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DOE OSTI2023

Efficient Integration of Algebraic Constraint for Exponential Time Integration

This work is a continuation of a previous project where the high efficiency of exponential integration methods for DRMHD systems was demonstrated. Often algebraic constraints must also be enforced for DRMHD systems of interest. Straightforward application of exponential methods to DRMHD equations with constraints leads to prohibitively computationally expensive methods. In this work, we propose new exponential schemes that allow the constraints to be removed from evaluation of exponential matrix functions which drastically reduces computational complexity by eliminating the need to perform computations enforcing constraints in exponential calculations while still preserving a high order of accuracy and allowing for a large time step even when the problem is stiff. This idea is similar to the W-methods and is achieved by carefully designing a method with the desired order of accuracy, even with an incomplete Jacobian matrix used as an argument of exponential-like functions. The constraints are accounted for by including them in the evaluation of the right-hand-side forcing function of the spatially discretized system. We study performance of the new methods on test problems and outline future research directions that this work opens.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

An Intercomparison of GCM and RCM Dynamical Downscaling for Characterizing the Hydroclimatology of California and Nevada

Abstract Dynamical downscaling is a widely used technique to properly capture regional surface heterogeneities that shape the local hydroclimatology. However, in the context of dynamical downscaling, the impacts on simulation fidelity have not been comprehensively evaluated across many user-specified factors, including the refinements of model horizontal resolution, large-scale forcing datasets, and dynamical cores. Two global-to-regional downscaling methods are used to assess these: specifically, the variable-resolution Community Earth System Model (VR-CESM) and the Weather Research and Forecasting (WRF) Model with horizontal resolutions of 28, 14, and 7 km. The modeling strategies are assessed by comparing the VR-CESM and WRF simulations with consistent physical parameterizations and grid domains. Two groups of WRF Models are driven by either the NCEP reanalysis dataset (WRF_NCEP) or VR-CESM7 results (WRF_VRCESM) to evaluate the effects of large-scale forcing datasets. The simulated hydroclimatologies are compared with reference datasets for key properties including total precipitation, snow cover, snow water equivalent (SWE), and surface temperature. The large-scale forcing datasets are critical to the WRF simulations of total precipitation but not surface temperature, controlled by the wind field and atmospheric moisture transport at the ocean boundary. No significant benefit is found in the regional average simulated hydroclimatology by increasing horizontal resolution refinement from 28 to 7 km, probably due to the systematic biases from the diagnostic treatment of rainfall and snowfall in the microphysics scheme. The choice of dynamical core has little impact on total precipitation but significantly determines simulated surface temperature, which is affected by the snow-albedo feedback in winter and soil moisture estimations in summer.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Designing the Protocols for Programmable Ammonia Catalysis

Programmable catalysis can provide a more energy-efficient and cost-effective route to enhancing commercial ammonia production, a key process in the advancement of renewable energy technologies and the manufacture of fertilizers and basic chemicals. This work explores the computational discovery of optimal forcing protocols to drive such dynamic catalysis models. By employing matrix-free time-stepper methods, coupled with an optimization approach, that integrates Bayesian optimization with a Bayesian continuation strategy to efficiently discover the periodic steady states of such periodically forced systems, we enable the discovery of complex optimal catalyst strain waveforms, while ensuring robust solver convergence. We demonstrate the flexibility of our approach to discover optimized forcing protocols under varying physical constraints on strain modulation or other catalyst operating parameters. We show that these can have a temporal structure more complex than simple step functions. In order to detect undesirable catalytic loops that may correlate with overall reduced performance, we perform a study using graph-theoretical analysis to investigate the dynamics of catalytic kinetic networks formed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Combining Eddy Covariance Towers, Field Measurements, and the MEMS 2 Ecosystem Model Improves Confidence in the Climate Impacts of Bioenergy With Carbon Capture and Storage

ABSTRACT Carbon dioxide removal technologies such as bioenergy with carbon capture and storage (BECCS) are required if the effects of climate change are to be reversed over the next century. However, BECCS demands extensive land use change that may create positive or negative radiative forcing impacts upstream of the BECCS facility through changes to in situ greenhouse gas fluxes and land surface albedo. When quantifying these upstream climate impacts, even at a single site, different methods can give different estimates. Here we show how three common methods for estimating the net ecosystem carbon balance of bioenergy crops established on former grassland or former cropland can differ in their central estimates and uncertainty. We place these net ecosystem carbon balance forcings in the context of associated radiative forcings from changes to soil N 2 O and CH 4 fluxes, land surface albedo, embedded fossil fuel use, and geologically stored carbon. Results from long term eddy covariance measurements, a soil and plant carbon inventory, and the MEMS 2 process‐based ecosystem model all agree that establishing perennials such as switchgrass or mixed prairie on former cropland resulted in net negative radiative forcing (i.e., global cooling) of −26.5 to −39.6 fW m −2 over 100 years. Establishing these perennials on former grassland sites had similar climate mitigation impacts of −19.3 to −42.5 fW m −2 . However, the largest climate mitigation came from establishing corn for BECCS on former cropland or grassland, with radiative forcings from −38.4 to −50.5 fW m −2 , due to its higher plant productivity and therefore more geologically stored carbon. Our results highlight the strengths and limitations of each method for quantifying the field scale climate impacts of BECCS and show that utilizing multiple methods can increase confidence in the final radiative forcing estimates.

Falvo, Grant [Department of Plant, Soil and Microb↗

DOE OSTI2021

Modeling Turbulence in Galactic Centers

Turbulence is a prevalent phenomenon in the interstellar medium, and in particular, the environment at the centers of galaxies. For example, detailed observations of the Milky Way’s Central Molecular Zone (CMZ) revealed that it has a complex and turbulent structure. Turbulence on galactic scales is often modeled using star formation and feedback. However, these effects do not appear to be sufficient for explaining the high-velocity dispersion observed in the CMZ, indicating that additional gas-stirring processes are likely to be operating. Here we introduce a proof-of-concept method to drive turbulence in gas that orbits under the influence of a galactic potential. Instead of relying on a particular physical mechanism, we have adopted a Fourier forcing module and have applied it using a smoothed particle hydrodynamics code. To test our method, we performed simulations of a simplistic model of the CMZ. Our turbulence injection method is capable of balancing the self-gravity of the gas, which allows us to run the simulations for long timescales and thereby follow the evolution of the CMZ. Our results show that turbulence induces a flocculent spiral pattern in our model, analogous to that found in galactic-scale simulations. Furthermore, we find that our turbulence injection method induces inward migration of gas, a result consistent with previous numerical simulations. We submit that this injection method is a promising new tool to simulate turbulence in galactic centers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Regulation of channel function due to physical energetic coupling with a lipid bilayer

Highlights: • Lipid membrane regulation of membrane protein functions has been addressed. • Energetics behind ion channel-membrane coupling phenomena has been investigated. • Charge based interactions stabilize peptide–lipid complex. • Screened Coulomb interaction model explains the energetics. • Van der Waals and electrostatic forces drive peptides and lipids to close proximity. - Abstract: Regulation of membrane protein functions due to hydrophobic coupling with a lipid bilayer has been investigated. An energy formula describing interactions between lipid bilayer and integral ion channels with different structures, which is based on the screened Coulomb interaction approximation, has been developed. Here the interaction energy is represented as being due to charge-based interactions between channel and lipid bilayer. The hydrophobic bilayer thickness channel length mismatch is found to induce channel destabilization exponentially while negative lipid curvature linearly. Experimental parameters related to channel dynamics are consistent with theoretical predictions. To measure comparable energy parameters directly in the system and to elucidate the mechanism at an atomistic level we performed molecular dynamics (MD) simulations of the ion channel forming peptide–lipid complexes. MD simulations indicate that peptides and lipids experience electrostatic and van der Waals interactions for short period of time when found within each other’s proximity. The energies from these two interactions are found to be similar to the energies derived theoretically using the screened Coulomb and the van der Waals interactions between peptides (in ion channel) and lipids (in lipid bilayer) due to mainly their charge properties. The results of in silico MD studies taken together with experimental observable parameters and theoretical energetic predictions suggest that the peptides induce ion channels inside lipid membranes due to peptide–lipid physical interactions. This study provides a new insight helping better understand of the underlying mechanisms of membrane protein functions in cell membrane leading to important biological implications.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

A Method to Capture Macroslip at Bolted Interfaces [PowerPoint]

Relative motion at bolted connections can occur for large shock loads as the internal shear force in the bolted connection overcomes the frictional resistive force. This macroslip in a structure dissipates energy and reduces the response of the components above the bolted connection. There is a need to be able to capture macroslip behavior in a structural dynamics model. A linear model and many nonlinear models are not able to predict marcoslip effectively. The proposed method to capture macroslip is to use the multi-body dynamics code ADAMS to model joints with 3-D contact at the bolted interfaces. This model includes both static and dynamic friction. The joints are preloaded and the pinning effect when a bolt shank impacts a through hole inside diameter is captured. Substructure representations of the components are included to account for component flexibility and dynamics. This method was applied to a simplified model of an aerospace structure and validation experiments were performed to test the adequacy of the method.

42 ENGINEERING↗

DOE OSTI2021

Evaluation of the Large-Scale and Regional Climatic Response Across North Africa to Natural Variability in Oceanic Modes and Terrestrial Vegetation Among the CMIP5 Models

Hydrologic variability is a serious threat to the poverty-stricken regions of North Africa. Meanwhile, the scientific community struggles to attribute these extreme climatic episodes to specific oceanic and land drivers. Prior modeling studies have not assessed simulated feedbacks over North Africa against an established observational benchmark, so their results are considered as untested, model-specific findings. The Coupled Model Intercomparison Project Phase Five (CMIP5) archive represents the state-of-the-art in climate projections, with most CMIP5 models now containing interactive vegetation phenology; however, there have been no studies to date of their simulated vegetation feedbacks. The capability of CMIP5 models at accurately simulating the forcing of both sea-surface temperature (SST) and regional leaf area index (LAI) anomalies on North African climate needs to be a key consideration in assessing the models’ overall credibility and determining appropriate model weighting for developing climate projections. The Generalized Equilibrium Feedback Assessment (GEFA) is a promising statistical method, which can be applied to either model output or observations, for isolating the local and remote impacts of individual oceanic or terrestrial forcings on regional climate. We performed a combined observational and modeling assessment of land-ocean-atmosphere interactions across the distinct ecological and moisture gradients of North Africa. We evaluated and demonstrated the reliability of the GEFA statistical method over North Africa using the Community Earth System Model (CESM), applied GEFA to observational data to quantify the observed forcing of ocean basin SST anomalies and regional LAI anomalies on North African climate, evaluated the CMIP5 models’ performance in terms of representing these key observed feedbacks, and formulated CMIP5 feedback performance metrics for weighting North African climate projections. Our study represented the first attempt to separate the observed roles of oceanic and vegetation feedbacks across North Africa, the first systematic assessment and intercomparison of land-ocean-atmosphere feedbacks in CMIP5, and the first exploration of vegetation feedbacks among CMIP5 models. The following work was accomplished. (1) The team generated 14 scientific publications and 30 presentations based on the DOE-funded research. (2) A stepwise version of the GEFA statistical method was developed in which unimportant forcings were dropped to increase the reliability of the results. (3) SGEFA was successfully validated through experiments with CESM in terms of its ability to isolate the atmospheric responses to individual oceanic or land forcings. (4) Observational evidence was revealed for the Sahel’s positive vegetation-rainfall feedback on the seasonal to interannual time scale, and it was attributed to a moisture recycling mechanism rather than an albedo mechanism. (5) An approach with SGEFA was developed in which the individual contributions of soil moisture versus vegetation forcings could be separated, revealing that the former forcing outweighed the latter for sub-Saharan Africa. (6) Tropical ocean temperatures were found to be key regulators of pan-tropical vegetation variability, especially for arid and semi-arid regions, including sub-Saharan Africa. (7) The CMIP5 models largely underestimated the importance of land feedbacks across the Sahel. (8) The general consensus among CMIP5 models indicates, for the late 21st century, a diminished seasonal predictability of sub-Saharan African regional climate and an elevated role of the land surface compared to oceanic drivers in regulating regional climate variability. (9) Land-ocean-atmosphere interactions were demonstrated to be key contributors to the seasonal predictability of African wildfire activity. (10) The El Djouf was determined to be of greater importance than the Bodélé depression in terms of providing trans-Atlantic dust transport to the Americas.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Security-Constrained Unit Commitment for Electricity Market: Modeling, Solution Methods, and Future Challenges

This paper summarizes the technical activities of the IEEE Task Force on Solving Large Scale Optimization Problems in Electricity Market and Power System Applications. This Task Force was established by the IEEE Technology and Innovation Subcommittee to first review the state-of-the-art of the security-constrained unit commitment (SCUC) business model, its mathematical formulation, and solution techniques in solving electricity market clearing problems. The Task Force then investigated the emerging challenges of future market clearing problems and presented efforts in building benchmark mathematical and business models.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2015

Dynamic tunneling force microscopy for characterizing electronic trap states in non-conductive surfaces

Dynamic tunneling force microscopy (DTFM) is a scanning probe technique for real space mapping and characterization of individual electronic trap states in non-conductive films with atomic scale spatial resolution. The method is based upon the quantum mechanical tunneling of a single electron back and forth between a metallic atomic force microscopy tip and individual trap states in completely non-conducting surface. This single electron shuttling is measured by detecting the electrostatic force induced on the probe tip at the shuttling frequency. In this paper, the physical basis for the DTFM method is unfolded through a physical model and a derivation of the dynamic tunneling signal as a function of several experimental parameters is shown. Experimental data are compared with the theoretical simulations, showing quantitative consistency and verifying the physical model used. The experimental system is described and representative imaging results are shown.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2018

Innovative thermal distillation method using solar heat localization

The thermal distillation uses energy to evaporate water and subsequently condense the vapor to liquid form. Waste energy from industrial processes, electricity, or solar energy are the examples of an input energy for thermal distillation systems. In this paper, we have designed, fabricated, and tested an eco-friendly and low- cost distillation system which uses solar heat localization for evaporation of water and later condense the vapor back to liquid as liquid water. The unique feature of this method is the high rate of evaporation when compared to other thermal solar distillation/desalination systems. In this method, the incoming heat is confined to the porous media where bottom layer acts a porous insulator. The capillary force in the porous structure pumps up the liquid water to the hot surface, within the porous medium, where liquid heats up and changes to vapor phase. Since there is no moving part in this method, and due to its independency to electricity, it a great candidate for deployment in remote areas that access to grid power is limited and maintenance is not feasible.

Jaladi, Divya↗

DOE OSTI2014

Augmented Lagrangian formulation of orbital-free density functional theory

We present an Augmented Lagrangian formulation and its real-space implementation for non-periodic Orbital-Free Density Functional Theory (OF-DFT) calculations. In particular, we rewrite the constrained minimization problem of OF-DFT as a sequence of minimization problems without any constraint, thereby making it amenable to powerful unconstrained optimization algorithms. Further, we develop a parallel implementation of this approach for the Thomas–Fermi–von Weizsacker (TFW) kinetic energy functional in the framework of higher-order finite-differences and the conjugate gradient method. With this implementation, we establish that the Augmented Lagrangian approach is highly competitive compared to the penalty and Lagrange multiplier methods. Additionally, we show that higher-order finite-differences represent a computationally efficient discretization for performing OF-DFT simulations. Overall, we demonstrate that the proposed formulation and implementation are both efficient and robust by studying selected examples, including systems consisting of thousands of atoms. We validate the accuracy of the computed energies and forces by comparing them with those obtained by existing plane-wave methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Isotopic gamma lines for identification of shielding materials

Identifying the constituting materials of concealed objects is crucial in a wide range of sectors, such as medical imaging, geophysics, nonproliferation, national security investigations, and so on. Existing methods face limitations, particularly when multiple materials are involved or when there are challenges posed by scattered radiation and large areal mass. Here we introduce a novel brute-force statistical approach for material identification using high spectral resolution detectors, such as HPGe. The method relies upon updated semianalytic formulae for computing uncollided flux from source of gamma radiation, shielded by a sequence of nested spherical or cylindrical materials. These semianalytical formulae make possible rapid flux estimation for material characterization via combinatorial search through all possible combinations of materials, using a high-resolution HPGe counting detector. An important prerequisite for the method is that the geometry of the objects is known (for example, from X-ray radiography). We demonstrate the viability of this material characterization technique in several use cases with both simulated and experimental data in spherical geometry.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

DOE OSTI2018

The evolution history of superalloy powders during hot consolidation and plastic deformation

Highlights: • Element segregations in a powder metallurgy superalloy at different states are identified. • The surface energy drives precipitation of oxides, carbides, and γ' particles on powder surface during hot consolidation. • Prior particle boundary structure is distorted and more uniformly refined grains are obtained after hot extrusion. - Abstract: Powder metallurgy superalloys are widely used to produce critical rotating parts in turbine engines. However, the issues like what is the driving force of precipitation on prior particle boundary (PPB) during consolidation and how the PPB structure evolves during plastic deformation still remain to be resolved. In this study, with the characterization of the microstructure evolution from powder, consolidation, to plastic deformation, the segregation of alloying elements on the particle boundaries at elevated temperature was analyzed by equilibrium thermodynamic calculations, and the distortion of PPB structure under large plastic deformation was quantitively simulated by finite element (FE) methods. The results indicated that surface energy serves as the main driving force of PPB precipitation and hot extrusion could distort the PPB structure and yield more uniformly refined grains.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Electromagnetic Analysis of ITER Electron Cyclotron Emission Model

The ITER electron cyclotron emission (ECE) diagnostic system is located at diagnostics shielding module 2 (DSM2), equatorial port 9 (EP9), to measure electron temperature profile and electron temperature fluctuations, and also assess nonthermal electron distributions via the oblique view. Therefore, ECE has both radial and oblique views with two hot sources for calibration and two couples of mirrors for two different optical views. It shall receive that the large electromagnetic (EM) loads up to 100-MN/m3 force density due to the eddy currents on the copper mirrors generated by the short transient plasma disruption. The simplified EM analysis model using magnetic field ( B ) data and flux variations (dB/dt) method based on the worst case of plasma disruption, MD_DW_EXP16MS_CATIII, has been developed to calculate the force and moments for each ECE component and support structure for EP9 DSM2 Bay2 and Bay3. The B and dB/dt methods use the constant B and dB/dt assumed for each local bay space, but the real B and dB/dt are basically varied along the radial direction of each bay. The complex global model with the local ECE components and support structure using Maxwell transient has been developed to do EM analysis to compare the results of the B and dB/dt models. The volumetric EM force density of the whole ECE components and support structure can be used for the subsequent structural analysis. In conclusion, combined with the thermal and nuclear loads and seismic and initial loads, the ECE integration analysis can be finalized for the operation case.

Fang, J. [Princeton Plasma Physics Laboratory (PPP↗

DOE OSTI2021

Improvement of Numerical Methods in Pronghorn

During the fiscal year of 2021, the finite-volume method (FVM) was deployed in Pronghorn to provide improved efficiency, stability, and accuracy for coarse-mesh, thermal-hydraulics problems. While the main goals of fiscal year 2021 were met, several issues emerged from the early deployment of the finite-volume method in Pronghorn. These issues were: The compressible and incompressible formulations that were implemented are inadequate for many nuclear reactor flow problems; Omission of terms accounting for the porosity and Darcy-Forchheimer body force discontinuities in the Rhie-Chow interpolation lead to oscillations in pressure and velocity at these discontinuities; The FVM lacks a correction for non-orthogonal grids for computing accurate pressure gradient leading to loss of accuracy in regions with skewed elements; The FVM currently uses a monolithic solver. Monolithic solvers have issues dealing with the saddle-point nature of the discretized fluid equations. The result are bad convergence if direct factorization is not used and large memory consumption when direct factorization is used. These four issues are addressed in this report. In particular, we report the completion of the following task: Implementation of a weakly compressible formulation in the MOOSE Navier-Stokes module; Implementation of Moukalled’s method for including body forces in the RCI. Additionally, we identified the need to smooth the porosity using Moukalled’s face-cell smoothing operator; Implementation of a non-orthogonal correction for the Green-Gauss gradient computation; Preliminary implementation of a SIMPLE segregated solver.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Contact resonances of U-shaped atomic force microscope probes

Recent approaches used to characterize the elastic or viscoelastic properties of materials with nanoscale resolution have focused on the contact resonances of atomic force microscope (CR-AFM) probes. The experiments for these CR-AFM methods involve measurement of several contact resonances from which the resonant frequency and peak width are found. The contact resonance values are then compared with the noncontact values in order for the sample properties to be evaluated. The data analysis requires vibration models associated with the probe during contact in order for the beam response to be deconvolved from the measured spectra. To date, the majority of CR-AFM research has used rectangular probes that have a relatively simple vibration response. Recently, U-shaped AFM probes have created much interest because they allow local sample heating. However, the vibration response of these probes is much more complex such that CR-AFM is still in its infancy. In this article, a simplified analytical model of U-shaped probes is evaluated for contact resonance applications relative to a more complex finite element (FE) computational model. The tip-sample contact is modeled using three orthogonal Kelvin-Voigt elements such that the resonant frequency and peak width of each mode are functions of the contact conditions. For the purely elastic case, the frequency results of the simple model are within 8% of the FE model for the lowest six modes over a wide range of contact stiffness values. Results for the viscoelastic contact problem for which the quality factor of the lowest six modes is compared show agreement to within 13%. These results suggest that this simple model can be used effectively to evaluate CR-AFM experimental results during AFM scanning such that quantitative mapping of viscoelastic properties may be possible using U-shaped probes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2013

NAMD - The Engine for Large-Scale Classical MD Simulations of Biomolecular Systems Based on a Polarizable Force Field (ALCF-2 Early Science Program Technical Report)

Large-scale Molecular dynamics (MD) simulation based on atomic models provide a powerful tool to understand the structure-dynamics-function relationships of important biological systems. Recent advances in computing power, especially in supercomputer, make MD simulation more and more popular in modern scientific community. However, the power of classical MD simulation has been limited mainly by the accuracy of the potential energy function and the efficiency of the dynamic algorithm enabling the adequate configurational sampling. This Early Science Project is aimed to make MD simulation method go beyond current limit using the leadership supercomputer Blue Gene/Q Mira. To address the issue of potential energy accuracy, classical Drude oscillator is developed to take into account the electronic polarizability in molecular systems. In order to develop and test the Drude polarizable force field for biomolecules, extensive MD simulations of typical polypeptides, lipids are needed. This requires efficient dynamic sampling algorithm that allows fast sampling. The sampling issue can be addressed by using advanced strategies based on multiple copies in order to enhance the sampling efficiency of brute-force MD. One such method is called replica-exchange MD (REMD).

Roux, Benoit↗