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DOE OSTI2022

Modification of a force field for molecular dynamics simulations of silicon etching by chlorine atoms

Here, a modified classical molecular dynamics (MD) force field is presented for the interaction between silicon (Si) and chlorine (Cl). The original version of the force field is shown to significantly overestimate the probability of Si etching by thermal Cl atoms. However, the modified force field corrects this problem and results in generally good agreement with experimental data. Further, it is shown that while the modification of the force field improves the prediction of Si spontaneous etching with Cl atoms, it does not degrade predictions of atomic-layer etching of Si with Cl[Formula: see text] molecules.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS1993

Analysis of communication in the standard versus automated aircraft

Past research has shown crew communication patterns to be associated with overall crew performance, recent flight experience together, low-and high-error crew performance and personality variables. However, differences in communication patterns as a function of aircraft type and level of aircraft automation have not been fully addressed. Crew communications from ten MD-88 and twelve DC-9 crews were obtained during a full-mission simulation. In addition to large differences in overall amount of communication during the normal and abnormal phases of flight (DC-9 crews generating less speech than MD-88 crews), differences in specific speech categories were also found. Log-linear analyses also generated speaker-response patterns related to each aircraft type, although in future analyses these patterns will need to account for variations due to crew performance.

Veinott, Elizabeth S.↗

DOE OSTI2022

Predicting the structural basis of targeted protein degradation by integrating molecular dynamics simulations with structural mass spectrometry

Targeted protein degradation (TPD) is a promising approach in drug discovery for degrading proteins implicated in diseases. A key step in this process is the formation of a ternary complex where a heterobifunctional molecule induces proximity of an E3 ligase to a protein of interest (POI), thus facilitating ubiquitin transfer to the POI. In this work, we characterize 3 steps in the TPD process. (1) We simulate the ternary complex formation of SMARCA2 bromodomain and VHL E3 ligase by combining hydrogen-deuterium exchange mass spectrometry with weighted ensemble molecular dynamics (MD). (2) We characterize the conformational heterogeneity of the ternary complex using Hamiltonian replica exchange simulations and small-angle X-ray scattering. (3) We assess the ubiquitination of the POI in the context of the full Cullin-RING Ligase, confirming experimental ubiquitinomics results. Differences in degradation efficiency can be explained by the proximity of lysine residues on the POI relative to ubiquitin.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Renewable Integration in Hybrid ac-dc Systems using Multi-port Autonomous Reconfigurable Solar power plant (MARS)

To increase inertia and improve primary frequency response of future grids, grid-forming inverters connecting PV to grid and energy storage systems (ESSs) are likely to play an important role. Moreover, high-voltage direct current (HVdc) links will also be an enabler to transfer remote PV generation and for improved grid stability. That is, with increased penetration of PV, discrete development of PV and ESS connecting to transmission ac grid and HVdc links is one of the solutions for stable operation of grid. Here, an integrated concept for integration of PV and ESS to transmission ac grid and HVdc links is proposed that is named as multi-port autonomous reconfigurable solar power plant (MARS). The proposed integrated development reduces the cost associated with respect to discrete development of PV-ESS systems connecting to transmission ac grid and HVdc links. The integrated development incorporates advanced control methods to provide inertial and primary frequency response, reactive power support, and transient stability to manage PV and ESS resources. In this paper, high-fidelity switched system model of the integrated system and grids are developed and detailed simulation results are provided to showcase the stable operation of the integrated system and provision of grid support functions.

14 SOLAR ENERGY↗

DOE OSTI2022

Coordination and thermophysical properties of select trivalent lanthanides in LiCl–KCl

The coordination chemistry of various fission and decay products, such as actinides and lanthanides, are crucial to the commercial deployment of molten salt reactors as they can affect the thermophysical properties. In this report we examined the structure, coordination environment, and physical properties such as the density and the vibrational density of states for three lanthanide species, namely Ce, Eu, and Sm in the LiCl–KCl eutectic system using a combination of quantum mechanics simulations and spectroscopic experiments. Quantum mechanics molecular dynamics (QM-MD) modelling was employed to determine the physical properties of each system resulting in accurate local coordination of each species. Then, the vibrational density of states (DOS) was determined using a two-phase thermodynamic modelling which was then compared to the experimentally obtained Raman spectra of the species in molten LiCl–KCl having the eutectic composition. We find that Ce 3+ , Eu 3+ and Sm 3+ all adopt octahedral local coordination environments in the eutectic salt composition in good agreement with experimental results. Ce3+ is found to fluctuate between an octahedral six-coordinated and a seven-coordinated structure due to the increased local proximity of Cl in the eutectic salt, resulting in a lower fluidicity/diffusivity than the other trivalent lanthanides studied. The thermophysical properties of the eutectic composition with trivalent lanthanides were not significantly different from the pure eutectic salt composition, but several changes were noted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1990

Identification and control of a flexible beam using modal domain sensor

The use of a distributed-effect, modal domain optical fiber sensor (MD sensor) as a component in an active control system to suppress vibrations in a flexible beam is discussed. The sensor model is integrated into the model for a flexible structure. Based on this system model, a control system with a dynamic compensator is designed to add damping to the low order modes of the flexible structure. To verify the modeling procedure, a cantilevered beam was instrumental with a piezoelectric actuator and an MD sensor. It is shown that experimental responses closely match simulated responses for both open loop and closed loop tests.

Cox, David E.↗

NASA NTRS2010

Assessment of Static Delamination Propagation Capabilities in Commercial Finite Element Codes Using Benchmark Analysis

With capabilities for simulating delamination growth in composite materials becoming available, the need for benchmarking and assessing these capabilities is critical. In this study, benchmark analyses were performed to assess the delamination propagation simulation capabilities of the VCCT implementations in Marc TM and MD NastranTM. Benchmark delamination growth results for Double Cantilever Beam, Single Leg Bending and End Notched Flexure specimens were generated using a numerical approach. This numerical approach was developed previously, and involves comparing results from a series of analyses at different delamination lengths to a single analysis with automatic crack propagation. Specimens were analyzed with three-dimensional and two-dimensional models, and compared with previous analyses using Abaqus . The results demonstrated that the VCCT implementation in Marc TM and MD Nastran(TradeMark) was capable of accurately replicating the benchmark delamination growth results and that the use of the numerical benchmarks offers advantages over benchmarking using experimental and analytical results.

Orifici, Adrian C.↗

DOE OSTI2021

Hydraulic and Thermal Stimulation Program at Raft River Idaho, A DOE EGS

A Department of Energy Enhanced Geothermal System (EGS) stimulation program has injected over 254 million gallons of water into the well RRG-9 ST1 since the summer of 2013. Three major stimulations have been conducted during the program increasing injection flow rates from less than 20 gpm to 550 gpm. Geologic, water chemistry, microseismic activity, and borehole imaging data have been used to develop a conceptual model describing possible flow paths of this injected water. This model contains two major fracture zones one of which intersects the RRG-9 ST1 wellbore. Modified Hall and injectivity index plots constructed using injection flow rates, surface temperatures, and wellhead pressures show steady improvement in the injectivity of the well. Here, the injectivity index has risen from 0.15 gpm/psi to 2.0 gpm/ psi. A pressure falloff test conducted on April 28, 2015 indicates a reservoir permeability of 1,220 md and -5.38 skin factor. The well stimulation program was simulated numerically using an Idaho National Laboratory reservoir simulation code, FALCON. These simulations show a significant increase in the permeability of connecting fracture pathways after each stimulation event.

Enhanced geothermal system↗

DOE OSTI2024

Source of Processable Vitrimer Viscosities: Swap Frequencies and Steric Factors

Vitrimers exhibit high, processable viscosities, where other polymers do not, and are among the most promising polymers for closed-loop material circularity. We sought to investigate the underlying chemical kinetic factors that result in high viscosities for vitrimers, which are crucial to designing vitrimers with tunable viscosity. To interrogate these factors, we achieved the first simulated predictions of real vitrimer viscosities, using a novel kinetic Monte Carlo molecular dynamics method, overcoming the time and length scale gaps to predict experimental bulk viscosities. The vitrimer architecture investigated is based on poly(dimethylsiloxane) chains and vinylogous urethane bond swaps. We probed the effects of the extent of free swapping groups, %F, the activation energy, E A , and the steric factor, ρ. The steric factor is related to the intrinsic reaction probability for molecules with sufficient energy. All three factors were found to be significant, but the role of ρ was found to be the biggest and also the most underappreciated. The results show that the inclusion of accurate ρ is of critical importance for viscosity predictions, with the evidence suggesting that the typical assumption of ρ = 1 is not valid for vitrimers and that, indeed, very low steric factors are present in bond-swap vitrimers such that values of ρ < 10 –10 may be typical. This greatly influences the bond exchange rates and, ultimately, the viscosities. Recognition of this result is necessary for the prediction of vitrimer viscosities from molecular simulations and to make vitrimers by design from molecular dynamics. We also investigated the effects that E A , ρ, and the number of free swapping groups have upon vitreous range temperatures, TV, with respect to achieving a specific viscosity (η V = 1 × 10 8 Pa·s), as well as for a commonly reported higher viscosity extrapolation (η V = 1 × 10 12 Pa·s). The evidence suggests that vitrimers may follow universal curves for E A vs T V , as a function of ρ. Finally, this study achieves the first of these comparisons of molecular simulations to experiments and reveals critical insights toward creating vitrimers by design, while providing a route for the prediction of T V from kinetic Monte Carlo molecular dynamics simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1996

Guidance and Control Design for High-Speed Rollout and Turnoff (ROTO)

A ROTO architecture, braking and steering control law and display designs for a research high speed Rollout and Turnoff (ROTO) system applicable to transport class aircraft are described herein. Minimum surface friction and FMS database requirements are also documented. The control law designs were developed with the aid of a non-real time simulation program incorporating airframe and gear dynamics as well as steering and braking guidance algorithms. An attainable objective of this ROTO system, as seen from the results of this study, is to assure that the studied aircraft can land with runway occupancy times less then 53 seconds. Runway occupancy time is measured from the time the aircraft crosses the runway threshold until its wing tip clears the near side of the runway. Turnoff ground speeds of 70 knots onto 30 degree exits are allowed with dry and wet surface conditions. Simulation time history and statistical data are documented herein. Parameters which were treated as variables in the simulation study include aircraft touchdown weight/speed/location, aircraft CG, runway friction, sensor noise and winds. After further design and development of the ROTO control system beyond the system developed earlier, aft CG MD-11 aircraft no longer require auto-asymmetric braking (steering) and fly-by-wire nose gear steering. However, the auto ROTO nose gear hysteresis must be less than 2 degrees. The 2 sigma dispersion certified for MD-11 CATIIIB is acceptable. Using this longitudinal dispersion, three ROTO exits are recommended at 3300, 4950 and 6750 feet past the runway threshold. The 3300 foot exit is required for MD-81 class aircraft. Designs documented in this report are valid for the assumptions/models used in this simulation. It is believed that the results will apply to the general class of transport aircraft; however further effort is required to validate this assumption for the general case.

Goldthorpe, S. H.↗

DOE OSTI2024

Machine learning assisted prediction of tungsten heavy alloy plasma facing component performance for fusion energy applications

Tungsten and tungsten heavy alloys (WHAs), known for their remarkably high hardness, durability, and corrosion resistance, play a critical role in the thriving development of nuclear fusion reactors in recent years. However, the exploration in tungsten alloys for the nuclear-related applications has been limited by the difficulty of manufacturing and the complexity of experiments to reproduce the environment of nuclear reaction. Therefore, this project aims to utilize nanoscale simulation methods such as density functional theory (DFT) and molecular dynamics (MD) with the help of machine learning techniques to not only understand the mechanisms of tungsten alloys but also allow us to computationally predict their mechanical behaviors under extreme environments. One critical problem of the application of WHAs in nuclear reactors is the surface melting. In the current design of the SPARC reactor, the WHA, W97Ni2.1Fe0.9 or W97NiFe, is chosen to be the first wall components to confine the plasma where the particles are fiercely moving and colliding into each other to create nuclear fusion reaction. This process will generate extremely high heat flux onto these WHA tiles, leaving high surface temperature that could possibly melt the surface of the WHA tiles, As illustrated in Fig. 1(a). a laser experiment previously done illustrates that a rough surface damage would be made after the surface melting where the matrix area mainly composed of nickel and iron as shown in Fig. 1(b), will first melt and then leave vacancies between these tungsten grains. Unfortunately, these kinds of roughness on the first-wall components could be deadly to the plasma inside a Tokmak reactor because the heat that is supposed to dissipate at a designed ratio through the tiles may in turn be excessively absorbed and accumulated on any uneven area of the surface, which will eventually make the whole nuclear reaction fail. In this project, we will introduce a machine learning potential, Allegro, based on DFT calculation and then build a MD model for W-Ni-Fe alloys.

36 MATERIALS SCIENCE↗

NASA NTRS1993

Propulsion controlled aircraft research

The NASA Dryden Flight Research Facility has been conducting flight, ground simulator, and analytical studies to investigate the use of thrust modulation on multi-engine aircraft for emergency flight control. Two general methods of engine only control have been studied; manual manipulation of the throttles by the pilot, and augmented control where a computer commands thrust levels in response to pilot attitude inputs and aircraft motion feedbacks. This latter method is referred to as the Propulsion Controlled Aircraft (PCA) System. A wide variety of aircraft have been investigated. Simulation studies have included the B720, F-15, B727, B747 and MD-11. A look at manual control has been done in actual flight on the F15, T-38, B747, Lear 25, T-39, MD-11 and PA-30 Aircraft. The only inflight trial of the augmented (PCA) concept has been on an F15, the results of which will be presented below.

Fullerton, C. Gordon↗

NASA NTRS2016

Phase-Retrieval Uncertainty Estimation and Algorithm Comparison for the JWST-ISIM Test Campaign

Phase retrieval, the process of determining the exitpupil wavefront of an optical instrument from image-plane intensity measurements, is the baseline methodology for characterizing the wavefront for the suite of science instruments (SIs) in the Integrated Science Instrument Module (ISIM) for the James Webb Space Telescope (JWST). JWST is a large, infrared space telescope with a 6.5-meter diameter primary mirror. JWST is currently NASA's flagship mission and will be the premier space observatory of the next decade. ISIM contains four optical benches with nine unique instruments, including redundancies. ISIM was characterized at the Goddard Space Flight Center (GSFC) in Greenbelt, MD in a series of cryogenic vacuum tests using a telescope simulator. During these tests, phase-retrieval algorithms were used to characterize the instruments. The objective of this paper is to describe the Monte-Carlo simulations that were used to establish uncertainties (i.e., error bars) for the wavefronts of the various instruments in ISIM. Multiple retrieval algorithms were used in the analysis of ISIM phase-retrieval focus-sweep data, including an iterativetransform algorithm and a nonlinear optimization algorithm. These algorithms emphasize the recovery of numerous optical parameters, including low-order wavefront composition described by Zernike polynomial terms and high-order wavefront described by a point-by-point map, location of instrument best focus, focal ratio, exit-pupil amplitude, the morphology of any extended object, and optical jitter. The secondary objective of this paper is to report on the relative accuracies of these algorithms for the ISIM instrument tests, and a comparison of their computational complexity and their performance on central and graphical processing unit clusters. From a phase-retrieval perspective, the ISIM test campaign includes a variety of source illumination bandwidths, various image-plane sampling criteria above and below the Nyquist- Shannon critical sampling value, various extended object sizes, and several other impactful effects.

Design Analysis↗

DOE OSTI2021

Simulation of Hurricane Harvey flood event through coupled hydrologic-hydraulic models: Challenges and next steps

Using the 2017 Hurricane Harvey flood event as a test case, this study set up a series of sensitivity analyses to highlight three challenges associated with large-scale flood inundation modeling, including (a) model parameterization, (b) errors in digital elevation models, and (c) effects of reservoir retention. Driven by radar-based hourly rainfall data, a series of hydrologic-hydraulic models including the VIC hydrologic model, RAPID routing model, and Flood2D-GPU hydrodynamic model are set up over Harris County, Texas, to simulate flood inundation and hazards. The results demonstrate the importance of hydrologic parameters in improving flood modeling. For a large flood event such as Hurricane Harvey, the effect of the initial water depths is insignificant. The Manning's n values may increase the peak water depth by ~1%, the flood extents by 65km 2 , and the high danger zone by ~6%. On the contrary, the bathymetry correction factors may reduce the flood extent by ~1.4% and the high-danger zone by ~4%. Reducing the reservoir storage capacity to 1% may increase the flood extent by ~4% and the high-danger zone by ~17%. This study may provide supporting information to guide and prioritize the development of future high-performance computing hydrodynamic large-scale flood simulations.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Importance of Nuclear Quantum Effects on Aqueous Electrolyte Transport under Confinement in Ti 3 C 2 MXenes

Protons display a high chemical activity and strongly affect the charge storage capability in confined interlayer spaces of two-dimensional (2D) materials. As such, an accurate representation of proton dynamics under confinement is important for understanding and predicting charge storage dynamics in these materials. While often ignored in atomistic-scale simulations, nuclear quantum effects (NQEs), e.g., tunneling, can be significant under confinement even at room temperature. Here, using the thermostatted ring polymer molecular dynamics implementation of path integral molecular dynamics (PIMD) in conjunction with the ReaxFF force field, density functional tight binding (DFTB), and NequIP neural network potential simulations, we investigate the role of NQEs on proton and water transport in bulk water and aqueous electrolytes under confinement in Ti 3 C 2 MXenes. Although overall NQEs are relatively small, especially in bulk, we find that they can alter both quantitative values and qualitative trends on both proton transport and water self-diffusion under confinement relative to classical MD predictions. Therefore, our results suggest the need for NQEs to be considered to simulate aqueous systems under confinement for both qualitative and quantitative accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2019

Investigating Sources of Variability and Error in Simulations of Carbon Dioxide in an Urban Region

Greenhouse gas (GHG) emissions estimation methods that use atmospheric trace gas observations, including inverse modeling techniques, perform better when carbon dioxide (CO2) fluxes are more accurately transported and dispersed in the atmosphere by a numerical model. In urban areas, transport and dispersion is particularly difficult to simulate using current mesoscale meteorological models due, in part, to added complexity from surface heterogeneity and fine spatial/temporal scales. It is generally assumed that the errors in GHG estimation methods in urban areas are dominated by errors in transport and dispersion. Other significant errors include, but are not limited to, those from assumed emissions magnitude and spatial distribution. To assess the predictability of simulated trace gas mole fractions in urban observing systems using a numerical weather prediction model, we employ an Eulerian model that combines traditional meteorological variables with multiple passive tracers of atmospheric CO2 from anthropogenic inventories and a biospheric model. The predictability of the Eulerian model is assessed by comparing simulated atmospheric CO2 mole fractions to observations from four in situ tower sites (three urban and one rural) in the Washington DC/Baltimore, MD area for February 2016. Four different gridded fossil fuel emissions inventories along with a biospheric flux model are used to create an ensemble of simulated atmospheric CO2 observations within the model. These ensembles help to evaluate whether the modeled observations are impacted more by the underlying emissions or transport. The spread of modeled observations using the four emission fields indicates the model's ability to distinguish between the different inventories under various meteorological conditions. Overall, the Eulerian model performs well; simulated and observed average CO2 mole fractions agree within 1% when averaged at the three urban sites across the month. However, there can be differences greater than 10% at any given hour, which are attributed to complex meteorological conditions rather than differences in the inventories themselves. On average, the mean absolute error of the simulated compared to actual observations is generally twice as large as the standard deviation of the modeled mole fractions across the four emission inventories. This result supports the assumption, in urban domains, that the predicted mole fraction error relative to observations is dominated by errors in model meteorology rather than errors in the underlying fluxes in winter months. As such, minimizing errors associated with atmospheric transport and dispersion may help improve the performance of GHG estimation models more so than improving flux priors in the winter months. We also find that the errors associated with atmospheric transport in urban domains are not restricted to certain times of day. This suggests that atmospheric inversions should use CO2 observations that have been filtered using meteorological observations rather than assuming that meteorological modeling is most accurate at certain times of day (such as using only mid-afternoon observations).

CO2↗

DOE OSTI2025

Laser‐Powder Melt Pool Solidification Dynamics and Microstructural Engineering of Ti‐5553 Microlattices

The fine geometric and topological control afforded by additive manufacturing technologies has enabled the manufacture of architected materials across length scales, and enabling tunable mechanical performance as a function of local and global design. Progress has been made to tune the mechanical response of architected materials through geometry, but understanding how the geometry and processing conditions will inform the microstructure remains a challenge due to the rapid solidification in laser powder bed fusion. This study uses in situ X-ray imaging and electron backscatter diffraction microscopy to demonstrate that the melt pool size, microstructure morphology, and elastic strain distribution is influenced by a combination of lattice geometry and laser processing conditions. These results indicate that within larger melt pools the local thermal gradients are sufficient to enable a columnar-to-equiaxed transition across the melt pool. Furthermore, the solidification mechanisms producing these microstructures are examined across the first 5 ms of melting and solidification, described via in situ high-speed X-ray imaging and mirrored via multiphysics simulation.

additive manufacturing↗

DOE OSTI2024

Coupled management of electric vehicle workplace charging and office building loads

Significant building energy savings are realized through heating, ventilation, and air conditioning (HVAC) setpoint adjustment and daylighting control. Workplace charging (WPC) enables colocation of electric vehicles (EVs) with office building loads. We proposed managing energy use of workplace EV charging and the office building and determined the number of EVs that building energy savings can facilitate charging. We simulated building energy savings in typical medium offices in Chicago IL, Baltimore MD, and Houston TX, spanning three US climate regions. Considering the EV hosting capacity of the saved building energy and travel patterns of roundtrip commuting, we minimized EV charging costs under time-of-use electricity pricing. Managed WPC can reduce charging electricity bills compared to first-come, first-served charging. The ratio of EVs to chargers, the coincident period of commuters’ dwell time and lower electricity prices, and the number of EVs in the office impacted the economic benefits achieved through charging management.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗