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NASA NTRS2012

Sputtering from a Porous Material by Penetrating Ions

Porous materials are ubiquitous in the universe and weathering of porous surfaces plays an important role in the evolution of planetary and interstellar materials. Sputtering of porous solids in particular can influence atmosphere formation, surface reflectivity, and the production of the ambient gas around materials in space, Several previous studies and models have shown a large reduction in the sputtering of a porous solid compared to the sputtering of the non-porous solid. Using molecular dynamics simulations we study the sputtering of a nanoporous solid with 55% of the solid density. We calculate the electronic sputtering induced by a fast, penetrating ion, using a thermal spike representation of the deposited energy. We find that sputtering for this porous solid is, surprisingly, the same as that for a full-density solid, even though the sticking coefficient is high.

Rodriguez-Nieva, J. F.↗

NASA NTRS2019

The Role of Oceanic Processes in the Initiation of Boreal Winter Intraseasonal Oscillations over the Indian Ocean

Observational analyses and a hierarchy of ocean general circulation model (OGCM) experiments were performed to understand the influence of oceanic processes on the warm sea surface temperature anomalies (SSTAs) prior to the convection initiation of boreal winter intraseasonal oscillations (ISOs), including the Madden-Julian Oscillation (MJO), in the equatorial Indian Ocean. We found 39 strong ISOs that passed over the Indian Ocean Warm Pool region during the November-April season of the 2001-2012 period. 17/39 ISO events initiated in the Seychelles-Chagos Thermocline Ridge (SCTR) before propagating eastward; the remaining events initiated in the southern Arabian Sea (6) or Warm Pool (16) regions. The SCTR event set was notable in that it contained more global-scale MJOs (71-76%), as defined by the RMM and OMI indices, than the WP events (25-44%). Additionally, ~24% (44%) of the SCTR (Warm Pool) events were preceded by strong oceanic process-induced SSTAs of similar magnitude to those of shortwave radiative and turbulent heat fluxes. The Arabian Sea events, however, were not associated with statistically significant SSTA signals prior to convection. Based on a mixed layer heat budget analysis, entrainment and upwelling reduction were the dominant oceanic processes contributing to the warming, in contrast with boreal summer, when horizontal advection dominated. We examined several case studies, including primary MJO events, where oceanic Rossby waves were associated with the entrainment and upwelling reduction. Two simple atmospheric boundary layer convergence models revealed that the SSTAs contributed at least half of the total convergence and suggested that the ocean dynamical effect was responsible for the majority of SSTA-forced convergence for those case studies. These results underscore the need for climate prediction models to accurately represent the ocean structure and processes to include the effects of oceanic predictors.

West, B. Jason↗

NASA NTRS1989

Dynamic analysis of the Space Station truss structure based on a continuum representation

A mathematical model is developed for the real-time simulation of a Space Station. First, a continuum equivalent representation of the Space Station truss structure is presented which accounts for extensional, transverse, and shear deformations and coupling between them. The procedure achieves a significant reduction in the degrees of freedom of the system. Dynamic equations are then formulated for the continuum equivalent of the Space Station truss structure based on the matrix version of Kane's dynamical equations. Finally, constraint equations are derived for the dynamic analysis of flexible bodies with closed loop configuration.

Thomas, Segun↗

DOE OSTI2025

EPR and 31 P ENDOR Characterization of Pseudo-Jahn–Teller Dynamics and N 2 Activation in Functional Nitrogenase Models, P 3 E M(N 2 ) (M = Fe, Co; E = Si, B, C)

Here, the nominally trigonal, pseudo-Jahn-Teller (PJT)-active, S = ½ N 2 -bound transition-metal complexes, P 3 E M(N 2 ), M = Fe, Co, with three in-plane phosphine-ligands and axial donors, E = Si, B, C, include functional nitrogenase models that catalyze reduction of N 2 to NH 3 . We applied EPR, 31 P ENDOR spectroscopy and DFT computations to characterize the PJT-induced distortions of four selected P 3 E M(N 2 ), revealing how the metal-ion and axial ligand E together tune both PJT dynamics and N 2 activation for reduction. Comparisons reveal an unrecognized correlation between PJT distortion, M-E bond elasticity, and N 2 activation, providing guidelines for designing bioinspired N 2 -reduction catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Dynamic Boundary Layer Simulation of Pulsed CO 2 Electrolysis on a Copper Catalyst

Pulsed electrolysis has been demonstrated to improve the faradaic efficiency (FE) to C 2+ products during the electrochemical reduction of CO 2 over a Cu catalyst, but the nature of this enhancement is poorly understood. Herein, we developed a time-dependent continuum model of pulsed CO 2 electrolysis on Cu in 0.1 M CsHCO 3 that faithfully represents the experimentally observed effects of pulsed electrolysis. This work shows that pulsing results in dynamic changes in the pH and CO 2 concentration near the Cu surface, which lead to an enhanced C 2+ FE as a consequence of repeatedly accessing a transient state of heightened pH and CO 2 concentration at high cathodic overpotential. Using these insights, a variety of pulse shapes were explored to establish operating conditions that maximize the rate of C 2+ product formation and minimize the rates of H 2 and C 1 product formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Modeling Isothermal Reduction of Iron Ore Pellet Using Finite Element Analysis Method: Experiments & Validation

Iron ore pellet reduction experiments were performed with pure hydrogen (H2) and mixtures with carbon monoxide (CO) at different ratios. For direct reduction processes that switch dynamically between reformed natural gas and hydrogen as the reductant, it is important to understand the effects of the transition on the oxide reduction kinetics to optimize the residence time of iron ore pellets in a shaft reactor. Hence, the reduction rates were studied by varying experimental parameters such as the temperature (800, 850 & 900 °C), reactant gas flow rate (100, 150 & 200 cm3/min), pellet size and composition of the reactant gas mixture. The rate of reduction was observed to increase with an increase in temperature and reactant gas flow rate, but it decreased with an increase in pellet size. SEM greyscale analysis was performed to analyze the porosity and phase composition of partially reduced pellets. The porosity of the pellets was observed to increase from 0.3 for unreacted pellet to 0.42 for a completely reduced pellet. Energy-dispersive X-ray spectroscopy (EDAX) analysis was performed to identify the phases observed in the SEM images. The fraction of iron phase was observed to increase from the shell region of the pellet to the core region with an increase in the degree of reduction. A 2D-axisymmetric numerical model was developed on COMSOL Multiphysics, and it was validated using the conversion (X) vs. time curves obtained from each experiment. The model was able to accurately predict the total time needed for the complete conversion of a single iron ore pellet for multiple experiments. Effects of changes in the porosity and tortuosity of the pellet on the model were also studied and the rate of reduction was observed to be sensitive to changes in both porosity and tortuosity. The SEM analysis and the model results show that tortuosity is higher for pellets reduced with H2 than for pellets reduced with H2-CO gas mixtures.

08 HYDROGEN↗

NASA NTRS1989

Reduction of blade-vortex interaction noise using higher harmonic pitch control

An acoustics test using an aeroelastically scaled rotor was conducted to examine the effectiveness of higher harmonic blade pitch control for the reduction of impulsive blade-vortex interaction (BVI) noise. A four-bladed, 110 in. diameter, articulated rotor model was tested in a heavy gas (Freon-12) medium in Langley's Transonic Dynamics Tunnel. Noise and vibration measurements were made for a range of matched flight conditions, where prescribed (open-loop) higher harmonic pitch was superimposed on the normal (baseline) collective and cyclic trim pitch. For the inflow-microphone noise measurements, advantage was taken of the reverberance in the hard walled tunnel by using a sound power determination approach. Initial findings from on-line data processing for three of the test microphones are reported for a 4/rev (4P) collective pitch control for a range of input amplitudes and phases. By comparing these results to corresponding baseline (no control) conditions, significant noise reductions (4 to 5 dB) were found for low-speed descent conditions, where helicopter BVI noise is most intense. For other rotor flight conditions, the overall noise was found to increase. All cases show increased vibration levels.

Brooks, Thomas F.↗

NASA NTRS1990

Reduction of blade-vortex interaction noise through higher harmonic pitch control

Brooks, Thomas F.↗

NASA NTRS1990

Rotor blade-vortex interaction noise reduction and vibration using higher harmonic control

The use of higher harmonic control (HHC) of blade pitch to reduce blade-vortex interaction (BVI) noise is examined by means of a rotor acoustic test. A dynamically scaled, four-bladed, articulated rotor model was tested in a heavy gas (Freon-12) medium. Acoustic and vibration measurements were made for a large range of matched flight conditions where prescribed (open loop) HHC pitch schedules were superimposed on the normal (baseline) collective and cyclic trim pitch. A novel sound power measurement technique was developed to take advantage of the reverberance in the hard walled tunnel. Quantitative sound power results are presented for a 4/rev (4P) collective pitch HHC. By comparing the results using 4P HHC to corresponding baseline (no HHC) conditions, significant midfrequency noise reductions of 5-6 dB are found for low-speed descent conditions where BVI is most intense. For other flight conditions, noise is found to increase with the use of HHC. LF loading noise, as well as fixed and rotating frame vibration levels, show increased levels.

Brooks, Thomas F.↗

DOE OSTI2020

Forest responses to simulated elevated CO 2 under alternate hypotheses of size- and age-dependent mortality

Elevated atmospheric carbon dioxide (eCO 2 ) is predicted to increase growth rates of forest trees. The extent to which increased growth translates to changes in biomass is dependent on the turnover time of the carbon, and thus tree mortality rates. Size- or age-dependent mortality combined with increased growth rates could result in either decreased carbon turnover from a speeding up of tree life cycles, or increased biomass from trees reaching larger sizes, respectively. However, most vegetation models currently lack any representation of size- or age-dependent mortality and the effect of eCO 2 on changes in biomass and carbon turnover times is thus a major source of uncertainty in predictions of future vegetation dynamics. Using a reduced-complexity form of the vegetation demographic model the Functionally Assembled Terrestrial Ecosystem Simulator to simulate an idealised tropical forest, we find increases in biomass despite reductions in carbon turnover time in both size- and age-dependent mortality scenarios in response to a hypothetical eCO 2 -driven 25% increase in woody net primary productivity (wNPP). Carbon turnover times decreased by 9.6% in size-dependent mortality scenarios due to a speeding up of tree life cycles, but also by 2.0% when mortality was age-dependent, as larger crowns led to increased light competition. Increases in aboveground biomass (AGB) were much larger when mortality was age-dependent (24.3%) compared with size-dependent (13.4%) as trees reached larger sizes before death. In simulations with a constant background mortality rate, carbon turnover time decreased by 2.1% and AGB increased by 24.0%, however, absolute values of AGB and carbon turnover were higher than in either size- or age-dependent mortality scenario. The extent to which AGB increases and carbon turnover decreases will thus depend on the mechanisms of large tree mortality: if increased size itself results in elevated mortality rates, then this could reduce by about half the increase in AGB relative to the increase in wNPP.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRSDate not supplied

A Parallelized Oxidation-Driven Surface Recession Framework in DSMC Code, SPARTA

Spacecrafts rely on ablative thermal protection systems (TPS) made of composites consisting of a carbon-based reinforcement and a polymeric matrix. These materials are designed to withstand high-temperature oxidation and surface recession during re-entry into the Earth's atmosphere. However, ablation occurs due to a complex interplay of thermal, mechanical, and chemical factors, making it challenging to determine the individual impact of each on the TPS's overall degradation. In this study, we have developed an ablation model that can leverage a finite rate carbon oxidation model to predict material recession and surface states more accurately. Stochastic PArallel Rarified-gas Time-accurate Analyzer (SPARTA), a direct-simulation Monte Carlo (DSMC) code, is modified to allow oxidation-driven ablation of implicitly defined carbon surfaces. In SPARTA, implicit surfaces are generated from the grid corner point values via a marching cubes algorithm, therefore creating a new set of surface elements every time ablation is performed. The finite-rate oxidation model developed by Gopalan et. al can perform both gas-surface and pure-surface reactions and is now adapted to tally surface data on a per grid cell basis. The ablation functionality was also adjusted so once the reactions have occurred, the number of reactions leading to CO formation can be converted to corner point reduction values; therefore, carbon removal is directly proportional to surface recession. We also briefly discuss some unique challenges associated with parallelizing this dynamic surface state and geometry. Finally, we analyze the performance of this parallelized implicit chemistry model with simple 2D and 3D benchmark cases by producing surface state statistics, area changes over time, and visualization across a range of surface temperatures and processors with and without load-balancing.

DSMC↗

DOE OSTI2020

Quench dynamics of two-component dipolar fermions subject to a quasiperiodic potential

Motivated by recent experiments in fermionic polar gases, we study the nonequilibrium dynamics of two-component dipolar fermions subject to a quasiperiodic potential. We investigate the localization of charge and spin degrees of freedom time evolving with a long-range spin-SU(2) symmetric fermionic Hamiltonian by calculating experimentally accessible dynamical observables. To study the nonequilibrium dynamics, we start the time evolution with two initial states at half-filling: (i) product state with doublons |↑↓0↑↓0↑↓0↑↓0↑↓$\rangle$ and (ii) product state with singlons |↑↓↑↓↑↓↑↓↑↓$\rangle$. We carried out the real-time evolution via the fermionic Hamiltonian using exact diagonalization (ED) and the time-dependent variational principle (TDVP) for finite matrix product states (MPS), within experimentally relevant timescales. For the product state with doublons, we observe a delocalized to localized phase transition varying disorder strengths by monitoring the decay of charge imbalance with time. For the long-range interacting Hamiltonian of our focus, and in the presence of strong enough disorder, starting the time evolution with singlons we find a strong reduction in the spin delocalization, contrary to results of previous studies using the disordered short-range (on-site) Hubbard model with SU(2) symmetry. In addition to the quench dynamics, we also demonstrate the localization of charge and spin in the full energy spectrum of the long-range spin-SU(2) symmetric Hamiltonian by monitoring spin and charge autocorrelation functions. Finally, our predictions for localization of both charge and spin should be observable in ultracold experiments with fermionic dipolar atoms subject to a quasiperiodic potential.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Coupling flux balance analysis with reactive transport modeling through machine learning for rapid and stable simulation of microbial metabolic switching

Integrating genome-scale metabolic networks with reactive transport models (RTMs) provides a detailed description of the dynamic changes in microbial growth and metabolism. Despite promising demonstrations in the past, computational inefficiency has been pointed out as a critical issue to overcome because it requires repeated application of linear programming (LP) to obtain flux balance analysis (FBA) solutions in every time step and spatial grid. To address this challenge, we propose a new simulation method where we train and validate artificial neural networks (ANNs) using randomly sampled FBA solutions and incorporate the resulting surrogate FBA model (represented as algebraic equations) into RTMs as source/sink terms. We demonstrate the efficiency of our method via a case study of Shewanella oneidensis MR-1. During aerobic growth on lactate, S. oneidensis produces metabolic byproducts (such as pyruvate and acetate), which are subsequently consumed as alternative carbon sources when the preferred nutrients are depleted. To effectively simulate these complex dynamics, we used a cybernetic approach that models metabolic switches as the outcome of dynamic competition among multiple growth options. In both zero-dimensional batch and one-dimensional column configurations, the ANN-based surrogate models achieved substantial reduction of computational time by several orders of magnitude compared to the original LP-based FBA models. Moreover, the ANN models produced robust solutions without any special measures to prevent numerical instability. These developments significantly promote our ability to utilize genome-scale networks in complex, multi-physics, and multi-dimensional ecosystem modeling.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

High-Performance Computing Based EMT Simulation: Power Grid with IBRs

Electromagnetic transient (EMT) simulation of power grids with high-fidelity models of inverter-based resources (IBRs) is time-consuming and difficult to scale. The necessity for high-fidelity models of IBRs that incorporate the dynamics of individual inverters within IBRs has been showcased in recent studies. These studies focused on events with partial power reduction in each IBR during a transmission line fault in the power grid. These types of events have been documented in multiple North American Electric Reliability Council (NERC) reports in the past decade. It is imperative then to find solutions to speed-up EMT simulations and scale the size of the region with IBRs studied in EMT simulations. In this paper, a combination of numerical simulation algorithms with high-performance computing techniques are employed in discretization and linear solvers employed in the proposed RE-INTEGRATE EMT simulation platform for power grid with IBRs. For ease of scalability, modular and object-oriented programming is used as these techniques are implemented. Additionally, automation software is developed to convert legacy software codes to the proposed RE-INTEGRATE EMT simulation platform. Thereafter, this platform is evaluated on multi-core central processing units (CPUs). Finally, scale-up tests are performed to showcase the scalability that is possible.

Marthi, Phani Ratna Vanamali [ORNL] (ORCID:0000000↗

NASA NTRS1973

Optical tracking telescope compensation

In order to minimize the effects of parameter variations in the dynamics of an optical tracking telescope, a model referenced parameter adaptive control system is described that - in conjunction with more traditional forms of compensation - achieves a reduction of rms pointing error by more than a factor of six. The adaptive compensation system utilizes open loop compensation, closed loop compensation, and model reference compensation to provide the precise input to force telescope axis velocity to follow the ideal velocity.

Gilbart, J. W.↗

NASA NTRS1980

A method of order reduction for structural dynamics

This paper presents a new method of order reduction based on recent work of a similar nature applicable to system dynamics and control. This method provides a practical computational procedure for producing a condensed model which exactly preserves the slowest n1 modes (where n1 is the number of 'slow' eigenvalues) of the total n modes of the original model for almost any set of n1 degrees of freedom retained in the condensed model. The method can also be used to compute the eigensolutions corresponding to the n1 slowest modes of the original structural dynamics problem. The accuracy of the condensed model and the speed/accuracy performance of the eigensolver are compared with standard methods for a 90 DOF cantilevered plate.

Anderson, L. R.↗

NASA NTRS1982

Life and reliability models for helicopter transmissions

Computer models of life and reliability are presented for planetary gear trains with a fixed ring gear, input applied to the sun gear, and output taken from the planet arm. For this transmission the input and output shafts are co-axial and the input and output torques are assumed to be coaxial with these shafts. Thrust and side loading are neglected. The reliability model is based on the Weibull distributions of the individual reliabilities of the in transmission components. The system model is also a Weibull distribution. The load versus life model for the system is a power relationship as the models for the individual components. The load-life exponent and basic dynamic capacity are developed as functions of the components capacities. The models are used to compare three and four planet, 150 kW (200 hp), 5:1 reduction transmissions with 1500 rpm input speed to illustrate their use.

Savage, M.↗

NASA NTRS1985

Magnetic suspension and balance system advanced study

An improved compact design for a superconducting magnetic suspension and balance system for an 8 ft. x 8 ft. transonic wind tunnel is developed. The original design of an MSBS in NASA Cr-3802 utilized 14 external superconductive coils and a superconductive solenoid in the airplane test model suspended in a wind tunnel. The improvements are in the following areas: test model solenoid options, dynamic force limits on the model, magnet cooling options, structure and cryogenic designs, power supply specifications, and cost and performance evaluations. The improvements are: MSBS cost reduction of 28%, weight; reduction of 43%, magnet system ampere-meter reduction of 38%, helium liquifier capacity reduction by 33%, magnet system stored energy reduction by 55%, AC loss to liquid helium reduced by 76%, system power supply reduced by 68%, test coil pole strength increased by 19%, wing magnetization increased by 40%, and control frequency limit increased by 200% from 10 Hz to 30 Hz. The improvements are due to: magnetic holmium coil forms in the test model, better rare earth permanent magnets in the wings, fiberglass-epoxy structure replacing stainless steel, better coil configuration, and new saddle roll coil design.

Boom, R. W.↗