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NASA NTRS1980

Direct integration of transient rotor dynamics

An implicit method was developed for integrating the equations of motion for a lumped mass model of a rotor dynamics system. As an aside, a closed form solution to the short bearing theory was also developed for a damper with arbitrary motion. The major conclusions are that the method is numerically stable and that the computation time is proportional to the number of elements in the rotor dynamics model rather than to the cube of the number. This computer code allowed the simulation of a complex rotor bearing system experiencing nonlinear transient motion and displayed the vast amount of results in an easily understood motion picture format - a 10 minute, 16 millimeter, color, sound motion picture supplement. An example problem with 19 mass elements in the rotor dynamics model took 0.7 second of central processing unit time per time step on an IBM 360-67 computer in a time sharing mode.

Kascak, A. F.↗

DOE OSTI2022

The Virtual Test Bed (VTB) Repository: A Library of Multiphysics Reference Reactor Models using NEAMS Tools

With the next generation of nuclear reactors under development, modeling and simulation (M&S) tools are being developed by the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program in order to support their design, licensing, and future operation. Mirroring the physical test beds currently under construction (i.e., EBR-II and ZPPR), the Virtual Test Bed (VTB) was launched by the National Reactor Innovation Center (NRIC) in collaboration with NEAMS to support the advanced reactor community. This collaborative effort, which involves multiple teams at both Idaho National Laboratory and Argonne National Laboratory aims to use NEAMS tools to model a wide range of reactor designs. Those models are automatically tested to ensure their continued functionality as the tools are further developed. Examples are extensively documented, each acting as a tutorial for applying the relevant NEAMS tools to that reactor design. Currently, five advanced reactor types (with a total of eight specific design variants) are simulated by a variety of different models. These models range from steady-state, core multiphysics simulations to integrated plant analysis during loss-of-flow transients.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

H2Fills™ [SWR-19-67]

H2FillS: Hydrogen Filling Simulation The Hydrogen Filling Simulation (H2FillS) software is a thermodynamic model designed to track and report on the transient change in hydrogen temperature, pressure, and mass flow when filling a fuel cell electric vehicle (FCEV). H2FillS simulates gas flow from the hydrogen station to the FCEV storage system. Using empirical fueling data sets, the model has been validated over a range of fueling conditions to match common light-duty FCEV fill profiles. Overall, it provides significant benefits to the light-duty fueling market and fill knowledge gaps of the interaction between a hydrogen station and an FCEV. Capabilities Use the comprehensive H2FillS model to: Safely design and operate a hydrogen fueling station Support code refinement with readily available data Develop system and operational improvements to reduce capital or operating costs at hydrogen stations or on-board FCEVs. How It Works H2FillS uses a "drag-and-drop" graphical user interface to simulate station and vehicle systems with preset parameters for common hydrogen station components as default values. When needed, users can define their own parameters to create their own station or vehicle components. Download H2FillS in Two Steps Read the terms of the end user software license agreement. Register to download the software. There are two versions of the model: A full-station model starts the simulation at high-pressure ground storage, runs through a dispenser, and ends at a vehicle storage system. A partial-station model starts at the dispenser breakaway and consists solely of the dispenser components and the vehicle storage system. H2FillS will automatically output fill performance data from the vehicle by tracking pressure and temperature throughout the fill. Users can input their own fill profiles into the model to run a variety of simulations.

Peters, Michael↗

NASA NTRS1985

Coupled transient response of tiles bonded elastically to a finite flexible plate

Presented are several methods to study a system of tiles bonded elastically to a finite flexible plate responding to an impulse. First, a one-dimensional (1-D) approximation to the system is constructed using Timoshenko beam theory and transfer matrices. This simulates a strip one tile wide. Modal analysis determines the transient response to an impulse of short duration. Also presented are parametric studies of the effect of bond stiffness and the effect of stiffening from inplane stresses produced by large out-of-plane deflections. A two-dimensional (2-D) model is constructed from the eigenfunctions of the 1-D model in a Galerkin method using pairwise products of the 1-D modes as trial functions. Comparison of the two models establishes a factor applied to peak impulse pressure for results to agree.

El-Raheb, M.↗

DOE OSTI2018

Diffusion-driven Fluid Dynamics in Ideal Gases and Plasmas

The classical transport theory based on Chapman-Enskog methods provides self-consistent approximations for the kinetic flux of mass, heat, and momentum in a fluid limit characterized with a small Knudsen number. The species mass fluxes relative to the center of mass, or “diffusive fluxes,” are expressed as functions of known gradient quantities with kinetic coefficients evaluated using similar analyses for mixtures of gases or plasma components. The sum over species of the diffusive mass fluxes is constrained to be zero in the Lagrange frame, and thus results in a non-zero molar flux leading to a pressure perturbation. At an interface between two species initially in pressure equilibrium, the pressure perturbation driven by the diffusive molar flux induces a center of mass velocity directed from the species of greater atomic mass towards the lighter atomic mass species. As the ratio of the species particle masses increases, this center of mass velocity carries an increasingly greater portion of the mass across the interface and for a particle mass ratio greater than about two, the center of mass velocity carries more mass than the gradient driven diffusion flux. Early time transients across an interface between two species in a 1D plasma regime and initially in equilibrium are compared using three methods; a fluid code with closure in a classical transport approximation, a particle in cell simulation, and an implicit Fokker-Planck solver for the particle distribution functions. The early time transient phenomenology is shown to be similar in each of the computational simulation methods, including a pressure perturbation associated with the stationary “induced” component of the center of mass velocity which decays to pressure equilibrium during diffusion. At early times, the diffusive process generates pressure and velocity waves which propagate outward from the interface and are required to maintain momentum conservation. The energy in the outgoing waves dissipates as heat in viscous regions, and it is hypothesized that these diffusion driven waves may sustain fluctuations in less viscid finite domains after reflections from the boundaries. Finally, these fluid dynamic phenomena are similar in gases or plasmas and occur in flow transients with a moderate Knudsen number. The analysis and simulation results show how the kinetic flux, represented in the fluid transport closure, directly modifies the mass averaged flow described with the Euler equations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Transient behavior of drift and ionization in atmospheric pressure nitrogen discharge

The fluid models are frequently used to describe a non-thermal plasma such as a streamer discharge. The required electron transport data and rate coefficients for the fluid model are parametrized using the local field approximation (LFA) in first order models and the local-mean-energy approximation (LMEA) in second order models. We performed Monte Carlo simulations in Nitrogen gas with step changes in the E/N (reduced electric field) to study the behavior of the transport properties in the transient phase. During the transient phase of the simulation, we extract the instantaneous electron mean energy, which is different from the steady state mean electron energy, and the corresponding transport parameters and rate coefficients. Our results indicate that the mean electron energy is not a suitable parameter for mobility/drift of electrons due to big difference in momentum relaxation and energy relaxation. Furthermore, the high energy threshold rates such as ionization show a strong correlation to mean electron energy. In second order models where the energy-balance equation is solved, we suggest that it would rather be appropriate to use the local electric field to find electron drift velocity in gases such as Nitrogen and the local mean electron energy to determine the ionization and excitation rates.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

Exploring Fundamentally Three-dimensional Phenomena in High-fidelity Simulations of Core-collapse Supernovae

The details of the physical mechanism that drives core-collapse supernovae (CCSNe) remain uncertain. While there is an emerging consensus on the qualitative outcome of detailed CCSN mechanism simulations in 2D, only recently have high-fidelity 3D simulations become possible. In this work, we present the results of an extensive set of 3D CCSN simulations using high-fidelity multidimensional neutrino transport, high-resolution hydrodynamics, and approximate general relativistic gravity. We employ a state-of-the-art 20 M ⊙ progenitor generated using Modules for Experiments in Stellar Astrophysics, and the SFHo equation of state. While none of our 3D CCSN simulations explode within ~500 ms after core bounce, we find that the presence of large-scale aspherical motion in the Si and O shells aid shock expansion and bring the models closer to the threshold of explosion. We also find some dependence on resolution and geometry (octant versus full 4π). As has been noted in other recent works, we find that the post-shock turbulence plays an important role in determining the overall dynamical evolution of our simulations. We find a strong standing accretion shock instability (SASI) that develops at late times. The SASI produces transient shock expansions, but these do not result in any explosions. We also report that for a subset of our simulations, we find conclusive evidence for the lepton-number emission self-sustained asymmetry, which until now has not been confirmed by independent simulation codes. Finally, both the progenitor asphericities and the SASI-induced transient shock expansion phases generate transient gravitational waves and neutrino signal modulations via perturbations of the protoneutron star by turbulent motions.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1977

Numerical simulation of the Gulf Stream and Mid-Ocean eddies

Oceanographic field measurements have revealed intense, transient mesoscale motions in many parts of the world ocean. The circulation of the western North Atlantic, considered in the present study as a rectangular basin, is simulated with a primitive equation model that has five levels and a horizontal grid size of 37 km. The model ocean is driven by a 2.5 gyre pattern of steady zonal wind stress and by a Newtonian-type surface heating. Two cases are considered: the first uses a Laplacian formulation for the subgrid-scale lateral diffusions of heat and momentum; the second uses a highly scale-selective biharmonic formulation for these diffusions. An analysis of the heat transport, in the biharmonic experiment, shows that the horizontal transport of heat by eddies is much larger than the subgrid-scale horizontal heat diffusion. In the Gulf Stream region, the eddy heat transport is comparable to the effect of a lateral diffusion coefficient of 10 to the 7th sq cm/s.

Semtner, A. J., Jr.↗

DOE OSTI2018

Survivability of Autonomous Microgrid during Overload Events

Grid-forming sources are voltage sources that draw necessary currents to meet any load changes. A load step can cause part or all of these sources to become overloaded in a microgrid. This paper presents an overload mitigation controller that addresses the two overload issues in a microgrid by actively controlling the sources’ frequency. When part of the sources in a microgrid is overloaded, the controller autonomously transfers the extra load to other sources by rapidly reducing its frequency. The frequency difference between sources during transient results in a change of phase angle, which redistributes the power flow. When all sources in a microgrid are overloaded, each source keeps dropping the frequency. Therefore, under frequency load shedding can be used to trip the non-critical loads resulting in the survival of microgrid. The advantages of these concepts are that communications between sources are not needed during transient, and the robust voltage control is maintained. Lastly, simulation and field tests from CERTS/AEP microgrid test site verify that the control strategy is effective in both purely inverter-based microgrids and inverter & generator mixed microgrids.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

Multiscale Thermal-hydraulic analysis of the MARVEL microreactor using a coupled SAM and SCM simulation. (PPTX)

This is .pptx document presenting a summary of the paper of the same name that has been submitted and accepted to NURETH-21: MARVEL is a natural-convection-cooled sodium-potassium microreactor that is anticipated to generate 85 kilowatts of thermal energy. It will operate within Idaho National Laboratory Transient Reactor Test Facility and is being developed by the DOE Microreactor Program. MARVEL will be used to test microreactor applications, evaluate systems for remote monitoring, and develop autonomous control technologies. A thermal-hydraulic computational model of this facility is a valuable tool to study important transients and calculate the safety limits of the micro-reactor design. For this purpose, the authors have chosen to use a multiscale coupled simulation: SCM for modeling the reactor core and SAM for the reactor's primary cooling system. SCM is MOOSE physics module for subchannel analysis, which was designed to model single-phase flows through liquid-metal cooled, wire-wrapped fuel pin sub-assemblies, ordered in a triangular lattice. The SCM code was modified to be able to model MARVEL?s unique geometry. SAM is a systems analysis module based on the MOOSE framework. It aims to provide fast-running, whole-plant transient analyses capability with improved-fidelity for various advanced reactor types. The coupling between the two SCM and SAM for MARVEL modeling is done implementing a domain over-lapping approach. The resulting coupled simulation can model transients such as reactor startup/shutdown and provide an intermediate fidelity picture of the temperature field and other variables, in the core. Results for the steady-state simulations are presented in the article as well as flow blockage transient.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗

DOE OSTI2017

The Polarization Signature of Photospheric Magnetic Fields in 3D MHD Simulations and Observations at Disk Center

Before using three-dimensional (3D) magnetohydrodynamical (MHD) simulations of the solar photosphere in the determination of elemental abundances, one has to ensure that the correct amount of magnetic flux is present in the simulations. The presence of magnetic flux modifies the thermal structure of the solar photosphere, which affects abundance determinations and the solar spectral irradiance. The amount of magnetic flux in the solar photosphere also constrains any possible heating in the outer solar atmosphere through magnetic reconnection. We compare the polarization signals in disk-center observations of the solar photosphere in quiet-Sun regions with those in Stokes spectra computed on the basis of 3D MHD simulations having average magnetic flux densities of about 20, 56, 112, and 224 G. This approach allows us to find the simulation run that best matches the observations. The observations were taken with the Hinode SpectroPolarimeter (SP), the Tenerife Infrared Polarimeter (TIP), the Polarimetric Littrow Spectrograph (POLIS), and the GREGOR Fabry–Pèrot Interferometer (GFPI), respectively. We determine characteristic quantities of full Stokes profiles in a few photospheric spectral lines in the visible (630 nm) and near-infrared (1083 and 1565 nm). We find that the appearance of abnormal granulation in intensity maps of degraded simulations can be traced back to an initially regular granulation pattern with numerous bright points in the intergranular lanes before the spatial degradation. The linear polarization signals in the simulations are almost exclusively related to canopies of strong magnetic flux concentrations and not to transient events of magnetic flux emergence. We find that the average vertical magnetic flux density in the simulation should be less than 50 G to reproduce the observed polarization signals in the quiet-Sun internetwork. A value of about 35 G gives the best match across the SP, TIP, POLIS, and GFPI observations.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2003

Deployment Simulation Methods for Ultra-Lightweight Inflatable Structures

Two dynamic inflation simulation methods are employed for modeling the deployment of folded thin-membrane tubes. The simulations are necessary because ground tests include gravity effects and may poorly represent deployment in space. The two simulation methods are referred to as the Control Volume (CV) method and the Arbitrary Lagrangian Eulerian (ALE) method. They are available in the LS-DYNA nonlinear dynamic finite element code. Both methods are suitable for modeling the interactions between the inflation gas and the thin-membrane tube structures. The CV method only considers the pressure induced by the inflation gas in the simulation, while the ALE method models the actual flow of the inflation gas. Thus, the transient fluid properties at any location within the tube can be predicted by the ALE method. Deployment simulations of three packaged tube models; namely coiled, Z-folded, and telescopically-folded configurations, are performed. Results predicted by both methods for the telescopically-folded configuration are correlated and computational efficiency issues are discussed.

Wang, John T.↗

DOE OSTI2019

Probing ultrafast C–Br bond fission in the UV photochemistry of bromoform with core-to-valence transient absorption spectroscopy

UV pump–extreme UV (XUV) probe femtosecond transient absorption spectroscopy is used to study the 268 nm induced photodissociation dynamics of bromoform (CHBr3). Core-to-valence transitions at the Br(3d) absorption edge (∼70 eV) provide an atomic scale perspective of the reaction, sensitive to changes in the local valence electronic structure, with ultrafast time resolution. The XUV spectra track how the singly occupied molecular orbitals of transient electronic states develop throughout the C–Br bond fission, eventually forming radical Br and CHBr2 products. Complementary ab initio calculations of XUV spectral fingerprints are performed for transient atomic arrangements obtained from sampling excited-state molecular dynamics simulations. C–Br fission along an approximately CS symmetrical reaction pathway leads to a continuous change of electronic orbital characters and atomic arrangements. Two timescales dominate changes in the transient absorption spectra, reflecting the different characteristic motions of the light C and H atoms and the heavy Br atoms. Within the first 40 fs, distortion from C3v symmetry to form a quasiplanar CHBr2 by the displacement of the (light) CH moiety causes significant changes to the valence electronic structure. Displacement of the (heavy) Br atoms is delayed and requires up to ∼300 fs to form separate Br + CHBr2 products. We demonstrate that transitions between the valence-excited (initial) and valence + core-excited (final) state electronic configurations produced by XUV absorption are sensitive to the localization of valence orbitals during bond fission. The change in valence electron-core hole interaction provides a physical explanation for spectral shifts during the process of bond cleavage.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2026

Third-body stabilization of supercritical CO 2 in CO oxidation: development and application of a ReaxFF force field for the CO/O/CO 2 system

Supercritical CO 2 (scCO 2 ) plays a crucial role as a solvent in separation processes, advanced power cycles, and materials processing. Nonetheless, the atomistic comprehension of how the dense scCO 2 matrix influences the fundamental reaction of carbon monoxide (CO) is still insufficiently explored. Experimental studies and molecular dynamics (MD) simulations frequently fail to detect the highly reactive, transient intermediates, such as atomic oxygen (O), that drive these reactions. Here, to address this issue, we have developed a novel ReaxFF reactive force field for the CO 2 /CO/O system. The force field parameters were calibrated using density functional theory and second-order Møller-Plesset calculations to model CO 2 crystal properties, intermolecular interactions, bond dissociation curves, and reaction energy barriers. The force field reproduces the cohesive energy of the CO 2 crystal, the pressure characteristics of bulk scCO 2 , the equation-of-state behavior over a wide pressure–density range, the pressure dependence of the C–O bond length under compression, and the structural properties of liquid and scCO 2 , as documented by experiments, ab-initio MD, and prominent non-reactive models. The force field was subsequently applied to study the CO + O → CO 2 reaction. In a dilute environment, the reaction is inefficient as the newly formed CO 2 rapidly dissociates due to excess kinetic and potential energy acquired from the exothermic reaction. Conversely, in a dense scCO 2 environment, the surrounding matrix acts as an efficient third body, stabilizing the emerging CO2 product via molecular collisions. Statistical analysis confirms an average excess energy dissipation of 133.9 ± 3.6 kcal/mol over 112.4 ± 17.9 ps. Kinetic energy decomposition reveals that ∼ 92% of the excess kinetic energy is stored in internal (rotational and vibrational) degrees of freedom. This ReaxFF force field establishes a mechanistic foundation for third-body stabilization in dense reactive environments.

Chowdhury, Emdadul Haque [Pennsylvania State Univ.↗

DOE OSTI2025

Investigation of the iodate sorption mechanism by CoAl LDH through experiments and ab initio molecular dynamics simulations

Radioiodine released during the nuclear-fuel cycle constitutes a persistent radiological hazard. In this study, the IO 3 – uptake mechanism of CoAl LDH was resolved by combining pH-controlled sorption experiments, synchrotron XAFS, and DFT-based AIMD simulations. At pH close to 6, approximately 90% of IO 3 – was removed, and the equilibrium distribution coefficient reached about 1.7 × 10 4 mL g –1 . EXAFS analysis indicated an average iodine–oxygen bond length of 1.81 Å and a coordination number near 3, with the fit R-factor equal to 0.002. The simulations faithfully reproduced the experimental spectrum and revealed transient proton hopping events that generated metastable I–O–H species inside the interlayer, thereby confirming nitrate-to-iodate exchange as the controlling capture pathway. Atomic density profiles and radial distribution functions further showed that IO 3 – adopt an end-on orientation perpendicular to the hydroxide sheets, while water molecules mediate proton migration without disturbing the host lattice. In conclusion, the integrated experimental–computational evidence demonstrates that CoAl LDH can rapidly and selectively sequester IO 3 – under near-neutral conditions, offering atomic scale guidance for the rational engineering of layered sorbents for advanced radioactive-waste treatment.

Kang, Jaehyuk [Jeju National Univ. (Korea, Republi↗

DOE OSTI2016

Role of Macromolecular Structure in the Ultrafast Energy and Electron Transfer Dynamics of a Light-Harvesting Polymer

Ultrafast energy and electron transfer (EnT and ET, respectively) are characterized in a light-harvesting assembly based on a π-conjugated polymer (poly(fluorene)) functionalized with broadly absorbing pendant organic isoindigo (iI) chromophores using a combination of femtosecond transient absorption spectroscopy and large-scale computer simulation. Photoexcitation of the π-conjugated polymer leads to near-unity quenching of the excitation through a combination of EnT and ET to the iI pendants. The excited pendants formed by EnT rapidly relax within 30 ps, whereas recombination of the charge-separated state formed following ET occurs within 1200 ps. A computer model of the excited-state processes is developed by combining all-atom molecular dynamics simulations, which provides a molecular-level view of the assembly structure, with a kinetic model that accounts for the multiple excited-state quenching pathways. In conclusion, direct comparison of the simulations with experimental data reveals that the underlying structure has a dramatic effect on the partitioning between EnT and ET in the polymer assembly, where the distance and orientation of the pendants in relation to the backbone serve to direct the dominant quenching pathway.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Controlling Ligand Excimer Formation with Dipole Changes in Emissive Rare-Earth/Phosphonic Acid Complexes

The interactions between substituted arylvinyl phosphonic acid (AVPA) ligands within a Eu-AVPA complex are shown to influence the outcomes of excited state evolution after photoexcitation. Compared with unfunctionalized AVPAs, pairs of ligands functionalized with CF 3 in the para position preassociate in the ground state of complexes with Eu 3+ according to calculated geometry optimizations. The CF 3 -substituted AVPA complexes show evidence of red-shifted optical absorption and undergo more efficient excimer formation, as revealed by transient absorption spectroscopy. We rationalize this behavior through simulations of excited-state geometry optimizations that reveal evolution toward interligand phenyl-phenyl planarity for specific excited states. Emission from complexed Eu 3+ after energy transfer from the ligand is found to be weaker with CF 3 substitution, which we hypothesize is due to intracomplex, interligand aggregates with excimer-promoting geometries. These observations point to the need to consider ground-state geometries as well as dynamic excited-state processes to understand the flow of energy in rare earth coordination complexes.

09 BIOMASS FUELS↗

DOE OSTI2025

Probing exciton diffusion dynamics in photosynthetic supercomplexes via exciton–exciton annihilation

Photosynthesis converts solar energy into chemical energy through coordinated energy transfer between light-harvesting complexes and reaction centers (RCs). Understanding exciton motion, particularly the exciton diffusion length, is essential for optimizing energy efficiency in photosystems. In this work, we combine intensity-cycling transient absorption spectroscopy with kinetic Monte Carlo (kMC) simulation to investigate exciton motion in the C2S2 photosystem II supercomplex of spinach. Using exciton–exciton annihilation, revealed in the fifth-order response, we experimentally estimate an exciton diffusion length of 10.9 nm based on a 3D normal diffusion model, suggesting the ability of excitons to traverse the supercomplex. However, kMC simulations reveal that exciton motion is sub-diffusive because of spatial constraints and the strong RC traps. An anomalous diffusion model analysis of the experimental data yields a diffusion length of 9.7 nm, while the simulated diffusion length is 7.4 nm. The variable exciton residence time across subunits, partly influenced by their connectivity to the trap, indicates inhomogeneous annihilation probability and suggests how plants balance efficient light harvesting with photoprotection. We also explore the influence of specific assumptions in the annihilation simulation, which are challenging to access in more complex environments, such as the thylakoid membrane. Our study provides a framework for studying exciton dynamics using exciton–exciton annihilation, which can be extended to understand the light-harvesting efficiencies of larger, more complex photosynthetic assemblies.

Zhang, Kunyan (ORCID:000000026830409X)↗