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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Supporting ARPA-E Power Grid Optimization (Final Report)

Pacific Northwest National Laboratory (PNNL), Arizona State University (ASU), Georgia Institute of Technology (Georgia Tech), Los Alamos National Laboratory (LANL), National Renewable Energy Laboratory (NREL), Texas A&M University (TAMU), The University of Texas at Austin (UT), and the University of Wisconsin-Madison (UW-M) supported the ARPA-E Grid Optimization (GO) Competition by providing a common problem formulation, data format, datasets, evaluation mechanism, scoring, rules, and results that resulted in the awarding of $\$9.24$ million dollars to teams from academia, industry, and national labs for solving three sets of increasingly difficult non-linear, security- constrained AC Optimal Powerflow (AC-OPF) optimization problems in order to increase the efficiency of the US Electric Grid. It is estimated that a 1% increase in efficiency can save $\$1$ billion. Current industry practices typically use a linear DC model (DC-OPF) in order solve the OPF problem within the time constraints of the operation schedule. The GO Competition challenges the best power engineers, mathematicians, and computer scientists to make possible operational decisions based on accurate physical models. To accomplish this, the GO Competition created a series of Challenges and funded teams to produce the best solver. Challenge 1 was to solve the security constrained Alternating Current Optimal Power Flow (ACOPF) problem. Challenge 2 extended that to by adding adjustable transformer tap ratios, phase shifting transformers, switchable shunts, price-responsive demand, ramp rate constrained generators and loads, and fast-start unit commitment (UC). Furthermore, Challenge 2 was a maximization problem while Challenge 1 was a minimization problem. While Challenge 3 was being developed, the entrants were invited to find better solutions to the Challenge 2 synthetic datasets with no restrictions on time, hardware, or algorithms. The Challenge 2 solutions turned out to be very good. Challenge 3 expanded the Challenge 2 problem further by using multiperiod dynamic markets, including advisory models for extreme weather events, day-ahead markets, and the real-time markets with an extended look-ahead. These problems included active bid-in demand and topology optimization. Together the Challenges used nearly 30 million CPU hours. Since each team was working on the same problem, using the same data, and running on the same hardware, fair comparisons could be drawn as to the best solver. The datasets were varied enough, however, that the best solver for one dataset was not necessarily the best at another, so cumulative scores were used. The process was managed by the PNNL maintained website https://GOCompetition.energy.gov, where Entrants could find information about the problem, the data, the rules, submit their solver for evaluation, and see the scores of all the competing teams on a Leaderboard. Interest was world-wide but only American teams were eligible for prizes. The Competition has produced 34 journal articles 115 papers and been cited over 500 times in the literature, including 12 dissertations (4 from foreign countries; Columbia (2), Germany, and Italy) and 3 from the DOE ExaScale project. Software developed by Pearl Street Technologies for Challenges 1 and 2 is now deployed by Southwest Power Pool (SPP) and Midcontinent Independent Service Operator (MISO). Other teams have received inquiries from venture capitalists. Google DeepMind has thanked the Competition for making the datasets developed for the Competition public. They are using it to train machine learning models. The larger datasets have billions of unknowns to be solved for, but only a small percent matter in the final solution. Knowing what unknowns are important can dramatically speedup the solution.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Plasma Surface Interactions: Predicting the Performance and Impact of Dynamic PFC Surfaces

The objective of this project is to develop, and integrate, high-performance simulation tools capable of predicting plasma-facing component (PFC) operating lifetime and the impact of the evolving surface morphology of tungsten-based PFCs on plasma contamination, including the dynamic recycling of fuel species and tritium retention, in future magnetic fusion devices. Establishing a fundamental physical understanding and developing predictive capabilities of plasma-surface interactions (PSI) requires simultaneously addressing complex and diverse physics occurring over a wide range of length (Angstroms to meters) and time (femtoseconds to years) scales, as well as integrating extensive physical processes across the plasma–surface interface. This requires development of not only detailed physics models and computational strategies at each scale, but also algorithms and methods to couple them effectively in a way that can be robustly validated. Deploying these tools requires the continued development and coupling of leadership-scale computational codes to describe the boundary plasma and the evolving PFC surface, as well as a host of simulations that bridge disparate scales to address complex physical and computational issues at the plasma–surface interface in multi-component materials systems for magnetic fusion energy development beyond ITER.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Zigzag flow reactor for weekly thermochemical energy storage

This paper describes theoretical models and experimental performance of a novel Zigzag Flow Reactor (ZFR) for weekly thermochemical energy storage. The ZFR reduces redox-active metal oxide (MO x ) particles at high temperature (up to ~1100 °C) under inert gas sweep. A physical model demonstrates the approach to process equilibrium by minimizing the associated exergy destruction in a finite number of reaction steps, establishing the thermodynamic requirements for a practical reactor. The model results show several cost-relevant parameter tradeoffs, and the tradeoff analysis implies a cost-optimized set of boundary conditions. Numerical models and prototypes show that the ZFR enables significant gas phase homogenization while simultaneously enabling a customizable MO x residence time in the reactor, both key requirements for approaching an equilibrium process. A scaling model demonstrates the simplicity and affordability of sizing the ZFR to grid-scale levels, with fabrication costs at least five times lower than previously proposed scalable reactor concepts. As a result, a laboratory ZFR prototype achieved an energy storage density of ~90 Wh/kg with CaAl 0.2 Mn 0.8 O 3-δ as the MO x , at temperatures of ~850 °C in >10 h of total runtime.

Thermochemical energy storage↗
DOE OSTI2022

Idealized Simulations of the Tropical Climate and Variability in the Single Column Atmosphere Model (SCAM): Radiative-Convective Equilibrium

To explore the interactions among column processes in the Community Atmosphere Model (CAM), the single-column version of CAM (SCAM) is integrated for 1000 days in radiative-convective equilibrium (RCE) with tropical values of boundary conditions, spanning a parameter or configuration space of model physics versions (v5 vs. v6), vertical resolution (standard and 60 levels), sea surface temperature (SST), and some interpretation-driven experiments. The simulated time-mean climate is reasonable, near observations and RCE of a cyclic cloud-resolving model. Updraft detrainment in the deep convection scheme produces distinctive grid-scale structures in humidity and cloud, which also interact with radiative transfer processes. These grid artifacts average out in multi-column RCE results reported elsewhere, illustrating the nuts-and-bolts interpretability that SCAM adds to the hierarchy of model configurations. Multi-day oscillations of precipitation arise from descent of warm convection-capping layers starting near the tropopause, eventually reset by a burst of convective deepening. Experiments reveal how these oscillations depend critically on an internal parameter that controls the number of neutral buoyancy levels allowed for determining cloud top and computing dilute convective available potential energy in the deep convection scheme, and merely modified a little by disabling cloud-base radiation (heating of cloud base). This strong dependence of transient behavior in 1D on this parameter will be tested in the second part of this work, in which SCAM is coupled to a parameterized dynamics of two-dimensional, linearized gravity wave, and in the 3D simulations in future study.

Meteorology & Atmospheric Sciences↗
DOE OSTI2021

3D simulations of vertical displacement events in tokamaks: A benchmark of M3D-C 1 , NIMROD, and JOREK

In recent years, the nonlinear 3D magnetohydrodynamic codes JOREK, M3D-C1, and NIMROD developed the capability of modeling realistic 3D vertical displacement events (VDEs) including resistive walls. In this paper, a comprehensive 3D VDE benchmark is presented between these state-of-the-art codes. The simulated case is based on an experimental NSTX plasma but with a simplified rectangular wall. There are differences between the physics models and numerical methods, and the VDE evolution leads to sensitivities on the initial conditions that cannot be avoided as can be done in edge localized modes (ELM) and sawtooth simulations (due to the non-cyclical nature of VDEs). Nonetheless, the comparison serves to quantify the level of agreement in the relevant quantities used to characterize disruptions, such as the 3D wall forces and energy decay. The results bring confidence regarding the use of the mentioned codes for disruption studies, and they distinguish aspects that are specific to the models used (e.g., reduced vs full MHD models). Here, the simulations show important 3D fea- tures for a NSTX plasma, such as the self-consistent evolution of the halo current and the origin of the wall forces. In contrast to other reduced MHD models based on an ordering in the aspect ratio, the ansatz-based JOREK reduced MHD model allows capturing many aspects of the 3D dynamics even in the spherical tokamak limit considered here.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Validation of SAS4A/SASSYS-1 for Steady-State Single-Phase Natural Circulation

The development of numerical software for engineering applications requires the validation of the code against experimental benchmark datasets. To support the validation of SAS4A/SASSYS-1 in simulating the single-phase natural circulation within nuclear reactor systems, high-precision steady-state experiments are performed to capture single-phase natural circulation phenomena on an existing scaled facility with comprehensive instrumentation. Forced convection tests are designed precisely capturing the facility’s critical thermal-hydraulic parameters required for one-dimensional modeling, and a comprehensive single-phase natural circulation dataset is obtained with well-documented experimental uncertainty and facility description. Analysis and discussion based on the finalized dataset confirm the dataset’s ability in capturing dominant phenomena and address important physical interpretation of parameters. The dataset reported in this project provides a valuable benchmark resource for the validation of system analysis codes under single-phase natural circulation inside nuclear reactors. Validation of SAS4A/SASSYS-1 is then performed against the obtained benchmark dataset to confirm the capability of its physics model in simulating the steady-state single-phase natural circulation. The experimental facility is modeled in the candidate code. Solution verification is performed using Richardson-extrapolation-based estimators to quantify and restrict numerical errors from discretization. Numerical uncertainty originating from finite maximum pseudo-transient time is also quantified and restricted. Input uncertainty provided by the benchmark dataset is forward propagated through the candidate code, directly quantifying the simulation output in a Monte Carlo approach. The composition of the output uncertainty is further determined by the estimators of Sobol’ indices through a variance-based sensitivity analysis. With uncertainty quantified for each individual condition, detailed comparison between the simulation results and experimental data is performed covering the whole dataset, which shows consistent agreement for all important quantities. The validation activity reported in this project demonstrates that SAS4A/SASSYS-1 can predict the primary parameters with satisfactorily accuracy under steady-state single-phase natural circulation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

Gearbox bearing crack growth prognostics and uncertainty quantification with physics-informed machine learning

This paper introduces the extreme theory of functional connections (X-TFC), a physics-informed machine learning algorithm, and tailors it to estimate the remaining useful life (RUL) of wind turbine gearbox bearings experiencing fatigue crack growth. Unlike purely data-driven methods, X-TFC embeds a physics model, based on Head's theory in this work, into its training objective. The core of X-TFC is a random-projection single-layer neural network trained via an extreme learning machine, which requires only limited damage progression data and solves for output weights with a least-squares optimization algorithm. A composite loss function balances the network's fit to observed degradation data against the residuals of the governing crack growth differential equation, ensuring the learned damage trajectory remains physically plausible. When applied to a vibration-based health-index (HI) dataset measured during the growth of a crack on the inner ring of a high-speed bearing in a wind turbine gearbox (Bechhoefer and Dubé, 2020), X-TFC achieves near-zero prediction bias. Even when trained on only the first 10 %–20 % of the damage progression data, with sufficient physics weighting its predictions remain monotonic and smooth, delivering high prognosability and trendability. To quantify the epistemic uncertainty, we employ a Monte Carlo ensemble of independently initialized X-TFC models trained on noise-perturbed data, which yields confidence intervals around each RUL estimate and captures both model-parameter and epistemic uncertainty. In addition to a vibration-based HI, we demonstrate that the proposed framework can be directly applied to a supervisory control and data acquisition (SCADA) data-based HI (Eftekhari Milani et al., 2026) measured during similar wind turbine gearbox bearing crack faults, preserving its accuracy and interpretability. This extension shows the versatility of our approach, which is applicable to bearings of multiple gearbox manufacturers, models, and ratings using only SCADA data. By integrating domain knowledge with machine learning, X-TFC offers a rapid, reliable tool for crack prognostics. Its adaptability to other bearing failure modes, such as pitch bearing ring cracks, positions X-TFC as a powerful enabler of data-driven, physics-informed asset management in the wind energy sector and beyond.

17 WIND ENERGY↗
DOE OSTI2022

Physics Informed Neural Networks as Computational Physics Emulators

This report is a brief overview and evaluation of Physics Informed Neural Networks (PINNs). Karniadakis and co-workers, e.g., Karniadakis et al. (2021) assert that the PINNs approach integrates seamlessly both data and mathematical physics models, even in partially understood, uncertain and high-dimensional contexts. They further claim that PINNs are effective and efficient for ill-posed and inverse problems, and when combined with domain decomposition, are scalable to large problems and a tool to discover hidden physics. While they demonstrate the capabilities in specific academic instances, their overarching claims about PINNs seem to be an overstatement, at least at the current time. We have briefly considered a few of the limitations of PINNs in this investigation. It is not clear to us if the PINNs approach can ever be competitive with approaches that use specialized algorithms to achieve high-accuracy solutions of governing equations and other techniques that can combine observational data with such solutions. As an example of the latter, consistent with the principles of Bayesian inference, data assimilation, or more generally data-model fusion, is a process that fuses observational data typically with a computational model that respects certain constraints such as conservation laws. For example, improvements in observational network combined with data assimilation have been key in improving weather predictions over the past four decades Kalnay (2003).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

FullWave — A Full Wave Parallel Code for Modeling RF Fields in Hot Tokamak Plasma

FullWave is a computer code that simulates how radio-frequency (RF) waves travel and deposit energy in the hot plasma inside a fusion reactor. RF waves are used to heat the plasma and drive electrical current, which is essential for sustaining fusion reactions. The code uses a new algorithm that can handle much finer spatial detail than previous codes — more than 100 times finer — while running efficiently on national supercomputers. It incorporates a detailed physics model that captures subtle kinetic effects important for accurate prediction of wave behavior. Under this project, FullWave was extended to cover multiple RF frequency ranges relevant to present and future tokamaks, and validated against experimental parameters from the DIII-D tokamak at General Atomics. Results were published in peer-reviewed journal articles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Intermodel Spread in the Pattern Effect and Its Contribution to Climate Sensitivity in CMIP5 and CMIP6 Models

Radiative feedbacks depend on the spatial patterns of sea surface temperature (SST) and thus can change over time as SST patterns evolve—the so-called pattern effect. In this study, we investigate intermodel differences in the magnitude of the pattern effect and how these differences contribute to the spread in effective equilibrium climate sensitivity (ECS) within CMIP5 and CMIP6 models. Effective ECS in CMIP5 estimated from 150-yr-long abrupt4×CO2 simulations is on average 10% higher than that estimated from the early portion (first 50 years) of those simulations, which serves as an analog for historical warming; this difference is reduced to 7% on average in CMIP6. The (negative) net radiative feedback weakens over the course of the abrupt4×CO2 simulations in the vast majority of CMIP5 and CMIP6 models, but this weakening is less dramatic on average in CMIP6. For both ensembles, the total variance in the effective ECS is found to be dominated by the spread in radiative response on fast time scales, rather than the spread in feedback changes. Using Green’s functions derived from two AGCMs shows that the spread in feedbacks on fast time scales may be primarily due to differences in atmospheric model physics, whereas the spread in feedback evolution is primarily governed by differences in SST patterns. Intermodel spread in feedback evolution is well explained by differences in the relative warming in the West Pacific warm-pool regions for the CMIP5 models, but this relation fails to explain differences across the CMIP6 models, suggesting that a stronger sensitivity of extratropical clouds to surface warming may also contribute to feedback changes in CMIP6.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Improving the Performance of NEML2 with Modern Graph Compilation Backends

NEML2 vectorizes constitutive-model evaluation for large-scale multiphysics simulation, using PyTorch as its tensor backend so that a batch of material-point updates runs on CPU or GPU through a single implementation. In the two prior reports in this series it was a C++-native library, deployed through TorchScript tracing and just-in-time (JIT) compilation; it has since been rewritten from the ground up into a Python-native library deployed through Ahead-of-Time Inductor (AOTInductor), a modern PyTorch graph-compilation backend. The rewrite is driven by a persistent tension, not a language preference: NEML2 composes constitutive models at runtime from a registry of small, independently-authored pieces, and that flexibility is difficult to reconcile with the compile-time knowledge an efficient GPU kernel needs. This report documents the rewrite and the investment that accompanied it: the AOTInductor export pipeline that turns a Python-authored model into a portable, Python-free compiled artifact loadable from pure C++; the eager and compiled runtimes and the new implicit solver layer built on them; a head-to-head benchmark of legacy JIT against AOTInductor; the physics-model catalog and its worked examples; the developer tooling; and the corresponding overhaul of MOOSE’s NEML2 integration that lets MOOSE consume it. A central objective is to examine whether modern PyTorch graph-compilation backends are effective for MOOSE GPU integration. The benchmark answers directly: AOTInductor outperforms legacy JIT on every GPU scenario measured, by 1.0–4.5×. Modern graph-compilation backends are effective for MOOSE GPU integration, and AOTInductor specifically – not compilation in the abstract – is why.

Hu, Gary (Tianchen) [Argonne National Laboratory (↗
NASA NTRS2021

Machine Learning the COSMO Model for Predicting Thermodynamics of Electrolyte Mixtures

Bottom-up design of electrolyte mixtures for battery systems requires predicting macro thermodynamic properties from molecular constituents. For instance, molten salt electrolyte batteries require conditions far above room temperature to operate. Therefore, discovering mixtures with increasingly lower eutectic melting points is desirable. A model that can approximate chemical activity is a valuable tool to search through the vast compositional design space. Machine learning can predict properties of materials such as vibrational free energies, electronic energy gaps, and thermal conductivities. Moreover, they can learn physical models such as interatomic potentials. The COSMO-SAC model uses theory and empirical parameterization to predict liquid-vapor and liquid-solid properties using first-principles calculations. However, obtaining activity coefficients required for parameterizing the COSMO-SAC model is costly and limited to a select chemical space. In this work, we explored if machine learning methods could improve the COSMO-SAC model and bridge density functional theory calculations to liquid phase thermodynamic properties. Our data-driven approach uses existing databases for sigma-profiles of organic solvents and reconciles their methodological differences via ensemble averaging. First, an optimal machine learning model is constructed for each dataset. Our machine learning algorithms use the sigma-profile as an input feature to predict binary mixtures' activity coefficients using multi-output regression. Each dataset uses different choices of functionals, methods, and basis sets. Therefore, our ensemble model attempts to predict corrected activity coefficients given the combination of all the model outputs. The activity coefficients used for training are generated using the COSMO-SAC model. This approach enables the extraction of meaningful information from the existing datasets to improve the COSMO-SAC model for obtaining thermodynamic properties of electrolyte mixtures. With the liquid phase activities, we can identify electrolyte mixtures that meet desired phase equilibria conditions.

Thermodynamics↗
DOE OSTI2023

Understanding the fusion yield dependencies in OMEGA DT-layered implosion experiments using a physics-based statistical mapping model

Improving the performance of inertial confinement fusion implosions requires physics models that can accurately predict the response to changes in the experimental inputs. Good predictive capability has been demonstrated for the fusion yield using a statistical mapping of simulated outcomes to experimental data [Gopalaswamy et al., Nature 565(771), 581–586 (2019)]. In this paper, a physics-based statistical mapping approach is used to extract and quantify all the major sources of degradation of fusion yield for direct-drive implosions on the OMEGA laser. Here, the yield is found to be dependent on the age of the deuterium tritium fill, the ℓ = 1 asymmetry in the implosion core, the laser beam-to-target size ratio, and parameters related to the hydrodynamic stability. A controlled set of experiments were carried out where only the target fill age was varied while keeping all other parameters constant. The measurements were found to be in excellent agreement with the fill age dependency inferred using the mapping model. In addition, a new implosion design was created, guided by the statistical mapping model by optimizing the trade-offs between increased laser energy coupling at larger target size and the degradations caused by the laser beam-to-target size ratio and hydrodynamic instabilities. When experimentally performed, an increased fusion yield was demonstrated in targets with larger diameters.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Searching for leptoquarks at future muon colliders

A high energy muon collider can provide new and complementary discovery potential to the LHC or future hadron colliders. Leptoquarks are a motivated class of exotic new physics models, with distinct production channels at hadron and lepton machines. We study a vector leptoquark model at a muon collider with √s = 3, 14 TeV within a set of both UV and phenomenologically motivated flavor scenarios. We compute which production mechanism has the greatest reach for various values of the leptoquark mass and the coupling between leptoquark and Standard Model fermions. We find that we can probe leptoquark masses up to an order of magnitude beyond √s with perturbative couplings. Additionally, we can also probe regions of parameter space unavailable to flavor experiments. In particular, all of the parameter space of interest to explain recent low-energy anomalies in B meson decays would be covered even by a √s = 3 TeV collider.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

MFC 5.0: An exascale many-physics flow solver

Many problems of interest in engineering, medicine, and the fundamental sciences rely on high-fidelity flow simulation, making performant computational fluid dynamics solvers a mainstay of the open-source software community. Previous work MFC 3.0 was made a published, documented, and open-source solver via Bryngelson et al. Comp. Phys. Comm. (2021) with numerous physical features, numerical methods, and scalable infrastructure. MFC 5.0 is a significant update to MFC 3.0, featuring a broad set of well-established and novel physical models and numerical methods, as well as the introduction of GPU and APU (or superchip) acceleration. Here, we exhibit state-of-the-art performance and ideal scaling on the first two exascale supercomputers, OLCF Frontier and LLNL El Capitan. Combined with MFC’s single-accelerator performance, MFC achieves exascale computation in practice, and achieved the largest-to-date public CFD simulation at 200 trillion grid points as a 2025 ACM Gordon Bell Prize finalist. New physical features include the immersed boundary method, N-fluid phase change, Euler–Euler and Euler–Lagrange sub-grid bubble models, fluid-structure interaction, hypo- and hyper-elastic materials, chemically reacting flow, two-material surface tension, magnetohydrodynamics (MHD), and more. Numerical techniques now represent the current state-of-the-art, including general relaxation characteristic boundary conditions, WENO variants, Strang splitting for stiff sub-grid flow features, and low Mach number treatments. Weak scaling to tens of thousands of GPUs on OLCF Summit and Frontier and LLNL El Capitan achieves efficiencies within 5% of ideal to over 90% of their respective system sizes. Strong scaling results for a 16-times increase in device count show parallel efficiencies over 90% on OLCF Frontier. MFC’s software stack has undergone further improvements, including continuous integration, which ensures code resilience and correctness through over 300 regression tests; metaprogramming, which reduces code length while maintaining performance portability; and code generation for computing chemical reactions

Computational fluid dynamics↗
NASA NTRS2012

Diagnostic modeling of dimethylsulfide production in coastal water west of the Antarctic Peninsula

The rate of gross biological dimethylsulfide (DMS) production at two coastal sites west of the Antarctic Peninsula, off Anvers Island, near Palmer Station, was estimated using a diagnostic approach that combined field measurements from 1 January 2006 through 1 March 2006 and a one-dimensional physical model of ocean mixing. The average DMS production rate in the upper water column (0-60 m) was estimated to be 3.1 +/- 0.6 nM/d at station B (closer to shore) and 2.7 +/- 0.6 nM/d1 at station E (further from shore). The estimated DMS replacement time was on the order of 1 d at both stations. DMS production was greater in the mixed layer than it was below the mixed layer. The average DMS production normalized to chlorophyll was 0.5 +/- nM/d)/(mg cubic m) at station B and 0.7 +/- 0.2 (nM/d)/(mg/cubic m3) at station E. When the diagnosed production rates were normalized to the observed concentrations of total dimethylsulfoniopropionate (DMSPt, the biogenic precursor of DMS), we found a remarkable similarity between our estimates at stations B and E (0.06 +/- 0.02 and 0.04 +/- 0.01 (nM DMS / d1)/(nM DMSP), respectively) and the results obtained in a previous study from a contrasting biogeochemical environment in the North Atlantic subtropical gyre (0.047 =/- 0.006 and 0.087 +/- 0.014 (nM DMS d1)/(nM DMSP) in a cyclonic and anticyclonic eddy, respectively).We propose that gross biological DMS production normalized to DMSPt might be relatively independent of the biogeochemical environment, and place our average estimate at 0.06 +/- 0.01 (nM DMS / d)/(nM DMSPt). The significance of this finding is that it can provide a means to use DMSPt measurements to extrapolate gross biological DMS production, which is extremely difficult to measure experimentally under realistic in situ conditions.

Dimethylsulfide↗
DOE OSTI2025

Reduced Order Modeling conditioned on monitored features for response and error bounds estimation in engineered systems

Reduced Order Models (ROMs) form essential tools across engineering domains by virtue of their function as surrogates for computationally intensive digital twinning simulators. Although purely data-driven methods are available for ROM construction, schemes that allow to retain a portion of the physics tend to enhance the interpretability and generalization of ROMs. However, physics-based techniques can adversely scale when dealing with nonlinear systems that feature parametric dependencies. This study introduces a generative physics-based ROM that is suited for nonlinear systems with parametric dependencies and is additionally able to provide numerical error bounds associated with the respective estimates. A main contribution of this work is the conditioning of these parametric ROMs to features that can be derived from monitoring measurements, feasibly in an online fashion. This is contrary to most existing ROM schemes, which remain restricted to the prescription of the physics-based, and usually a priori unknown, system parameters. Our work utilizes conditional Variational Autoencoders to continuously map the required reduction bases to a feature vector extracted from limited output measurements, while additionally allowing for a probabilistic assessment of the ROM-estimated Quantities of Interest. An auxiliary task using a neural network-based parametrization of suitable probability distributions is introduced to re-establish the link with physical model parameters. We verify the proposed scheme on a series of simulated case studies incorporating effects of geometric and material nonlinearity under parametric dependencies related to system properties and input load characteristics.

Conditional VAEs↗
DOE OSTI2024

Dispersion Relations Alone Cannot Guarantee Causality

We show that linear superpositions of plane waves involving a single-valued, covariantly stable dispersion relation ω ( k ) always propagate outside the light cone unless ω ( k ) = a + b k . This implies that there is no notion of causality for individual dispersion relations since no mathematical condition on the function ω ( k ) (such as the front velocity or the asymptotic group velocity conditions) can serve as a sufficient condition for subluminal propagation in dispersive media. Instead, causality can only emerge from a careful cancellation that occurs when one superimposes all the excitation branches of a physical model. This happens automatically in local theories of matter that are covariantly stable. Hence, we find that the need for nonhydrodynamic modes in relativistic fluid mechanics is analogous to the need for antiparticles in relativistic quantum mechanics. Published by the American Physical Society 2024

Physics↗