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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Large deviations of ionic currents in dilute electrolytes

Here, we evaluate the exponentially rare fluctuations of the ionic current for a dilute electrolyte by means of macroscopic fluctuation theory. We consider the fluctuating hydrodynamics of a fluid electrolyte described by a stochastic Poisson–Nernst–Planck equation. We derive the Euler–Lagrange equations that dictate the optimal concentration profiles of ions conditioned on exhibiting a given current, whose form determines the likelihood of that current in the long-time limit. For a symmetric electrolyte under small applied voltages, number density fluctuations are small, and ionic current fluctuations are Gaussian with a variance determined by the Nernst–Einstein conductivity. Under large applied potentials, the ionic current distribution is generically non-Gaussian. Its structure is constrained thermodynamically by Gallavotti–Cohen symmetry and the thermodynamic uncertainty principle.

Farhadi, Jafar [University of California, Berkeley↗
DOE OSTI2018

On Large Deviations for Sums of i.i.d. Bernoulli Random Variables

Tail probabilities are studied for the binomial distribution. The Hoeffding inequality is sharpened in this particular case through estimating an integral factor in the Esscher transform, which is omitted in Hoeffding’s proof. This approach was already used by Talagrand (1995) in the general case. However, our results are much more precise. In particular, all involved constants are given in the explicit form.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Large Deviations for Level Sets of a Branching Brownian Motion and Gaussian Free Fields

We study deviation probabilities for the number of high positioned particles in branching Brownian motion and confirm a conjecture of Derrida and Shi. We also solve the corresponding problem for the two-dimensional discrete Gaussian free field. Our method relies on an elementary inequality for inhomogeneous Galton–Watson processes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Phase separation and large deviations of lattice active matter

Off-lattice active Brownian particles form clusters and undergo phase separation even in the absence of attractions or velocity-alignment mechanisms. Arguments that explain this phenomenon appeal only to the ability of particles to move persistently in a direction that fluctuates, but existing lattice models of hard particles that account for this behavior do not exhibit phase separation. Here we present a lattice model of active matter that exhibits motility-induced phase separation in the absence of velocity alignment. Using direct and rare-event sampling of dynamical trajectories, we show that clustering and phase separation are accompanied by pronounced fluctuations of static and dynamic order parameters. In conclusion, this model provides a complement to off-lattice models for the study of motility-induced phase separation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Large Angle Deviation in Grid-Following IBRs Upon Grid Voltage Dip

In the 2021 Texas Odessa large-scale solar PV tripping events, phase-locked-loop (PLL) loss of synchronism is identified as a major cause of solar PV tripping. When solar PVs detected a large phase angle deviation (e.g., 10 degrees), tripping commands were initiated. Here, the large phase angle deviation was triggered by a transmission line fault 200 miles away, which in turn led to approximately 30% voltage drop in the 345-kV system. This paper offers a plausible reason why grid-following inverter-based resources (IBRs) may experience a large angle deviation upon grid voltage dip. Critical operating conditions contributing to such phenomena are identified via analysis and their effects are demonstrated using electromagnetic transient (EMT) simulation. Furthermore, the effect of converter control, e.g., grid-following control vs. grid-forming control, is examined. It is found from EMT simulation results that frequency and voltage control are helpful in mitigating angle deviation. Furthermore, linear block diagrams are derived to examine why frequency control can effectively suppress large angle deviation.

14 SOLAR ENERGY↗
DOE OSTI2021

A Kinetic Monte Carlo Approach for Simulating Cascading Transmission Line Failure

In this work, cascading transmission line failures are studied through a dynamical model of the power system operating under fixed conditions. The power grid is modeled as a stochastic dynamical system where first-principles electromechanical dynamics are excited by small Gaussian disturbances in demand and generation around a specified operating point. In this context, a single line failure is interpreted in a large deviation context as a first escape event across a surface in phase space defined by line security constraints. The resulting system of stochastic differential equations admits a transverse decomposition of the drift, which leads to considerable simplification in evaluating the quasipotential (rate function) and, consequently, computation of exit rates. Tractable expressions for the rate of transmission line failure in a restricted network are derived from large deviation theory arguments and validated against numerical simulations. Extensions to realistic settings are considered, and individual line failure models are aggregated into a Markov model of cascading failure inspired by chemical kinetics. Cascades are generated by traversing a graph composed of weighted edges representing transitions to degraded network topologies. Numerical results indicate that the Markov model can produce cascades with qualitative power-law properties similar to those observed in empirical cascades.

Kinetic Monte Carlo, rare events, Cascading Failur↗
DOE OSTI2018

Exact Fluctuations of Nonequilibrium Steady States from Approximate Auxiliary Dynamics

We describe a framework to reduce the computational effort to evaluate large deviation functions of time integrated observables within nonequilibrium steady states. We do this by incorporating an auxiliary dynamics into trajectory based Monte Carlo calculations, through a transformation of the system's propagator using an approximate guiding function. This procedure importance samples the trajectories that most contribute to the large deviation function, mitigating the exponential complexity of such calculations. Here, we illustrate the method by studying driven diffusion and interacting lattice models in one and two spatial dimensions. Finally, our work offers an avenue to calculate large deviation functions for high dimensional systems driven far from equilibrium.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Rare behavior of growth processes via umbrella sampling of trajectories

We compute probability distributions of trajectory observables for reversible and irreversible growth processes. These results reveal a correspondence between reversible and irreversible processes, at particular points in parameter space, in terms of their typical and atypical trajectories. Thus key features of growth processes can be insensitive to the precise form of the rate constants used to generate them, recalling the insensitivity to microscopic details of certain equilibrium behavior. We obtained these results using a sampling method, inspired by the "s-ensemble" large-deviation formalism, that amounts to umbrella sampling in trajectory space. The method is a simple variant of existing approaches, and applies to ensembles of trajectories controlled by the total number of events. It can be used to determine large-deviation rate functions for trajectory observables in or out of equilibrium.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

SU-F-T-285: Evaluation of a Patient DVH-Based IMRT QA System

Purpose: To evaluate the clinical performance of a patient DVH-based QA system for prostate VMAT QA. Methods: Mobius3D(M3D) is a QA software with an independent beam model and dose engine. The MobiusFX(MFX) add-on predicts patient dose using treatment machine log files. We commissioned the Mobius beam model in two steps. First, the stock beam model was customized using machine commissioning data, then verified against the TPS with 12 simple phantom plans and 7 clinical 3D plans. Secondly, the Dosimetric Leaf Gap(DLG) in the Mobius model was fine-tuned for VMAT treatment based on ion chamber measurements for 6 clinical VMAT plans. Upon successful commissioning, we retrospectively performed IMRT QA for 12 VMAT plans with the Mobius system as well as the ArcCHECK-3DVH system. Selected patient DVH values (PTV D95, D50; Bladder D2cc, Dmean; Rectum D2cc) were compared between TPS, M3D, MFX, and 3DVH. Results: During the first commissioning step, TPS and M3D calculated target Dmean for 3D plans agree within 0.7%±0.7%, with 3D gamma passing rates of 98%±2%. In the second commissioning step, the Mobius DLG was adjusted by 1.2mm from the stock value, reducing the average difference between MFX calculation and ion chamber measurement from 3.2% to 0.1%. In retrospective prostate VMAT QA, 5 of 60 MFX calculated DVH values have a deviation greater than 5% compared to TPS. One large deviation at high dose level was identified as a potential QA failure. This echoes the 3DVH QA result, which identified 2 instances of large DVH deviation on the same structure. For all DVH’s evaluated, M3D and MFX show high level of agreement (0.1%±0.2%), indicating that the observed deviation is likely from beam modelling differences rather than delivery errors. Conclusion: Mobius system provides a viable solution for DVH based VMAT QA, with the capability of separating TPS and delivery errors.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Variational control forces for enhanced sampling of nonequilibrium molecular dynamics simulations

We introduce a variational algorithm to estimate the likelihood of a rare event within a nonequilibrium molecular dynamics simulation through the evaluation of an optimal control force. Optimization of a control force within a chosen basis is made possible by explicit forms for the gradients of a cost function in terms of the susceptibility of driven trajectories to changes in variational parameters. We consider probabilities of time-integrated dynamical observables as characterized by their large deviation functions and find that in many cases, the variational estimate is quantitatively accurate. Additionally, we provide expressions to exactly correct the variational estimate that can be evaluated directly. We benchmark this algorithm against the numerically exact solution of a model of a driven particle in a periodic potential, where the control force can be represented with a complete basis. Additionally, we then demonstrate the utility of the algorithm in a model of repulsive particles on a line, which undergo a dynamical phase transition, resulting in singular changes to the form of the optimal control force. In both systems, we find fast convergence and are able to evaluate large deviation functions with significant increases in statistical efficiency over alternative Monte Carlo approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

SU-F-J-21: Clinical Evaluation of Surface Scanning Systems in Different Treatment Locations

Purpose: To reduce imaging dose in fractionated IGRT, the ability of optical surface imaging systems (OSIS) to detect setup errors was tested. Therefore, clinical studies to evaluate for different treatment locations setup corrections derived by OSIS in comparison with x-ray image guidance in fractionated radiation therapy was performed. Methods: The setup correction accuracy of an OSIS system (AlignRT, VisionRT, London, UK) will be analysed for the 4 tumour locations Pelvis, Upper Abdomen, Thorax and Breast, 20 patients for each location in comparison to a different system (Sentinel, C-RAD, SE). For each patient, the setup corrections of the cone-beam computed tomography (CBCT) of an Elekta Versa HD linear accelerator (Elekta, Crawley, UK) is considered as gold-standard and then compared with those of the OSIS for the first ten fractions retrospectively. There were no clinical decisions made based on the surrogate system. For the OSIS, the reference surface is highly important as it represents the actual ground truth. It can be obtained either with the system itself or the surface structure delineated in the planning CT can be imported via DICOM interface. In this paper, the first results for the treatment region thorax are presented. The reference image modalities were compared. Results: Table 1 displays the difference between the setup corrections obtained with OSIS and CBCT in lateral (LAT), longitudinal (LNG) and vertical (VRT) direction for the DICOM reference image. While the median deviations are within a few millimeters, some outliers showed large deviations. Generally, the mean deviation as well as the spread was smallest in lateral and largest in vertical direction. Conclusion: Although the system allows fast, simple and non-invasive determination of setup corrections, it should be evaluated treatment region dependant. Therefore, the study is ongoing. The application of OSIS may help to reduce the imaging dose for the patient. We gratefully acknowledge the support by our colleagues from the Radiological University Clinic Heidelberg, where the study was performed. This work was funded by the Federal Ministry of Education and Research (BMBF) Germany, grant number 01IB13001B.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Speed of Sound Measurements of R-1130(E) and an Azeotropic Blend of R-1336mzz(Z)/1130(E)

Sound speed data measured using a dual-path pulse-echo instrument are reported for pure trans-1,2-dichloroethene (R-1130(E)) and an azeotropic blend of cis-1,1,1,4,4,4-hexafluorobutene (R-1336mzz(Z)) and R-1130(E) with a composition of 74.8 mass % R-1336mzz(Z) with the balance being R-1130(E). The azeotropic blend of R-1336mzz(Z)/1130(E) is classified as R-514A in ANSI/ASHRAE standard 34. Liquid phase speed of sound data are reported from just above the saturation pressure of pure R-1130(E) or the bubble point pressure of R-514A to a maximum pressure of 26.7 MPa. The relative combined expanded uncertainty in the speed of sound varies from 0.032 % to 0.148 % with the greatest deviations occurring at the lowest sound speeds. At present, no reference Helmholtz-energy-explicit equation of state (EOS) is available for R-1130(E). Therefore, the reported data for pure R-1130(E) are compared to an extended corresponding states (ECS) model. Deviations between the pure R-1130(E) sound speed data and the ECS model were found to be consistently negative ranging between − 4.1 % and − 3.5 %. The R-514A data are compared to a multifluid model inclusive of the established reference Helmholtz-energy-explicit EOS for R-1336mzz(Z) and ECS model for R-1130(E) with estimated binary interaction parameters. Deviations between the experimental speed of sound data and the multifluid model were also found to be consistently negative. However, deviations from the multifluid model were found to be as great as − 17.1 %. The large deviations from the ECS model and multifluid model underscore the need for a robust Helmholtz-energy-explicit EOS for R-1130(E).

42 ENGINEERING↗
DOE OSTI2020

Gravitational Test beyond the First Post-Newtonian Order with the Shadow of the M87 Black Hole

In this study, the 2017 Event Horizon Telescope (EHT) observations of the central source in M87 have led to the first measurement of the size of a black-hole shadow. This observation offers a new and clean gravitational test of the black-hole metric in the strong-field regime. We show analytically that spacetimes that deviate from the Kerr metric but satisfy weak-field tests can lead to large deviations in the predicted black-hole shadows that are inconsistent with even the current EHT measurements. We use numerical calculations of regular, parametric, non-Kerr metrics to identify the common characteristic among these different parametrizations that control the predicted shadow size. We show that the shadow-size measurements place significant constraints on deviation parameters that control the second post-Newtonian and higher orders of each metric and are, therefore, inaccessible to weak-field tests. The new constraints are complementary to those imposed by observations of gravitational waves from stellar-mass sources.

79 ASTRONOMY AND ASTROPHYSICS↗