using the NASA GISS-E2-1-G climate model shows a clear bifurcation in the Atlantic Meridional Overturning Circulation (AMOC) strength under the SSP2-4.5 future scenario, leading to 8 stable AMOC-on and 2 stable AMOC-off climate states after 400 years of integration, despite identical forcing of each ensemble member. Ocean models have previously shown a tipping point where sufficient forcing (e.g. by freshwater inputs) can shut down the AMOC. A variety of fully coupled models have demonstrated this, either through hosing experiments or increased precipitation and warming at high latitudes due to increased concentrations of greenhouse gases. In the GISS simulations, there are no external freshwater perturbations. The bifurcation arises freely in the coupled system and is the result of stochastic variability associated with sea-ice transport and melting in the Irminger Sea following a slowing of the GHG concentration increase at the end of the twenty-first century. We believe this is the first time that a CMIP-class model has shown such a bifurcation across an initial condition ensemble.

GISS ModelE2.1↗

Integration of Soft Data Into Geostatistical Simulation of Categorical Variables

Uncertain or indirect “soft” data, such as geologic interpretation, driller’s logs, geophysical logs or imaging, offer potential constraints or “soft conditioning” to stochastic models of discrete categorical subsurface variables in hydrogeology such as hydrofacies. Previous bivariate geostatistical simulation algorithms have not fully addressed the impact of data uncertainty in formulation of the (co) kriging equations and the objective function in simulated annealing (or quenching). This paper introduces the geostatistical simulation code tsim-s, which accounts for categorical data uncertainty through a data “hardness” parameter. In generating geostatistical realizations with tsim-s, the uncertainty inherent to soft conditioning is factored into both 1) the data declustering and spatial correlation functions in cokriging and 2) the acceptance probability for change of category in simulated quenching. The degree or sensitivity to which soft data conditions a realization as a function of hardness can be quantified by mapping category probabilities derived from multiple realizations. In addition to point or borehole data, arrays of data (e.g., as derived from a depth-dependency function, probability map, or “prior realization”) can be used as soft conditioning. The tsim-s algorithm provides a theoretically sound and general framework for integrating datasets of variable location, resolution, and uncertainty into geostatistical simulation of categorical variables. A practical example shows how tsim-s is capable of generating a large-scale three-dimensional simulation including curvilinear features.

54 ENVIRONMENTAL SCIENCES↗

A catalytic oligomeric motor that walks along a filament track

Most biological motors in the cell execute chemically powered conformational changes as they walk on biopolymer filaments in order to carry out directed transport functions. Synthetic motors that operate in a similar manner are being studied since they have the potential to perform similar tasks in a variety of applications. In this paper, a synthetic nanomotor that moves along a filament track, without invoking motor conformational changes, is constructed and its properties are studied in detail. The motor is an oligomer comprising three linked beads with specific binding properties. The filament track is a stiff polymer chain, also described by a linear chain of linked coarse-grained molecular groups modeled as beads. Reactions on the filament that are catalyzed by a motor bead and use fuel in the environment, in conjunction within the binding affinities of the motor beads to the filament beads, lead to directed motion. The system operates out of equilibrium due to the state of the filament and supply of fuel. The motor, filament, and surrounding medium are all described at microscopic level that permits a full analysis of the motor motion. A stochastic model that captures the main trends seen in the simulations is also presented. The results of this study point to some of the key features that could be used to construct nanomotors that undergo biased walks powered by chemical reactions on filaments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗