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At least 91 records · Page 5

Progress towards a fully 3D, thermodynamically-consistent, constitutive model for volume changes during crystallization and melting of semicrystalline polymers

A thermodynamically-consistent constitutive model for semicrystalline polymers has been developed that is capable of representing volume strains from crystallization and melting. The new model is targeted at representing the thermal strain behavior of polymeric photo-voltaic module polymer encapsulation which may undergo crystallization and melting in their service environments. In the model, a homogenized material point is represented by a Gibbs free energy incorporating contributions from the crystalline phase, the amorphous phase, and mixing terms.

36 MATERIALS SCIENCE↗

A wide-range thermodynamically consistent constitutive model for dynamic loading of partially saturated porous media

SUMMARY This paper presents a novel thermodynamically consistent constitutive model for partially saturated porous rocks across a wide range of conditions. The material states generated behind the shock wave from an explosive source can vary significantly, ranging from crushed and melted rock near the source to a poroelastic medium in the far field. In the model, rock strength is determined by the effective pressure, which is calculated using two independent equations of state: one for the solid rock and another for the pore fluid. The model accounts for shock-induced liquefaction resulting from fluid pressure buildup in the pore spaces near the explosive source. Simultaneously, it describes the increase in wave propagation speed due to elastic pore contraction in both dry and partially saturated rocks. This model is applied to investigate how fluid saturation affects the amplitude and shape of the generated waves, as well as the residual stress surrounding the cavity formed by spherical explosions.

Vorobiev, Oleg [Lawrence Livermore National Labora↗

The relationship between delta C-13 of organic matter and (CO2(aq)) in ocean surface water - Data from the JGOFS site in the northeast Atlantic Ocean and a model

Consistent with the hypothesis that plankton delta C-14 and (CO2(aq)) are inversely related, increases in both sinking and suspended particulate organic matter (POM) delta C-13 detected by the Joint Global Ocean Flux Study (JGOFS) were highly negatively correlated with mixed-layer (CO2(aq)). A model of plant delta C-13 by Farquhar et al. (1982) is adapted to show that under a constant phytoplankton demand for CO2 an inverse nonlinear suspended POM delta C-13 response to ambient (CO2(aq)) is expected. Differences between predicted and observed suspended POM delta C-13 vs. (CO2(aq)) trends and among observed relationships can be reconciled if biological CO2 demand is allowed to vary.

Rau, G. H.↗

Towards self-consistent integrated modeling of the tokamak pedestal, scrape-off layer, and divertor using SOLPS-ITER and EPED

A predictive, self-consistent integrated model of the tokamak edge plasma and neutral system has been developed and validated against experimental data from DIII-D, spanning from the divertor target and scrape-off layer to the top of the pedestal. The model uses the SOLPS-ITER fluid boundary plasma and neutral code to constrain the EPED prediction of the pedestal height and width by taking the separatrix temperature and density calculated from SOLPS as inputs to EPED. An empirical proxy function based on data from a subset of these discharges is then used to infer the ratio of density at the pedestal top to that at the separatrix based on the electron temperature at the divertor target. This allows the density at the top of the pedestal to be provided to EPED as well, so that knowledge of this quantity is no longer required a priori, while SOLPS radial transport coefficients are needed instead. The gas puff rate provided to SOLPS is then a primary model input for this forward model coupling (along with radial transport coefficients, which are kept fixed through each scan in this study). Comparisons with measurements from DIII-D density scans through a range of target conditions find significant pedestal pressure degradation as the density is increased towards detachment in three different divertor configurations, consistent with the experimental data in these ballooning-limited pedestal regimes.

core-edge integration↗

Consistent Space Runtime (CSPACER) v1.0

This software provides a runtime for communication-bound applications, especially with irregular communication patterns. The target programming abstraction for the runtime is the space consistency model, which defines consistency guarantees at the granularity of memory spaces. This model has relaxed consistency semantics that enables a wide range of runtime optimizations. The runtime leverages threading to accelerate communication primitives, especially collective operations. It also allows efficient pipelining of communication operations and enable constructing a consistent state of multiple unordered communication activities targeting a memory space. The runtime uses a reduced API design that decomposes complex communication primitives in traditional general-purpose runtime into a sequence of simpler steps. To improve the productivity of using this runtime, we provide communication patterns commonly used for regular scientific computing applications and irregular data analytics. These communication patterns offer skeletons for the integration with application computation to allow efficient overlap.

Ibrahim, Khaled↗

Time Variable Gravity modeling for Precise Orbits Across the TOPEX/Poseidon, Jason-l and Jason-2 Missions

Modeling of the Time Variable Gravity (TVG) is believed to constitute one of the the largest remaining source of orbit error for altimeter satellite POD. The GSFC operational TVG model consists of forward modeling the atmospheric gravity using ECMWF 6-hour pressure data, a GRACE derived 20x20 annual field to account for changes in the hydrology and ocean water mass, and linear rates for C20, C30, C40, based on 17 years of SLR data analysis (IERS 2003) using the EIGEN-GL04S1 (a GRACE+Lageos-based geopotential solution). Although the GSFC Operational model can be applied from 1987, there may be long-term variations not captured by these linear models, and more importantly the linear models may not be consistent with more recent surface mass trends due to global climate change, We have evaluated the impact of TVG in two different wavs: (1) by using the more recent EIGEN-6S gravity model developed by the GFZ/GRGS tearm, which consists of annual, semi-annual and secular changes in the coefficients to 50x50 determined over 8(?) years of GRACE+Lageos+GOCE data (2003-200?): (2) Application of 4x4 solutions developed from a multi satellite SLR+DORIS solution based on GGM03S that span the period from 1993 to 2011. We have evaluated the recently released EIGEN6s static and time-varying gravity field for Jason-2 (J2). Jason-I (J1), and TOPEX/Posiedon (TP) Precise Orbit Determination (POD) spanning 1993-2011. Although EIGEN6s shows significant improvement for J2POD spanning 2008 - 2011, it also shows significant degradation for TP POD from 1992. The GSFC 4x4 time SLR+DORIS-based series spans 1993 to mid 2011, and shows promise for POD. We evaluate the performance of the different TVG models based on analysis of tracking data residuals use of independent data such as altimeter crossovers, and through analysis of differences with internally-generated and externally generated orbits.

Zelensky, Nikita P.↗

Self consistent MHD modeling of the solar wind from coronal holes with distinct geometries

Utilizing an iterative scheme, a self-consistent axisymmetric MHD model for the solar wind has been developed. We use this model to evaluate the properties of the solar wind issuing from the open polar coronal hole regions of the Sun, during solar minimum. We explore the variation of solar wind parameters across the extent of the hole and we investigate how these variations are affected by the geometry of the hole and the strength of the field at the coronal base.

Stewart, G. A.↗

Deep energy-pressure regression for a thermodynamically consistent EOS model

Abstract In this paper, we aim to explore novel machine learning (ML) techniques to facilitate and accelerate the construction of universal equation-Of-State (EOS) models with a high accuracy while ensuring important thermodynamic consistency. When applying ML to fit a universal EOS model, there are two key requirements: (1) a high prediction accuracy to ensure precise estimation of relevant physics properties and (2) physical interpretability to support important physics-related downstream applications. We first identify a set of fundamental challenges from the accuracy perspective, including an extremely wide range of input/output space and highly sparse training data. We demonstrate that while a neural network (NN) model may fit the EOS data well, the black-box nature makes it difficult to provide physically interpretable results, leading to weak accountability of prediction results outside the training range and lack of guarantee to meet important thermodynamic consistency constraints. To this end, we propose a principled deep regression model that can be trained following a meta-learning style to predict the desired quantities with a high accuracy using scarce training data. We further introduce a uniquely designed kernel-based regularizer for accurate uncertainty quantification. An ensemble technique is leveraged to battle model overfitting with improved prediction stability. Auto-differentiation is conducted to verify that necessary thermodynamic consistency conditions are maintained. Our evaluation results show an excellent fit of the EOS table and the predicted values are ready to use for important physics-related tasks.

97 MATHEMATICS AND COMPUTING↗

Self-consistent integrated modeling of combined hybrid discharge-laser produced plasma devices for extreme ultraviolet metrology

Discharge- and laser-produced plasma (DLPP) devices are being used as light sources for extreme ultraviolet (EUV) generation. A key challenge for both, DPP and LPP, is achieving sufficient brightness to support the throughput requirements of nanometrology tools. To simulate the environment of a hybrid DLPP device and optimize the EUV output, we have developed an integrated HEIGHTS-DLPP computer simulation package. The package integrates simulation of two evolving plasmas (DPP and LPP) and includes modeling of a set of integrated self-consistent processes: external power source and plasma energy balance, plasma resistive magnetohydrodynamics, plasma heat conduction, detailed radiation transport (RT), and laser absorption and refraction. We simulated and optimized DLPP devices using Xe gas as a target material. We synchronized the external circuit parameters, chamber gas parameters, and laser beam temporal and spatial profiles to achieve maximum EUV output. The full 3D Monte Carlo scheme was integrated for detailed RT and EUV output calculations in Xe using more than 3600 spectral groups. The modeling results are in good agreement with Julich Forschungszentrum experimental data. Theoretical models, developed and integrated into the HEIGHTS package, showed wide capabilities and flexibility. In conclusion, the models and package can be used for optimization of the experimental parameters and settings, investigation of DLPP devices with complex design, analyzing the impact of integrated spatial effects and working timeline arrangement on the final EUV output, and EUV source size, shape, and angular distribution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Machine learning of consistent thermodynamic models using automatic differentiation

In this study, we propose a data-driven method to describe consistent equations of state (EOS) for arbitrary systems. Complex EOS are traditionally obtained by fitting suitable analytical expressions to thermophysical data. A key aspect of EOS is that the relationships between state variables are given by derivatives of the system free energy. In this work, we model the free energy with an artificial neural network and utilize automatic differentiation to directly learn the derivatives of the free energy. We demonstrate this approach on two different systems, the analytic van der Waals EOS and published data for the Lennard-Jones fluid, and we show that it is advantageous over direct learning of thermodynamic properties (i.e., not as derivatives of the free energy but as independent properties), in terms of both accuracy and the exact preservation of the Maxwell relations. Furthermore, the method implicitly provides the free energy of a system without explicit integration.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Implementation of a self-consistent slab model of bilayer structure in the SasView suite

Slab models are simple and useful structural descriptions which have long been used to describe lyotropic lamellar phases, such as lipid bilayers. Typically, slab models assume a midline symmetry and break a bilayer structure into three pieces, a central solvent-free core and two symmetric outer layers composed of the soluble portion of the amphiphile and associated solvent. This breakdown matches reasonably well to the distribution of neutron scattering length density and therefore is a convenient and common approach for the treatment of small-angle scattering data. Here, an implementation of this model within the SasView software suite is reported. The implementation is intended to provide physical consistency through the area per amphiphile molecule and number of solvent molecules included within the solvent-exposed outer layer. The proper use of this model requires knowledge of (or good estimates for) the amphiphile and solvent molecule volume and atomic composition, ultimately providing a self-consistent data treatment with only two free parameters: the lateral area per amphiphile molecule and the number of solvent molecules included in the outer region per amphiphile molecule. Here, the use of this code is demonstrated in the fitting of standard lipid bilayer data sets, obtaining structural parameters consistent with prior literature and illustrating the typical and ideal cases of fitting for neutron scattering data obtained using single or multiple contrast conditions. While demonstrated here for lipid bilayers, this model is intended for general application to block copolymers, surfactants, and other lyotropic lamellar phase structures for which a slab model is able to reasonably estimate the neutron scattering length density/electron-density profile of inner and outer layers of the lamellae.

36 MATERIALS SCIENCE↗

NICER Observes a Secondary Peak in the Decay of a Thermonuclear Burst from 4U 1608-52

We report for the first time below 1.5 keV, the detection of a secondary peak in an Eddington-limited thermonuclear X-ray burst observed by the Neutron Star Interior Composition Explorer (NICER) from the low-mass X-ray binary 4U 1608–52. Our time-resolved spectroscopy of the burst is consistent with a model consisting of a varying-temperature blackbody, and an evolving persistent flux contribution, likely attributed to the accretion process. The dip in the burst intensity before the secondary peak is also visible in the bolometric flux. Prior to the dip, the blackbody temperature reached a maximum of ≈3 keV. Our analysis suggests that the dip and secondary peak are not related to photospheric expansion, varying circumstellar absorption, or scattering. Instead, we discuss the observation in the context of hydrodynamical instabilities, thermonuclear flame spreading models, and reburning in the cooling tail of the burst.

Gaurava K. Jaisawal↗

Major facilitator family transporters specifically enhance caffeyl alcohol uptake during C‐lignin biosynthesis

The mode of transport of lignin monomers to the sites of polymerization in the apoplast remains controversial. C-Lignin is a recently discovered form of lignin found in some seed coats that is composed exclusively of units derived from caffeyl alcohol. RNA-seq and proteome analyses identified a number of transporters co-expressed with C-lignin deposition in the seed coat of Cleome hassleriana. Cloning and influx/efflux analysis assays in yeast identified two low-affinity transporters, ChPLT3 and ChSUC1, that were active with caffeyl alcohol but not with the classical monolignols p-coumaryl, coniferyl, and sinapyl alcohols, consistent with molecular modeling and docking studies. Expression of ChPLT3 in Arabidopsis seedlings enhanced root growth in the presence of caffeyl alcohol, and expression of ChPLT3 and ChSUC1 correlated with lignin C-unit content in hairy roots of Medicago truncatula. We present a model, consistent with phylogenetic and evolutionary considerations, whereby passive caffeyl alcohol transport may be supplemented by hitchhiking on secondary active transporters to ensure the synthesis of C-lignin, and inhibition of synthesis of G-lignin, in the apoplast.

59 BASIC BIOLOGICAL SCIENCES↗

Probalistic structural analysis methods for select space propulsion system structural components

A summary of the status of this five-year project which is now in its third year of research and development is presented. The goal of the project is the development of several methodologies for probabilistic structural modeling. Probabilistic structural modeling consists of stochastic models of material properties, part geometries, boundary conditions, as well as loading conditions. The current presentation focuses on one methodology - coupling of an advanced finite element structural analysis code with probabilistic modeling strategies. The essential algorithm developments for combining the finite element and probabilistic analysis methods are reported. The validity of the resulting probabilistic structural analysis method is confirmed through a series of test problems with exact results based on Monte Carlo simulations. Additionally, the applicability of the method to a Space Propulsion System (a turbine blade) is demonstrated for static stresses.

Cruse, T. A.↗

Effective thermoelastic and thermal properties of unidirectional fiber-reinforced composites and their sensitivity coefficients

Three-dimensional finite element models are used to assess the accuracy of the thermoelastic and thermal properties of unidirectional fiber-reinforced composites predicted by six different micromechanical models. The six models are: simple mechanics of materials type equations, fiber substructuring model, vanishing fiber diameter model, self-consistent model, Mori-Tanaka model, and method of cells. In addition, the finite element models are used to assess the accuracy of derivatives of the effective properties, with respect to each of the constituent material properties and fiber-volume ratio, computed using the six micromechanical models. The predictions of the micromechanical and finite element models for four advanced composite material systems are compared with experimental data. The results obtained in the present study show that the predictions of the Mori-Tanaka model and the method of cells are closer to those of the finite element models than those of all the other micromechanical models.

Noor, Ahmed K.↗

Consequences of adsorbate-adsorbate interactions for apparent kinetics of surface catalytic reactions

Lateral adsorbate interactions at catalyst surfaces are known to influence adsorption energies and reaction rates. Lattice-based kinetic Monte Carlo (kMC) simulations are able to capture these influences, but such models are typically parameterized for a specific reaction network and catalyst surface. Here we report kMC simulations to probe the influence of lateral interactions on simulated rates, rate orders, apparent activation energies, and Sabatier plots. We construct a simple, two-step reaction network involving a single adsorbate and rate- limiting diatomic dissociation, employ a generic repulsive lateral interaction model consistent with known adsorbate-adsorbate interactions on metal surfaces, and a rate model consistent with known Brønsted-Evans-Polyani relationships for diatomic dissocations. Furthermore, we juxtapose reaction kinetics over a wide range of reaction conditions and catalyst binding energies, as a function of interaction strength. We find that at a given zero-coverage binding energy and external conditions, adsorbate coverage decreases monotonically with increasing interaction strength, but absolute rates can vary linearly or nonlinearly. Interactions flatten the Sabatier volcano and shift the maximum towards stronger binding. Influences on apparent rate orders and activation energies are modest and are sensitive to interaction-induced adsorbate ordering. Model predictions are sensitive to lattice size effects at high coverages. The results, modelled for a simple reaction system, highlight the generic consequences of lateral interactions and guidance for identifying their signatures in observed kinetics.

kinetic Monte Carlo↗

A NASTRAN DMAP alter for the coupling of modal and physical coordinate substructures

A method is described to derive a generalized coordinate model consisting of flexible cantilever modes and rigid body modes from a physical coordinate model using a direct matrix abstraction procedure alter to rigid format 3. This model can readily be coupled to other substructures using modal synthesis techniques. It allows the use of a reduced size model for structural analyses while maintaining the capability of recovering the accelerations, forces, stresses, etc., from the original, large, complex model. This output recovery is accomplished with the use of a loads transformation matrix which relates the output parameters to the modal coordinate accelerations. In addition, a method is described to synthesize structural models consisting of hybrid coordinates for use in dynamic response analyses where one structure is described using physical coordinates and the other using generalized modal coordinates.

Wilson, T. L.↗

Correcting the PFNS for more consistent fission modeling

For FY20, we had a deliverable to write a report detailing efforts to simultaneously evaluate both the prompt neutron multiplicity, $\overline{ν}$, and the prompt neutron fission neutron spectrum, PFNS, using CGMF. CGMF is the LANL-developed fission fragment decay code that consistently evaporates prompt neutrons and γ rays using the Hauser-Feshbach statistical theory of compound reactions. The decay begins by constructing the initial conditions of the fission fragments, then decaying each one from the excited state by neutrons and γ rays, conserving energy, momentum, spin, and parity in each step of the emission. The initial conditions of the fragments, along with the multiplicity, energy, and direction of each emitted neutron or γ ray, are recorded, allowing for the full reconstruction of the fission event. These event histories allow us to reconstruct average quantities, as well as correlations between observables, that can be compared with experimental or evaluated data. In that initial report, although there was already a favorable comparison between $\overline{ν}$ from CGMF, experiment, and the current ENDF/B-VIII.0 evaluation, we showed that there was still significant work to be done to improve the PFNS from CGMF. Historically, the PFNS is calculated too soft by Hauser-Feshbach fission models, and CGMF is no exception. The incorrect shape presents a significant challenge in fission modeling, including for our understanding of the fission process and for our ability to consistently calculate and predict a variety of prompt fission observables (such as fission fragment initial conditions, neutron and γ-ray multiplicities and energies, and the correlations between all observables). In our companion report, we detail our success in using CGMF to evaluate $\overline{ν}$. Although not included in the optimization explicitly, we also keep the initial conditions of the fission fragments physical, along with reproducing reasonably well the neutron multiplicity distribution. As we would expect from the sensitivities calculations from, the average neutron energies change very little from the $\overline{ν}$ optimization along with the PFNS (as will be shown in Sec. 2.6). The conclusion was that the global and statistical models would have to be investigated instead of just the fission fragment initial conditions (as is sufficient for $\overline{ν}$). This report details those efforts.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗