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DOE OSTI2019

Testing thermal conductivity models with equilibrium molecular dynamics simulations of the one-component plasma

Equilibrium molecular dynamics simulations are used to calculate the thermal conductivity of the onecomponent plasma via the Green-Kubo formalism over a broad range of Coulomb coupling strength, 0.1 ≤ Γ ≤180. These simulations address previous discrepancies between computations using equilibrium versus nonequilibrium methods. Analysis of heat flux autocorrelation functions show that very long (6×10 5 $ω^{-1}_{p}$) time series are needed to reduce the noise level to allow ≲2% accuracy. The simulations provide accurate data for Γ ≲ 1. Furthermore, this enables a test of the traditional Landau-Spitzer theory, which is found to agree with the simulations for Γ ≲ 0.3. It also enables tests of theories to address moderate and strong Coulomb coupling. Two are found to provide accurate extensions to the moderate coupling regime of Γ ≲ 10, but none are accurate in the Γ ≳ 10 regime where potential energy transport and coupling between mass flow and stress dominate thermal conduction.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Exploring Transport Behavior in Hybrid Perovskites Solar Cells via Machine Learning Analysis of Environmental-Dependent Impedance Spectroscopy

Hybrid organic–inorganic perovskites are one of the promising candidates for the next-generation semiconductors due to their superlative optoelectronic properties. However, one of the limiting factors for potential applications is their chemical and structural instability in different environments. Herein, the stability of (FAPbI3)0.85(MAPbBr3)0.15 perovskite solar cell is explored in different atmospheres using impedance spectroscopy. An equivalent circuit model and distribution of relaxation times (DRTs) are used to effectively analyze impedance spectra. DRT is further analyzed via machine learning workflow based on the non-negative matrix factorization of reconstructed relaxation time spectra. This exploration provides the interplay of charge transport dynamics and recombination processes under environment stimuli and illumination. The results reveal that in the dark, oxygen atmosphere induces an increased hole concentration with less ionic character while ionic motion is dominant under ambient air. Under 1 Sun illumination, the environment-dependent impedance responses show a more striking effect compared with dark conditions. In this case, the increased transport resistance observed under oxygen atmosphere in equivalent circuit analysis arises due to interruption of photogenerated hole carriers. The results not only shed light on elucidating transport mechanisms of perovskite solar cells in different environments but also offer an effective interpretation of impedance responses.

36 MATERIALS SCIENCE↗

DOE OSTI2015

The temporal patterns of disease severity and prevalence in schistosomiasis

Schistosomiasis is one of the most widespread public health problems in the world. In this work, we introduce an eco-epidemiological model for its transmission and dynamics with the purpose of explaining both intra- and inter-annual fluctuations of disease severity and prevalence. The model takes the form of a system of nonlinear differential equations that incorporate biological complexity associated with schistosome's life cycle, including a prepatent period in snails (i.e., the time between initial infection and onset of infectiousness). Nonlinear analysis is used to explore the parametric conditions that produce different temporal patterns (stationary, endemic, periodic, and chaotic). For the time-invariant model, we identify a transcritical and a Hopf bifurcation in the space of the human and snail infection parameters. The first corresponds to the occurrence of an endemic equilibrium, while the latter marks the transition to interannual periodic oscillations. We then investigate a more realistic time-varying model in which fertility of the intermediate host population is assumed to seasonally vary. We show that seasonality can give rise to a cascade of period-doubling bifurcations leading to chaos for larger, though realistic, values of the amplitude of the seasonal variation of fertility.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Multi-scale coarse-graining of non-conservative interactions in molecular liquids

A new bottom-up procedure for constructing non-conservative (dissipative and stochastic) interactions for dissipative particle dynamics (DPD) models is described and applied to perform hierarchical coarse-graining of a polar molecular liquid (nitromethane). The distant-dependent radial and shear frictions in functional-free form are derived consistently with a chosen form for conservative interactions by matching two-body force-velocity and three-body velocity-velocity correlations along the microscopic trajectories of the centroids of Voronoi cells (clusters), which represent the dissipative particles within the DPD description. The Voronoi tessellation is achieved by application of the K-means clustering algorithm at regular time intervals. Consistently with a notion of many-body DPD, the conservative interactions are determined through the multi-scale coarse-graining (MS-CG) method, which naturally implements a pairwise decomposition of the microscopic free energy. A hierarchy of MS-CG/DPD models starting with one molecule per Voronoi cell and up to 64 molecules per cell is derived. The radial contribution to the friction appears to be dominant for all models. As the Voronoi cell sizes increase, the dissipative forces rapidly become confined to the first coordination shell. For Voronoi cells of two and more molecules the time dependence of the velocity autocorrelation function becomes monotonic and well reproduced by the respective MS-CG/DPD models. A comparative analysis of force and velocity correlations in the atomistic and CG ensembles indicates Markovian behavior with as low as two molecules per dissipative particle. The models with one and two molecules per Voronoi cell yield transport properties (diffusion and shear viscosity) that are in good agreement with the atomistic data. The coarser models produce slower dynamics that can be appreciably attributed to unaccounted dissipation introduced by regular Voronoi re-partitioning as well as by larger numerical errors in mapping out the dissipative forces. The framework presented herein can be used to develop computational models of real liquids which are capable of bridging the atomistic and mesoscopic scales.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Spectroscopy imaging and analysis of live cells

Disclosed herein are systems, methods, systems and devices for measurement and visualization of chemical dynamics in living cells or tissues for diagnostic pathology. Devices can be open- or closed-channel microfluidic membrane devices for long-term IR spectroscopy of live adherent cells and ultimately for rapidly identifying time-dependent spectral features indicative of chemical abnormality in individual cells.

Holman, Hoi-Ying N.↗

DOE OSTI2016

Understanding the representativeness of FLUXNET for upscaling carbon flux from eddy covariance measurements

Eddy covariance data from regional flux networks are direct in situ measurement of carbon, water, and energy fluxes and are of vital importance for understanding the spatio-temporal dynamics of the the global carbon cycle. FLUXNET links regional networks of eddy covariance sites across the globe to quantify the spatial and temporal variability of fluxes at regional to global scales and to detect emergent ecosystem properties. This study presents an assessment of the representativeness of FLUXNET based on the recently released FLUXNET2015 data set. We present a detailed high resolution analysis of the evolving representativeness of FLUXNET through time. Results provide quantitative insights into the extent that various biomes are sampled by the network of networks, the role of the spatial distribution of the sites on the network scale representativeness at any given time, and how that representativeness has changed through time due to changing operational status and data availability at sites in the network. To realize the full potential of FLUXNET observations for understanding emergent ecosystem properties at regional and global scales, we present an approach for upscaling eddy covariance measurements. Informed by the representativeness of observations at the flux sites in the network, the upscaled data reflects the spatio-temporal dynamics of the carbon cycle captured by the in situ measurements. In conclusion, this study presents a method for optimal use of the rich point measurements from FLUXNET to derive an understanding of upscaled carbon fluxes, which can be routinely updated as new data become available, and direct network expansion by identifying regions poorly sampled by the current network.

58 GEOSCIENCES↗

DOE OSTI2025

Enabling Command-and-Control in Advanced In Situ Workflows

Scientific discovery is progressing towards autonomous science with the combination of scientific instruments, high-performance computing, and artificial intelligence in complex workflows. This evolution introduces new requirements for managing scientific workflows, including feedback loops, near real-time constraints, and the ability to dynamically control workflow execution. In situ workflows that analyze and visualize data as it is generated are well-suited to satisfy stringent time constraints and their iterative nature offers greater opportunities for command-and-control. However, only a few of the many workflow management systems available have been specifically designed to manage in situ workflows and often lack support for automated feedback loops that allow analysis and visualization components to interact with the main scientific data producer. To address this need, we present in this paper how to add command-and-control capabilities to a workflow management system. We identify the functional design requirements of such a command-and-control system, detail its architecture, interface, and core mechanisms, and illustrate how advanced in situ workflows can leverage command-and-control in three use cases: graceful termination with checkpoint, dynamic and adaptive data reduction, and event-triggered analysis.

Mehta, Kshitij [ORNL] (ORCID:0000000297149981)↗

DOE OSTI2020

Quantum Versus Classical Switching Dynamics of Driven Dissipative Kerr Resonators

Here, we report a first-principles study of the driven dissipative dynamics for Kerr oscillators in the mesoscopic regime. This regime is characterized by large Kerr nonlinearity, realized here using the nonlinear kinetic inductance of a large array of Josephson junctions. The experimentally measured nonlinear resonance lineshapes of the junction array modes show significant deviations from steady-state numerical predictions, and necessitate time-dependent numerical simulations indicative of strong measurement-induced dephasing in the system arising from the large cross-Kerr effect between array modes. Analytical and numerical calculations of switching rate corroborate this by showing the emergence of a slow time scale, which is much longer than the linear decay rate and is set by fluctuation-induced switching times in the bistable regime. Furthermore, our analysis shows that the usual quantum-activated escape treatment is inadequate for prediction of the switching rates at large frequency shifts caused by strong nonlinearities, necessitating a quantum treatment that utilizes the full system Liouvillian. Based on our analysis, we identify a universal crossover parameter that delineates the regimes of validity of semiclassical and quantum descriptions, respectively. Our work shows how dynamical switching effects in strongly nonlinear systems provide a platform to study quantum-to-classical transitions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

Tuning and Verification of an Internal Flooding Model for Dynamic PRA

In probabilistic risk assessment (PRA), the likelihoods and consequences of basic events are combined to determine possible system level outcomes and the likelihood of each outcome given an initial event. Both the consequences and likelihoods of basic events may be informed by the use of mathematical models or experimental data regarding the phenomena of interest. In either case, the impact of uncertainties on the results need to be evaluated. If a model is used to predict the evolution of an initiating event, uncertainty quantification can be computationally challenging for complex phenomena with many epistemic (e.g., model) uncertainties. In this work, a reduced order model is introduced for the flooding analysis of a multi-room building at a nuclear power plant under uncertainties which can require long run times using high fidelity computer models. The reduced order model focuses on macro-level transfer of water between rooms and tracks the water level within each room. In order to verify the model's fidelity, its results for the phenomena involved in a scenario of interest are compared to those of a computational fluid dynamics (CFD) code, which are taken to represent reality. This work does not focus on the overall fidelity of the flooding model, as the goal of the project for which it was developed is to develop a methodology rather than to analyze a particular case. The focus instead is on the tunability and verifiability of the reduced order model for relevant physical measures. In analyzing a particular case, the model may be required to incorporate more realistic description of phenomena; however, the procedure described in this work may be used to verify its performance as well. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

Unlocking hidden information in sparse small-angle neutron scattering measurements

Hypothesis Small-Angle Neutron Scattering (SANS) is a powerful technique for studying soft matter systems such as colloids, polymers, and lyotropic phases, providing nanoscale structural insights. However, its effectiveness is limited by low neutron flux, leading to long acquisition times and noisy data. Here, we hypothesize that Bayesian statistical inference using Gaussian Process Regression (GPR) can reconstruct high-fidelity scattering data from sparse measurements by leveraging intensity smoothness and continuity. Experiments and Simulations The method was benchmarked computationally and validated through SANS experiments on various soft matter systems, including wormlike micelles, colloidal suspensions, polymeric structures, and lyotropic phases. GPR-based inference was applied to both experimental and synthetic data to evaluate its effectiveness in noise reduction and intensity reconstruction. Findings GPR significantly enhances SANS data quality and therefore reducing measurement times by up to two orders of magnitude. This cost-effective approach maximizes experimental efficiency, enabling high-throughput studies and real-time monitoring of dynamic systems. It is particularly beneficial for weakly scattering and time-sensitive studies. Beyond SANS, this framework applies to other low-SNR techniques, including laboratory-based small-angle X-ray scattering and various dynamical scattering methods. Furthermore, it offers transformative potential for compact neutron sources, enhancing their viability for structural analysis in resource-limited settings.

Small angle neutron scattering↗

DOE OSTI2025

Temperature Evolution of the Activation Barriers Leads to Meyer−Neldel Rules for Structural Relaxation and Transport in Polymers

Understanding activation barriers controlling structural relaxation in glass-forming liquids, molecular transport, and ionic conductivity in amorphous polymers is a grand challenge of fundamental scientific and materials engineering interest across disciplines. Over decades, intriguing but puzzling empirical correlations between the elementary time scale of activated barrier crossing and the apparent Arrhenius activation energy, the so-called Meyer−Neldel (MN) rules, have been discovered in diverse liquids and glasses. Here, in this study, we formulate and successfully apply a new experimental analysis and an explicitly dynamical theoretical framework which provides an understanding of the origin, validity, and failure of such correlations, that bridge and unify the three fields of structural relaxation, molecular transport, and ionic conductivity in liquids and quenched glasses. Distinct quasi-universal laws are predicted in equilibrated liquids and nonequilibrium glasses, consistent with experiments. Our analysis reveals that even if the relaxation appears Arrhenius over a limited temperature range, the physical activation barrier is generally temperature-dependent in polymeric systems even below glass transition temperature. In addition, we show that the approximate validity of classical MN rules hinges on a linear temperature dependence of this barrier and the temperature range probed in experiments. Our findings are relevant for controlling the activation barrier in functional soft polymeric materials relevant to molecular separations, barrier coatings, and charge transport, and also provide new constraints on the theoretical understanding of the mechanism underlying slow activated dynamics in glass-forming condensed matter.

Meyer-Neldel rules↗

DOE OSTI2014

Comparison of electrical capacitance tomography and gamma densitometer measurement in viscous oil-gas flows

Multiphase flow is a common occurrence in industries such as nuclear, process, oil and gas, food and chemical. A prior knowledge of its features and characteristics is essential in the design, control and management of such processes due to its complex nature. Electrical Capacitance Tomography (ECT) and Gamma Densitometer (Gamma) are two promising approaches for multiphase visualization and characterization in process industries. In two phase oil and gas flow, ECT and Gamma are used in multiphase flow monitoring techniques due to their inherent simplicity, robustness, and an ability to withstand wide range of operational temperatures and pressures. High viscous oil (viscosity > 100 cP) is of interest because of its huge reserves, technological advances in its production and unlike conventional oil (oil viscosity < 100 cP) and gas flows where ECT and Gamma have been previously used, high viscous oil and gas flows comes with certain associated concerns which include; increased entrainment of gas bubbles dispersed in oil, shorter and more frequent slugs as well as oil film coatings on the walls of flowing conduits. This study aims to determine the suitability of both devices in the visualization and characterization of high-viscous oil and gas flow. Static tests are performed with both devices and liquid holdup measurements are obtained. Dynamic experiments were also conducted in a 1 and 3 inch facility at Cranfield University with a range of nominal viscosities (1000, 3000 and 7500 cP). Plug, slug and wavy annular flow patterns were identified by means of Probability Mass Function and time series analysis of the data acquired from Gamma and ECT devices with high speed camera used to validate the results. Measured Liquid holdups for both devices were also compared.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Full-field quantitative visualization of shock-driven pore collapse and failure modes in PMMA

The dynamic collapse of pores under shock loading is thought to be directly related to hot spot generation and material failure, which is critical to the performance of porous energetic and structural materials. However, the shock compression response of porous materials at the local, individual pore scale is not well understood. This study examines, quantitatively, the collapse phenomenon of a single spherical void in PMMA at shock stresses ranging from 0.4 to 1.0 GPa. Using a newly developed internal digital image correlation technique in conjunction with plate impact experiments, full-field quantitative deformation measurements are conducted in the material surrounding the collapsing pore for the first time. The experimental results reveal two failure mode transitions as shock stress is increased: (i) the first in situ evidence of shear localization via adiabatic shear banding and (ii) dynamic fracture initiation at the pore surface. Numerical simulations using thermo-viscoplastic dynamic finite element analysis provide insights into the formation of adiabatic shear bands (ASBs) and stresses at which failure mode transitions occur. Further numerical and theoretical modeling indicates the dynamic fracture to occur along the weakened material inside an adiabatic shear band. Finally, analysis of the evolution of pore asymmetry and models for ASB spacing elucidate the mechanisms for the shear band initiation sites, and elastostatic theory explains the experimentally observed ASB and fracture paths based on the directions of maximum shear.

42 ENGINEERING↗

DOE OSTI2025

Diel partitioning in microbial phosphorus acquisition in the Sargasso Sea

The daily cycle of photosynthetic primary production at the base of marine food webs is often limited by the availability of scarce nutrients. Microbial competition for these scarce resources can be alleviated insofar as the intensity of nutrient uptake and assimilation activities are distributed heterogeneously across organisms over periodic input cycles. Recent analysis of community transcriptional dynamics in the nitrogen-limited subtropical North Pacific gyre revealed evidence of temporal partitioning of nitrogen uptake and assimilation between eukaryotic phytoplankton, cyanobacteria, and heterotrophic bacteria over day-night cycles. Here, we present results from a Lagrangian metatranscriptomic time series survey in the Sargasso Sea and demonstrate temporally partitioned phosphorus uptake in this phosphorus-limited environment. In the Sargasso, heterotrophic bacteria, eukaryotic phytoplankton, and cyanobacteria express genes for phosphorus assimilation during the morning, day, and dusk, respectively. In conclusion, these results support the generality of temporal niche partitioning as an emergent mechanism that can structure uptake of limiting nutrients and facilitate coexistence of diverse microbes in open ocean ecosystems.

biological oceanography↗

DOE OSTI2017

Failures of homogeneous and isotropic cosmologies in extended quasidilaton massive gravity

We analyze the extended quasidilaton massive gravity model around a Friedmann-Lemaître-Robertson-Walker cosmological background. We present a careful stability analysis of asymptotic fixed points. We find that the traditional fixed point cannot be approached dynamically, except from a perfectly fine-tuned initial condition involving both the quasidilaton and the Hubble parameter. A less-well examined fixed-point solution, where the time derivative of the zeroth Stückelberg field vanishes ${\stackrel{{}}{{\phi}}}^{0}=0$, encounters no such difficulty, and the fixed point is an attractor in some finite region of initial conditions. We examine the question of the presence of a Boulware-Deser ghost in the theory. We show that the additional constraint that generically allows for the elimination of the Boulware-Deser mode is only present under special initial conditions. We find that the only possibility corresponds to the traditional fixed point and the initial conditions are the same fine-tuned conditions that allow the fixed point to be approached dynamically.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Invisible QCD as Dark Energy

We account for the late time acceleration of the Universe by extending the Quantum Chromodynamics (QCD) color to a SU(3) invisible sector (IQCD). If the Invisible Chiral symmetry is broken in the early universe, a condensate of dark pions (dpions) and dark gluons (dgluons) forms. The condensate naturally forms due to strong dynamics similar to the Nambu–Jona-Lasinio mechanism. As the Universe evolves from early times to present times the interaction energy between the dgluon and dpion condensate dominates with a negative pressure equation of state and causes late time acceleration. We conclude with a stability analysis of the coupled perturbations of the dark pions and dark gluons.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

X-composer: enabling cross-environments in-situ workflows between HPC and cloud

As large-scale scientific simulations and big data analyses become more popular, it is increasingly more expensive to store huge amounts of raw simulation results to perform post-analysis. To minimize the expensive data I/O, "in-situ" analysis is a promising approach, where data analysis applications analyze the simulation generated data on the fly without storing it first. However, it is challenging to organize, transform, and transport data at scales between two semantically different ecosystems due to the distinct software and hardware difference. To tackle these challenges, we design and implement the X-Composer framework. X-Composer connects cross-ecosystem applications to form an "in-situ" scientific workflow, and provides a unified approach and recipe for supporting such hybrid in-situ workflows on distributed heterogeneous resources. X-Composer reorganizes simulation data as continuous data streams and feeds them seamlessly into the Cloud-based stream processing services to minimize I/O overheads. For evaluation, we use X-Composer to set up and execute a cross-ecosystem workflow, which consists of a parallel Computational Fluid Dynamics simulation running on HPC, and a distributed Dynamic Mode Decomposition analysis application running on Cloud. Our experimental results show that X-Composer can seamlessly couple HPC and Big Data jobs in their own native environments, achieve good scalability, and provide high-fidelity analytics for ongoing simulations in real-time.

Wang, Dali↗

DOE OSTI2017

The Role of Ocean Dynamical Thermostat in Delaying the El Niño–Like Response over the Equatorial Pacific to Climate Warming

The role of the ocean dynamics in the response of the equatorial Pacific Ocean to climate warming is investigated using both an atmosphere-ocean coupled climate system and its ocean component. Results show that the initial response (fast pattern) to an uniform heating imposed on to the ocean is a warming centered to the west of the dateline owing to the conventional ocean dynamical thermostat (ODT) mechanism in the eastern equatorial Pacific-a cooling effect arising from the up-gradient upwelling. In time, the warming pattern gradually propagates eastward, becoming more El Niño-like (slow pattern). The transition from the fast to the slow patterns is likely resulted from i) the gradual warming of the equatorial thermocline temperature, which is associated with the arrival of the relatively warmer extratropical waters advected along the subsurface branch of the subtropical cells (STC) and ii) the reduction of the STC strength itself. A mixed layer heat budget analysis finds that it is the total ocean dynamical effect rather than the conventional ODT that holds the key for understanding the pattern of the SST in the equatorial Pacific and that the surface heat flux works mainly to compensate the ocean dynamics. Further passive tracer experiments with the ocean component of the coupled system verify the role of the ocean dynamical processes in initiating a La Niña-like SST warming and in setting the pace of the transition to an El Niño-like warming and identify an oceanic origin for the slow eastern Pacific warming independent of the weakening trade wind.

54 ENVIRONMENTAL SCIENCES↗