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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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NASA NTRS1996

Structural dynamic model obtained from flight use with piloted simulation and handling qualities analysis

The ability to use flight data to determine an aircraft model with structural dynamic effects suitable for piloted simulation. and handling qualities analysis has been developed. This technique was demonstrated using SR-71 flight test data. For the SR-71 aircraft, the most significant structural response is the longitudinal first-bending mode. This mode was modeled as a second-order system, and the other higher order modes were modeled as a time delay. The distribution of the modal response at various fuselage locations was developed using a uniform beam solution, which can be calibrated using flight data. This approach was compared to the mode shape obtained from the ground vibration test, and the general form of the uniform beam solution was found to be a good representation of the mode shape in the areas of interest. To calibrate the solution, pitch-rate and normal-acceleration instrumentation is required for at least two locations. With the resulting structural model incorporated into the simulation, a good representation of the flight characteristics was provided for handling qualities analysis and piloted simulation.

Powers, Bruce G.↗

DOE OSTI2019

Generation and characterization of carbon fiber microstructure in atomistic simulations

A clear understanding of carbon fiber (CF) microstructure is necessary for the development of high strength CFs. Here, we present an atomistic approach for generating and characterizing realistic mi- crostructures of CFs. Large-scale reactive molecular dynamics simulations are used to generate a set of distinct CF microstructures. Comprehensive characterization of the simulated microstructures is enabled by the development of a suite of computational structural analysis tools capable of evaluation of hy- bridization states of carbon atoms, populations and orientations of individual carbon rings, degree of graphitization, and pore size distribution. The calculation of X-ray diffraction profiles provides a direct link between the structural features of simulated samples and experimental data available for CFs. The CF generation algorithm is shown to produce microstructures with experimental densities and with structural characteristics matching those of PAN-based CFs. The key structural features affecting the properties of CFs, such as the relative fractions of graphitic, turbostratic and amorphous micro- constituents, degree of alignment, pore size distributions, and chemical cross-linking can be effectively controlled in simulations, thus enabling efficient exploration of structureeproperties relationships in CFs. The capabilities of the developed approach are illustrated by performing computational analysis of the mechanical deformation and fracture of CFs under axial tensile loading.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Structural basis of transcription: RNA polymerase II substrate binding and metal coordination using a free-electron laser

Catalysis and translocation of multisubunit DNA-directed RNA polymerases underlie all cellular mRNA synthesis. RNA polymerase II (Pol II) synthesizes eukaryotic pre-mRNAs from a DNA template strand buried in its active site. Structural details of catalysis at near-atomic resolution and precise arrangement of key active site components have been elusive. Here, we present the free-electron laser (FEL) structures of a matched ATP-bound Pol II and the hyperactive Rpb1 T834P bridge helix (BH) mutant at the highest resolution to date. The radiation-damage-free FEL structures reveal the full active site interaction network, including the trigger loop (TL) in the closed conformation, bonafide occupancy of both site A and B Mg 2+ , and, more importantly, a putative third (site C) Mg 2+ analogous to that described for some DNA polymerases but not observed previously for cellular RNA polymerases. Molecular dynamics (MD) simulations of the structures indicate that the third Mg 2+ is coordinated and stabilized at its observed position. TL residues provide half of the substrate binding pocket while multiple TL/BH interactions induce conformational changes that could allow translocation upon substrate hydrolysis. Consistent with TL/BH communication, a FEL structure and MD simulations of the T834P mutant reveal rearrangement of some active site interactions supporting potential plasticity in active site function and long-distance effects on both the width of the central channel and TL conformation, likely underlying its increased elongation rate at the expense of fidelity.

Science & Technology - Other Topics↗

DOE OSTI2022

Role of Molecular Simulations in the Design of Metal–Organic Frameworks for Gas-Phase Thermocatalysis: A Perspective

Here, metal organic frameworks (MOFs) are highly tunable porous crystalline solids with spatially and electronically isolated catalytically active sites that have been demonstrated for a variety of thermo-, redox-, and photocatalytic reactions. Their tunable natures and relatively well-defined active sites make them advantageous for catalyst design, and molecular simulations have proven highly valuable in this endeavor. However, complexities in the MOF structure require advanced simulation strategies that accurately capture quantum chemistry at the strongly correlated transition metal cation active sites, compositional and structural changes caused by finite temperature and pressure reaction conditions, and transport effects in variously sized pore environments. Luckily, several groups have started using such simulation strategies, paving the way for rich opportunities to design MOF catalysts. Herein, we highlight such examples and provide a perspective on the needs for molecular simulations in the design of MOF catalysts moving forward.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Quantifying Membrane Structure and Dynamics during Bioproduct Production in Zymomonas mobilis by Molecular Simulation

The conversion of lignocellulosic biomass into biofuels and bioproducts by microbial biorefineries is central to a sustainable chemical industry. Zymomonas mobilis is one such biorefinery chassis and is resistant to ethanol stress, leading to its use in biomass conversion to biofuels and bioproducts. However, Z. mobilis growth is often inhibited by organic acids, aldehydes, alcohols, ketones, and amides found in biomass hydrolysate. The resulting slow growth inhibits production and as a result drives up the price for the resulting products. One hypothesis is that these molecules interact with or disrupt the bacterial membrane, triggering stress responses and hindering growth. To test this hypothesis at the molecular level, we employ all-atom molecular dynamics (MD) simulations to investigate lignocellulose-derived small molecules and their impact on a biologically relevant Z. mobilis membrane model. Simulations were conducted across a range of inhibitor concentrations from 0 to 2.5 mol %, analyzing key membrane properties such as area per lipid (APL), membrane thickness, lipid-order parameter (−S CH ), lateral diffusion coefficient (D xy ), and permeability coefficient (Pm). From simulation, we observed altered membrane structure and dynamics at these modest small molecule concentrations commonly found in hydrolysates. Generally, the membranes become thinner, with a higher area per lipid and lower-order parameter as the small molecule concentration increases. These trends are stronger for more hydrophobic molecules with greater hydrophobic bulk, as isobutanol, propanol, and propanoic acid showed greater membrane perturbations as the concentration increased compared to other small molecules. Tracking small molecule distributions directly in our equilibrium simulations allows us to determine concentration-dependent free energy profiles for these molecules. While the trends are noisy, generally the barriers to crossing the membrane decrease as the concentration increases, indicating that the membranes become leakier as small molecule concentrations rise. Comparing between native Z. mobilis membranes with hopanoids and membranes sharing the same phospholipid composition but without hopanoids, hopanoids stabilize and order the membrane for smaller molecules to maintain membrane structure but appear insufficient for larger hydrophobic molecules like isobutanol. These findings provide a mechanistic understanding of how small molecules found in biomass degradation streams interact with the Z. mobilis membrane, offering valuable insights for future strain engineering efforts to optimize biofuel and bioproduct synthesis from biomass feedstocks by highlighting limits to small molecule tolerance. This knowledge can guide the modification of membrane composition to develop more robust microbes, thereby improving microbial survival and yields in industrial contexts.

Singh, Nitin Kumar [Michigan State Univ., East Lan↗

NASA NTRS1989

Futurepath: The Story of Research and Technology at NASA Lewis Research Center

The story of research and technology at NASA Lewis Research Center's Structures Division is presented. The job and designs of the Structures Division needed for flight propulsion is described including structural mechanics, structural dynamics, fatigue, and fracture. The video briefly explains why properties of metals used in structural mechanics need to be tested. Examples of tests and simulations used in structural dynamics (bodies in motion) are briefly described. Destructive and non-destructive fatigue/fracture analysis is also described. The arc sprayed monotape (a composite material) is explained, as are the programs in which monotape plays a roll. Finally, the National Aero-Space Plane (NASP or x-30) is introduced, including the material development and metal matrix as well as how NASP will reduce costs for NASA.

Source record↗

DOE OSTI2024

A Finite Difference informed Random Walk solver for simulating radiation defect evolution in polycrystalline structures with strongly inhomogeneous diffusivity

Diffusivity of species and defects on grain boundaries is usually several orders of magnitude larger than that inside grains. Such strongly inhomogeneous diffusivity requires prohibitively high computational demands for modeling microstructural evolution. Here, this paper presents a highly-efficient numerical solver, combining the Finite Difference method and Random Walk model, designed for accurately modeling strongly inhomogeneous diffusion within polycrystalline structures. The proposed solver, termed Finite Difference informed Random Walk (FDiRW), integrates a customized Finite Difference (cFD) scheme tailored for fast diffusion along thin grain boundaries represented by a single-layer of nodes. Numerical experiments demonstrate that the FDiRW solver achieves an impressive efficiency gain of 1560x compared to traditional Finite Difference methods while maintaining accuracy, making it feasible for personal computer machines to handle diffusional systems with strongly inhomogeneous diffusivity across static polycrystalline microstructures. The model has been successfully applied to simulate radiation defect evolution, showcasing its scalability to engineering scales in both length and time dimensions.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Real-time dynamics and structures of supported subnanometer catalysts via multiscale simulations

Understanding the performance of subnanometer catalysts and how catalyst treatment and exposure to spectroscopic probe molecules change the structure requires accurate structure determination under working conditions. Experiments lack simultaneous temporal and spatial resolution and could alter the structure, and similar challenges hinder first-principles calculations from answering these questions. Here, we introduce a multiscale modeling framework to follow the evolution of subnanometer clusters at experimentally relevant time scales. We demonstrate its feasibility on Pd adsorbed on CeO 2 (111) at various catalyst loadings, temperatures, and exposures to CO. We show that sintering occurs in seconds even at room temperature and is mainly driven by free energy reduction. It leads to a kinetically (far from equilibrium) frozen ensemble of quasi-two-dimensional structures that CO chemisorption and infrared experiments probe. CO adsorption makes structures flatter and smaller. High temperatures drive very rapid sintering toward larger, stable/metastable equilibrium structures, where CO induces secondary structure changes only.

36 MATERIALS SCIENCE↗

NASA NTRS1988

Effects of stratospheric lapse rate on thunderstorm cloud-top structure in a three-dimensional numerical simulation. I - Some basic results of comparative experiments

The effects of stratospheric temperature lapse rate on cloud top height/temperature structure for strongly sheared, mature, isolated midlatitude thunderstorms are investigated by performing three different experiments with an anelastic, three-dimensional model: (1) with an assumed stratospheric lapse rate of 0 K/km (i.e., the isothermal case), (2) with 3 K/km, and (3) with -3 K/km (i.e., the case of inversion). Kinematic storm structure is very similar in all three cases, especially in the troposphere; a strong quasi-steady updraft evolves and splits into a dominant cyclonic overshooting right-mover and a weaker, anticyclonic left-mover that does not reach the tropopause.

Schlesinger, Robert E.↗

NASA NTRS1993

Quantitative analysis of voids in percolating structures in two-dimensional N-body simulations

We present in this paper a quantitative method for defining void size in large-scale structure based on percolation threshold density. Beginning with two-dimensional gravitational clustering simulations smoothed to the threshold of nonlinearity, we perform percolation analysis to determine the large scale structure. The resulting objective definition of voids has a natural scaling property, is topologically interesting, and can be applied immediately to redshift surveys.

Harrington, Patrick M.↗

DOE OSTI2023

The Future Electron-Ion Collider

Generalized Parton Distributions include rich information and became a powerful tool for studying hadron structure. Deeply Virtual Compton Scattering is the golden channel to access GPDs. The development of high luminosity and high-acceptance detectors (Electron-Ion Collider) allows physicists to overcome the difficulty of DVCS measurements. The outstanding performance of the accelerator performs the eA collisions at the center of mass energy from 20 to 140 GeV, while the luminosity at the scale of 1034 cm?2s?1. The new type of high-density crystal, PWO-II, produced by CRYTUR in 2×2×20 cm3 will be utilized in the calorimeter. The transparency of PWO-II crystals is > 70% at 620 nm, > 60% at 420 nm, and >35% at 360 nm. The crystals also show good radiation hardness under 30 Gy radiation exposure. Ten PWO-II crystals have a uniform light yield at 30 p.e./MeV, providing sufficient light yield to reduce the fluctuation of the energy measurements. Near 3000 crystals were constructed inside the 12-sided polygon supporting structure in the simulation. The island clustering algorithm was used for reconstructed the energy. The energy resolution study by the particle gun shows the stochastic term and constant term are 1.8% and 1.2%, respectively. The spatial resolution of NEEMC varies from 5% to 15% of the crystal?s width depending on the particle?s incident angle. The pion rejection of NEEMC can reach 103 with electron efficiency > 85% when the particle?s energy is larger than 1GeV. The Pi0- identified efficiency study can be interpreted as finding the local maxima in the single cluster caused by two high energy close photons. The study results show that efficiency is nearly 100% for pi0 energy is smaller than 10 GeV, and efficiency drops to 30% with 20 GeV pi0. The new type of 3x3 pixelated AC-LGAD were wire bonded to ALTIROC for performance test. The cross-talk between the adjacent channels is about 20% for VPA and 10% for TZ. A series of the TDC characteristic measurements show that the jitter for both preamplifiers is about 20 ps, and the time-walk effect is mild for inject charge > 12 pF. Furthermore, the beta source radiation results quantify the sharing scale of the 3x3 pixels AC-LGAD (? 20%). The electronics simulation study results show no significant changes in the spatial resolution, whether ADC resolution is 8, 10, or 12 bits. The 8-bit ADC is decided to use in the EICROC as it has a smaller size and power consumption than the 10-bit and 12-bit ADC. The ECCE is one of the full detector proposals for EIC. The new type of DVCS generator, called TOPEG, is used to generate the high acceptance beam configurations of 18×110 GeV2 electron and 4He. The acceptance study shows a -1.8 < ? < -1.4 gap between the BEMC and EEMC. The 10?x,y geometry cut is applied on the Roman Pots, so the acceptance of Roman Pots quickly drops to 0% when the polar angle of the recoiled 4He < 2 mrad. This primary ECCE simulation study suggests extending the acceptance of BEMC longitudinally as the structure limits the radial size of EEMC. The acceptance of the Roman Pots is still challenging. In 2023, The overall design of ePIC was finalized by merging two full detector proposals (ECCE and ATHENA) after a series of intensive simulation studies.

Wang, Pu-Kai↗

NASA NTRS1985

Numerical simulation of precipitation induced downbursts

Using the Terminal Area Simulation System (TASS), numerical simulations of downburst structure and sensitivity, based on vertical profiles of environmental temperature, humidity and wind velocity observed during the June and August 1982 JAWS project, are presented. Two-dimensional axisymmetric simulations examining downburst evolution, structure and sensitivity, assume a 40-m constant grid size on a 10-km diameter 5-km deep cylindrical domain. The three-dimensional experiment, examining the effects of vertical wind shear and other asymmetrical aspects of the downpour, assumed a 500-m constant horizontal grid size and a 35 x 35 x 18.5-km area. In the downburst primary structure depicted, outflow speeds were found to be sensitive to environmental temperature and humidity, as well as to precipitation radius and intensity. A vortex ring was found to propagate downwards, and maximum outflow winds occur when the vortex ring first reaches the surface.

Proctor, F. H.↗

NASA NTRS1992

Design for progressive fracture in composite shell structures

The load carrying capability and structural behavior of composite shell structures and stiffened curved panels are investigated to provide accurate early design loads. An integrated computer code is utilized for the computational simulation of composite structural degradation under practical loading for realistic design. Damage initiation, growth, accumulation, and propagation to structural fracture are included in the simulation. Progressive fracture investigations providing design insight for several classes of composite shells are presented. Results demonstrate the significance of local defects, interfacial regions, and stress concentrations on the structural durability of composite shells.

Minnetyan, Levon↗

NASA NTRS2007

Development of Probabilistic Structural Analysis Integrated with Manufacturing Processes

An effort has been initiated to integrate manufacturing process simulations with probabilistic structural analyses in order to capture the important impacts of manufacturing uncertainties on component stress levels and life. Two physics-based manufacturing process models (one for powdered metal forging and the other for annular deformation resistance welding) have been linked to the NESSUS structural analysis code. This paper describes the methodology developed to perform this integration including several examples. Although this effort is still underway, particularly for full integration of a probabilistic analysis, the progress to date has been encouraging and a software interface that implements the methodology has been developed. The purpose of this paper is to report this preliminary development.

Pai, Shantaram S.↗

DOE OSTI2025

Understanding Differences in Water Adsorption Isotherms: Structural Variations, Force Fields, and Monte Carlo Simulation Approaches

Accurate prediction of water adsorption in micro- and mesoporous materials with hydrophobic pores is essential for the design and characterization of advanced adsorbent materials for separation and energy applications. Here, we assess the reproducibility and consistency of water adsorption isotherms in two microporous all-silica MFI zeolite structures (MFI-K and MFI-O) using two different zeolite force fields and three simulation approaches: grand canonical Monte Carlo (GCMC), Gibbs ensemble Monte Carlo (GEMC), and transition matrix Monte Carlo (TMMC). We demonstrate that consistent treatment of the bulk fluid phase in GCMC and TMMC simulations is critical for reconciling isotherms across methods, and we construct simulation-based equations of state for the TIP4P water model to enable rigorous fugacity-to-pressure conversions. Large shifts in the isotherms are observed for two zeolite force fields developed using different parametrization strategies, with the GCS force field representing implicitly a defect-containing all-silica zeolite, whereas the TraPPE-zeo force field accurately represents an essentially defect-free all-silica zeolite. While water in the van Koningsveld structure of MFI exhibits a first-order phase transition and condensation-like step for adsorption near room temperature, water in the Olson structure of MFI displays continuous adsorption, attributed to differences in the adsorption free energy landscapes. Structural analysis reveals that small geometric variations, particularly Si–O–Si bond angles near the strongest adsorption sites, lead to these substantial differences in adsorption behavior. Furthermore, our results highlight the sensitivity of simulated water adsorption isotherms in hydrophobic frameworks to seemingly small differences in the framework structures, force field parametrization, and simulation approaches.

36 MATERIALS SCIENCE↗

NASA NTRS1986

Computational engine structural analysis

A significant research activity at the NASA Lewis Research Center is the computational simulation of complex multidisciplinary engine structural problems. This simulation is performed using computational engine structural analysis (CESA) which consists of integrated multidisciplinary computer codes in conjunction with computer post-processing for problem-specific application. A variety of the computational simulations of specific cases are described in some detail in this paper. These case studies include: (1) aeroelastic behavior of bladed rotors, (2) high velocity impact of fan blades, (3) blade-loss transient response, (4) rotor/stator/squeeze-film/bearing interaction, (5) blade-fragment/rotor-burst containment, and (6) structural behavior of advanced swept turboprops. These representative case studies are selected to demonstrate the breath of the problems analyzed and the role of the computer including post-processing and graphical display of voluminous output data.

Chamis, C. C.↗

NASA NTRS1986

Computational engine structural analysis

Chamis, C. C.↗

NASA NTRS1995

Microwave and infrared simulations of an intense convective system and comparison with aircraft observations

A three-dimensional cloud model, radiative transfer model-based simulation system is tested and validated against the aircraft-based radiance observations of an intense convective system in southeastern Virginia on 29 June 1986 during the Cooperative Huntsville Meteorological Experiment. NASA's ER-2, a high-altitude research aircraft with a complement of radiometers operating at 11-micrometer infrared channel and 18-, 37-, 92-, and 183-GHz microwave channels provided data for this study. The cloud model successfully simulated the cloud system with regard to aircraft- and radar-observed cloud-top heights and diameters and with regard to radar-observed reflectivity structure. For the simulation time found to correspond best with the aircraft- and radar-observed structure, brightness temperatures T(sub b) are simulated and compared with observations for all the microwave frequencies along with the 11-micrometer infrared channel. Radiance calculations at the various frequencies correspond well with the aircraft observations in the areas of deep convection. The clustering of 37-147-GHz T(sub b) observations and the isolation of the 18-GHz values over the convective cores are well simulated by the model. The radiative transfer model, in general, is able to simulate the observations reasonably well from 18 GHz through 174 GHz within all convective areas of the cloud system. When the aircraft-observed 18- and 37-GHz, and 90- and 174-GHz T(sub b) are plotted against each other, the relationships have a gradual difference in the slope due to the differences in the ice particle size in the convective and more stratiform areas of the cloud. The model is able to capture these differences observed by the aircraft. Brightness temperature-rain rate relationships compare reasonably well with the aircraft observations in terms of the slope of the relationship. The model calculations are also extended to select high-frequency channels at 220, 340, and 400 GHz to simulate the Millimeter-wave Imaging Radiometer aircraft instrument to be flown in the near future. All three of these frequencies are able to discriminate the convective and anvil portions of the system, providing useful information similar to that from the frequencies below 183 GHz but with potentially enhanced spatial resolution from a satellite platform. In thin clouds, the dominant effect of water vapor is seen at 174, 340, and 400 GHz. In thick cloudy areas, the scattering effect is dominant at 90 and 220 GHz, while the overlaying water vapor can attenuate at 174, 340, and 400 GHz. All frequencies (90-400 GHz) show strong signatures in the core.

Prasad, N.↗