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Improved Plate and Beam Models for Thermoviscoelastic Constitutive Modeling of Composites

The effective properties of composites are influenced by the time-dependent behavior of polymer matrices very sensitive to changes in temperature. Improved plate and beam models are required to efficiently design, and simulate composite structures when the long-term performance of large anisotropic composite structures is the matter of interest. In this work, mechanics of structure genome (MSG) is used to con-struct linear thermoviscoelastic plate and beam models that can homogenize three-dimensional heterogeneous materials made of constituents with time- and temperature-dependent behavior. The formulation derives the transient strain energy based on integral formulation for thermorheologically simple materials subject to finite temperature changes with the restriction that the strain is small. The reduced time parameter is introduced to relate the time-temperature dependency of the anisotropic material by means of master curves at reference conditions. The new formulation has been implemented in SwiftCompTM, a general-purpose multiscale constitutive modeling code based on MSG. Experimental data and three-dimensional direct numerical simulations of thin-ply high-strain composites (TP-HSC) using a commercial finite element analysis (FEA) package are conducted to verify the accuracy of SwiftCompTM results. The paper also analyzes the relationship between the shift factor of the polymer matrix and the temperature dependencies of the effective beam properties.

Finite element analysis↗
DOE OSTI2017

Cloud-resolving model intercomparison of an MC3E squall line case: Part I-Convective updrafts: CRM Intercomparison of a Squall Line

A constrained model intercomparison study of a mid-latitude mesoscale squall line is performed using the Weather Research & Forecasting (WRF) model at 1-km horizontal grid spacing with eight cloud microphysics schemes, to understand specific processes that lead to the large spread of simulated cloud and precipitation at cloud-resolving scales, with a focus of this paper on convective cores. Various observational data are employed to evaluate the baseline simulations. All simulations tend to produce a wider convective area than observed, but a much narrower stratiform area, with most bulk schemes overpredicting radar reflectivity. The magnitudes of the virtual potential temperature drop, pressure rise, and the peak wind speed associated with the passage of the gust front are significantly smaller compared with the observations, suggesting simulated cool pools are weaker. Simulations also overestimate the vertical velocity and Ze in convective cores as compared with observational retrievals. The modeled updraft velocity and precipitation have a significant spread across the eight schemes even in this strongly dynamically-driven system. The spread of updraft velocity is attributed to the combined effects of the low-level perturbation pressure gradient determined by cold pool intensity and buoyancy that is not necessarily well correlated to differences in latent heating among the simulations. Variability of updraft velocity between schemes is also related to differences in ice-related parameterizations, whereas precipitation variability increases in no-ice simulations because of scheme differences in collision-coalescence parameterizations.

Fan, Jiwen↗
DOE OSTI2019

Ecosystem Controls on Methylmercury Production by Periphyton Biofilms in a Contaminated Stream: Implications for Predictive Modeling

Periphyton biofilms produce a substantial fraction of the overall monomethylmercury (MMHg) flux in East Fork Poplar Creek, an industrially contaminated, freshwater creek in Oak Ridge, Tennessee. We examined periphyton MMHg production across seasons, locations, and light conditions using mercury stable isotopes. Methylation and demethylation rate potentials (km, trans av and kd, trans av, respectively) were calculated using a transient availability kinetic model. Light exposure and season were significant predictors of km, trans av, with greater values in full light exposure and in the summer. Season, light exposure, and location were significant predictors of kd, trans av, which was highest in dark conditions, in the spring, and at the upstream location. Light exposure was the controlling factor for net MMHg production, with positive production for periphyton grown under full light exposure and net demethylation for periphyton grown in the dark. Ambient MMHg and km, trans av were significantly correlated. Transient availability rate potentials were 15 times higher for km and 9 times higher for kd compared to full availability rate potentials (km, full av and kd, full av) calculated at 1 d. No significant model for the prediction of km, full av or kd, full av could be constructed using light, season, and location. In addition, there were no significant differences among treatments for the full availability km, full av, kd, full av, or net MMHg calculated using the full availability rate potentials. km, full av was not correlated with ambient MMHg concentrations. The present results underscore the importance of applying transient availability kinetics to MMHg production data when estimating MMHg production potential and flux.

Schwartz, Grace E.↗
DOE OSTI2013

Climate Model Response from the Geoengineering Model Intercomparison Project (GeoMIP)

Solar geoengineering—deliberate reduction in the amount of solar radiation retained by the Earth—has been proposed as a means of counteracting some of the climatic effects of anthropogenic greenhouse gas emissions. We present results from Experiment G1 of the Geoengineering Model Intercomparison Project, in which 12 climate models have simulated the climate response to an abrupt quadrupling of CO2 from preindustrial concentrations brought into radiative balance via a globally uniform reduction in insolation. Models show this reduction largely offsets global mean surface temperature increases due to quadrupled CO2 concentrations and prevents 97% of the Arctic sea ice loss that would otherwise occur under high CO2 levels but, compared to the preindustrial climate, leaves the tropics cooler (-0.3 K) and the poles warmer (+0.8 K). Annual mean precipitation minus evaporation anomalies for G1 are less than 0.2mmday-1 in magnitude over 92% of the globe, but some tropical regions receive less precipitation, in part due to increased moist static stability and suppression of convection. Global average net primary productivity increases by 120% in G1 over simulated preindustrial levels, primarily from CO2 fertilization, but also in part due to reduced plant heat stress compared to a high CO2 world with no geoengineering. All models show that uniform solar geoengineering in G1 cannot simultaneously return regional and global temperature and hydrologic cycle intensity to preindustrial levels.

climate↗
DOE OSTI2013

Modeling the Effects of Irrigation on Land Surface Fluxes and States over the Conterminous United States: Sensitivity to Input Data and Model Parameters

Previous studies on irrigation impacts on land surface fluxes/states were mainly conducted as sensitivity experiments, with limited analysis of uncertainties from the input data and model irrigation schemes used. In this study, we calibrated and evaluated the performance of irrigation water use simulated by the Community Land Model version 4 (CLM4) against observations from agriculture census. We investigated the impacts of irrigation on land surface fluxes and states over the conterminous United States (CONUS) and explored possible directions of improvement. Specifically, we found large uncertainty in the irrigation area data from two widely used sources and CLM4 tended to produce unrealistically large temporal variations of irrigation demand for applications at the water resources region scale over CONUS. At seasonal to interannual time scales, the effects of irrigation on surface energy partitioning appeared to be large and persistent, and more pronounced in dry than wet years. Even with model calibration to yield overall good agreement with the irrigation amounts from the National Agricultural Statistics Service (NASS), differences between the two irrigation area datasets still dominate the differences in the interannual variability of land surface response to irrigation. Our results suggest that irrigation amount simulated by CLM4 can be improved by (1) calibrating model parameter values to account for regional differences in irrigation demand and (2) accurate representation of the spatial distribution and intensity of irrigated areas.

CLM4↗
DOE OSTI2019

Quantitative Systems Pharmacology Models for a New International Cardiac Safety Regulatory Paradigm: An Overview of the Comprehensive In Vitro Proarrhythmia Assay In Silico Modeling Approach

As a relatively new discipline, quantitative systems pharmacology has seen a significant increase in the application and utility of drug development. One area that could greatly benefit from such an approach is in the proarrhythmia assessment of new drugs. The Comprehensive In Vitro Proarrhythmia Assay (CiPA) Initiative is a global public–private partnership project that has developed an integrated approach using mechanistic in silico models for proarrhythmia risk prediction. Progress to date has led to the formation of the International Council on Harmonisation Implementation Working Group to revise regulatory guidelines via the Questions-and-Answers process to address the best practices for proarrhythmia models and how they can impact clinical drug development. This article reviews the CiPA in silico model-development process, focusing on its unique development and validation strategy, and summarizes the lessons learned as consideration points for the ongoing implementation of CiPA-like in silico models in drug development.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Search for the Standard Model Higgs boson produced by vector-boson fusion and decaying to bottom quarks in $ \sqrt{s}=8 $ TeV pp collisions with the ATLAS detector

A search with the ATLAS detector is presented for the Standard Model Higgs boson produced by vector-boson fusion and decaying to a pair of bottom quarks, using 20.2 fb -1 of LHC proton-proton collision data at √s=8 TeV. The signal is searched for as a resonance in the invariant mass distribution of a pair of jets containing b-hadrons in vector-boson-fusion candidate events. The yield is measured to be -0.8 ± 2.3 times the Standard Model cross-section for a Higgs boson mass of 125 GeV. The upper limit on the cross-section times the branching ratio is found to be 4.4 times the Standard Model cross-section at the 95% confidence level, consistent with the expected limit value of 5.4 (5.7) in the background-only (Standard Model production) hypothesis.[Figure not available: see fulltext.]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

The Ghent Hybrid model in NuWro: a new neutrino single-pion production model in the GeV regime

Neutrino-induced single-pion production constitutes an essential interaction channel in modern neutrino oscillation experiments, with its products building up a significant fraction of the observable hadronic final states. Frameworks of oscillation analyses strongly rely on Monte Carlo neutrino event generators, which provide theoretical predictions of neutrino interactions on nuclear targets. Thus, it is crucial to integrate state-of-the-art single-pion production models with Monte Carlo simulations to prepare for the upcoming systematics-dominated landscape of neutrino measurements. In this work, we present the implementation of the Ghent Hybrid model for neutrino-induced single-pion production in the NuWro Monte Carlo event generator. The interaction dynamics includes coherently-added contributions from nucleon resonances and a non-resonant background, merged into the pythia branching predictions in the deep-inelastic regime, as instrumented by NuWro. This neutrino-nucleon interaction model is fully incorporated into the nuclear framework of the generator, allowing it to account for the influence of both initial- and final-state nuclear medium effects. We compare the predictions of this integrated implementation with recent pion production data from accelerator-based neutrino experiments. The results of the novel model show improved agreement of the generator predictions with the data and point to the significance of the refined treatment of the description of pion-production processes beyond the ∆ region.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Modeling of Impact Ionization and Charge Trapping in SuperCDMS HVeV Detectors

A model for charge trapping and impact ionization, and an experiment to measure these parameters is presented for the SuperCDMS HVeV detector. A procedure to isolate and quantify the main sources of noise (bulk and surface charge leakage) in the measurements is also describe. This sets the stage to precisely measure the charge trapping and impact ionization probabilities in order to incorporate this model into future dark matter searches.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

High Order Accurate Finite Difference Modeling of Seismo-Acoustic Wave Propagation in a Moving Atmosphere and a Heterogeneous Earth Model Coupled Across a Realistic Topography

Here, we develop a numerical method for simultaneously simulating acoustic waves in a realistic moving atmosphere and seismic waves in a heterogeneous earth model, where the motions are coupled across a realistic topography. We model acoustic wave propagation by solving the linearized Euler equations of compressible fluid mechanics. The seismic waves are modeled by the elastic wave equation in a heterogeneous anisotropic material. The motion is coupled by imposing continuity of normal velocity and normal stresses across the topographic interface. Realistic topography is resolved on a curvilinear grid that follows the interface. The governing equations are discretized using high order accurate finite difference methods that satisfy the principle of summation by parts. We apply the energy method to derive the discrete interface conditions and to show that the coupled discretization is stable. The implementation is verified by numerical experiments, and we demonstrate a simulation of coupled wave propagation in a windy atmosphere and a realistic earth model with non-planar topography.

58 GEOSCIENCES↗
DOE OSTI2018

Dynamic Model of Basic Oxygen Steelmaking Process Based on Multizone Reaction Kinetics: Modeling of Manganese Removal

In the earlier study, a dynamic model for the BOF process based on the multizone reaction kinetics has been developed. In the preceding part, the mechanism of manganese transfer in three reactive zones of the converter has been analyzed. The study predicts that temperature at the slag–metal reaction interface plays a major role in the Mn reaction kinetics. Further, mathematical treatments to simulate the transient rate parameters associated with each reaction interface have been developed. The model calculations of Mn removal rate obtained from different zones of the converter predicts that the first stage of the blow is dominated by the oxidation of Mn at the jet impact zone, albeit some additional Mn refining has been observed as a result of the oxidation of metal droplets in emulsion phase. The simulation result shows that the reversion of Mn from slag to metal primarily takes place at the metal droplet in the emulsion due to an increase in slag–metal interface temperature during the middle stage of blowing. In the final stage of the blow, the competition between simultaneous reactions in jet impact and emulsion zone controls the direction of mass flow of manganese. Further, the model prediction shows that the Mn refining in the emulsion is a strong function of droplet diameter and the residence time. Smaller sized droplets approach equilibrium quickly and thus contribute to a significant Mn conversion between slag and metal compared to the larger sized ones. The overall model prediction for Mn in the hot metal has been found to be in good agreement with two data sets obtained from different size converters reported in the literature.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Coupling a Cellular Automaton Model with a Finite Element Model for Simulating Deformation and Recrystallization of a Low-Carbon Micro-alloyed Steel During Hot Compression

This study simulated the dynamic recrystallization (DRX) of a 2.25Cr-1Mo-0.25V steel by coupling a cellular automaton (CA) method with a finite element (FE) model. A secondary development program (SDP) on DEFORM-2D was carried out and the stress strain response, dislocation density evolution and DRX were considered. In this way, an interaction between the microstructural evolution and the deformation behavior can be taken into account. The values of temperature, strain and strain rate from the FE analysis were passed to the CA model. In turn, the recrystallized grain size and volume fraction of DRX predicted by the CA model were passed back to the FE model, which influenced the flow stress. To validate the SDP, the predicted loads and flow stress were compared with the experimental values, which show a good agreement. Then, the SDP program was used to simulate the microstructural evolution. Morphological characteristic, recrystallized grain size and volume fraction of DRX were predicted and compared with experimental data. The results show that the comparison is in a good agreement, which indicates the SDP is reliable.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Combining a land surface model with groundwater model calibration to assess the impacts of groundwater pumping in a mountainous desert basin

The quantification of recharge and trans-valley underflow is needed in arid regions to estimate the impacts of new water withdrawals on the water table. However, for mountainous desert areas, such estimates are highly challenging, due to data scarcity, heterogeneous soils, and long residence times. Conventional assessment employs isolated groundwater models configured with simplified uniform estimates of recharge. Here, we employed a data-constrained surface-subsurface process model to provide an ensemble of spatially distributed recharge and underflow estimates using perturbed parameters. Then, the Model-Independent Parameter Estimation and Uncertainty Quantification (PEST) package was used to calibrate the aquifer hydraulic conductivity field in MODFLOW for this ensemble and reject implausible recharge values. This novel dual-model approach, broadly applicable to mountainous arid regions, was designed to maximally exploit available data sources. It can assimilate groundwater head observations, reject unrealistic parameters, and narrow the range of estimated drawdowns due to pumping. We applied this approach to the Chuckwalla basin in California, USA to determine natural recharge. Simulated recharge concentrates along alluvial fans at the mountain fronts and ephemeral washes where run-off water infiltrates. If an evenly distributed recharge was employed as in conventional studies, it would result in regional biases in estimated drawdown and larger uncertainty bounds. Here, we also note that the speed of groundwater recovery does not guarantee sustainability: heavy pumping induces large hydraulic gradients that initially recover quickly when pumping is halted, but the system may not ultimately recover to pre-pumping levels.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

In situ growth, structure, and real-time chemical reactivity of well-defined CeO x -Ru(0001) model surfaces

Ceria is an important material for chemical conversion processes in catalysis. Its intrinsic properties as a reducible oxide can be exploited to achieve catalytic selectivity and activity. However, numerous phenomenological characteristics of ceria remain unknown and its active nature is ever slowly being unraveled. Well defined models of ceria (111) are an important way to systematically study these properties and take advantage of new in situ methods that require pristine materials that allow for the interrogation of the most fundamental traits of this material. The ceria-Ru(0001) model is now the most well studied model surface with numerous aspects of its preparation, atomic structure and reactivity studied by several groups. The preparation of CeO x structures oriented with a (111) surface termination can be achieved through molecular beam deposition, facilitating the growth of well-defined nanostructures, microparticles, and films on the Ru(0001) surface. The growth mechanism exploits the epitaxial relationship between CeOx and Ru to form a carpet mode of well oriented layers of Osingle bondCesingle bondO. These models can be studied to unravel the atomic structure and the oxidation state (Ce 4+ and Ce 3+ ), as prepared and under redox conditions (reduction/oxidation) or with reaction using reactants (e.g., H 2 , methanol). Here, we present a discussion of these most recent observations pertaining to the growth mode, arrangement of atoms on the surface, characteristic chemical state, and redox chemistry of the CeO x -Ru surface. As a result, with insights from these studies we propose new strategies to further unravel the chemistry of ceria.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Experimental and kinetic analysis for particle scale modeling of a CuO-Fe 2 O 3 -Al 2 O 3 oxygen carrier during reduction with H 2 in chemical looping combustion applications [Experimental and kinetic analysis for particle scale modeling of a CuO-Fe 2 O 3 -Al 2 O 3 oxygen carrier during reduction with CO in chemical looping combustion applications]

A kinetic analysis of the H 2 reduction of a CuO-Fe 2 O 3 -Al 2 O 3 oxygen carrier in gas phase fueled Chemical Looping Combustion of synthesis gas was utilized to derive particle scale representation. An experimentally driven study was carried out to provide an array of operational data sets for kinetic modelling approaches. The impact of key operational variables on the kinetics of the novel oxygen carrier were examined, with emphasis on the application of reliable phenomena driven particle scale models to describe the reduction behavior. Due to the novel nature of the material, a series of experimental studies were carried out to provide a fundamental understanding of how the material changed as oxygen was depleted from the structure due to reduction with H 2 . This include quantification of the complex mixed metal oxide phase and changes due to lattice oxygen depletion. It was found that H 2 reduction occurs in a multistep process where CuFeAlO 4 → Cu 0+ + FeAl 2 O 4 → Cu 0+ + Fe 0+ + Al 2 O 3 as oxygen is depleted from the structure. This multistep process was successfully emulated through the use of a two interface Grainy pellet model in which reaction (kinetic) control was the main rate limiting step. This is validated through the examination of other potential rate limiting resistances. In conclusion, the model emulates changes in key operation variables with good accuracy.

42 ENGINEERING↗