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

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All sourcesNASA NTRSDOE OSTI
NASA NTRS2019

Experimental Methods in Materials for Structural Impact Dynamics

Over the past two decades significant technological advances have completely changed the way in which experimental testing is conducted in Structural Impact Dynamics applications. Probably the two most significant advances have been the advent of high speed digital video cameras and the use of Digital Image Correlation techniques to measure deformations and strains at high rates. These advances have led to significantly more accurate measurements of material and structural response under high rate loading, which has also led to advances in computational modeling techniques for Impact Dynamics. In this address we will review the past, present and what the future may hold for experimental methods in the field of Structural Impact Dynamics.

Structural Impact Dynamics↗
DOE OSTI2021

Effect of water models on structure and dynamics of lignin in solution

Lignin, a major biomass component, can be an excellent source for different monomers in the polymer industry. However, the complex and heterogeneous structure of lignin poses a significant challenge for designing energy-efficient processes for depolymerization. As many proposed depolymerization processes are solvothermal, it is essential to understand the structure and dynamics of lignin in solution, in particular aqueous solution. Here, we utilize molecular dynamics simulations to understand the effect of water models on the structure and dynamics of different model lignin oligomers (softwood and hardwood) as a function of temperature. We have examined three different water models: TIP3P, TIP4P/Ew, and flexible SPC/Fw. We find that the diffusion constant of lignin oligomers in an aqueous solution differs significantly depending on the water model used. The diffusion constant of lignin in the TIP3P water model is almost twice as large as that in SPC/Fw and TIP4P/Ew. The softwood and hardwood oligomers adopt an extended structure in TIP3P water compared to SPC/Fw and TIP4P/Ew. Given the different levels of sensitivity of transport and structural properties of aqueous lignin on water models, it is important to take these into account when discussing results from a specific water model.

09 BIOMASS FUELS↗
DOE OSTI2023

Probing the Structure and Dynamics of Fluid Mixtures in Porous Materials Through Ultrafast Vibrational Spectro-Microscopy and Many-Body Molecular Dynamics

This research program focused on the characterization of both molecular structure and dynamics of aqueous solutions in various metal-organic frameworks (MOFs) and organic polymers that have recently been proposed for applications in water treatment technologies. This was accomplished by integrating ultrafast vibrational spectroscopy and microscopy, which are sensitive to local environments, molecular orientation, and dynamical couplings, with many-body molecular dynamics (MB-MD) simulations, which enable realistic modeling of aqueous systems and porous materials under different thermodynamic conditions. Our studies allowed for identifying the physical mechanisms and characterizing the underlying molecular interactions between water and host materials that determine the adsorption and transport processes of water in various MOFs and β-cyclodextrin polymers – prototypical examples of porous materials and polymers, that have recently been proposed for technological applications in water purification. By combining bulk- and surface-sensitive, spatially resolved ultrafast vibrational spectroscopy with MB-MD simulations, it was possible to gain broad insight into the structure and mobility of water under heterogeneous confinement at various length scales. In particular, measurements of surface- and bulk-sensitive vibrational spectra at single crystal level, integrated with MB-MD simulations were used to characterize domain-specific, structure–binding affinity relationships. Besides providing specific information about the behavior of aqueous solutions in prototypical MOFs and organic polymers for potential applications in water treatment technologies, our studies also provided fundamental insights into the properties of aqueous solutions in confined heterogeneous environments, which have broad implications in many areas, ranging from heterogeneous catalysis to oil recovery, ion transport processes, and reaction-diffusion processes in crowded systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Estimation of full-field dynamic strains from digital video measurements of output-only beam structures by video motion processing and modal superposition

Strain is an necessary quantity to characterize local structural behaviors and directly correlates with structural damage initiation and development that is within local regions. Strain measurement at high spatial resolution (density) locations is thus required to characterize local structural behaviors and detect potential local damage. Traditional contact-type strain gauges are mostly discrete point-wise sensors that can only be placed in a limited number of positions. Distributed optical fiber sensing techniques can measure strains at spatially dense measurement points, but their instrumentation is a time- and labor-intensive process associated with the issue of the fragility of fibers. Noncontact optical measurement techniques, such as a family of interferometry techniques using laser beams (e.g., laser Doppler vibrometers), can provide vibration measurement at high density spatial points without the need to install sensors on the structure. Yet, these measurement devices are active sensing methods that are relatively expensive and vulnerable to ambient motion. Photogrammetry is an alternative noncontact optical measurement method using (passive) white-light imaging of digital video cameras that are relatively low-cost, agile, and provides simultaneous measurements at high spatial density locations where every pixel becomes a measurement point. Among others, digital image correlation can achieve full-field deformation measurements and subsequently estimate the full-field strains. However, it is computationally extensive. This research develops a new efficient approach to estimate the full-field (as many measurement points as the pixel number of the video frame on the structure) dynamic strains at high-spatial (pixel)-resolution/density location points from the digital video measurement of output-only vibrating structures. The developed approach is based on phase-based video motion estimation and modal superposition of structural dynamic response. Moreover, the method is augmented by a high-fidelity finite element model, which is updated with the full-field experimental modal parameters “blindly” identified from the video measurement of the output-only structure. Laboratory experiments are conducted to validate the method on a bench-scale cantilever beam structure. Results demonstrate that the full-field dynamic strain estimated by the developed approach from the video measurement of the output-only vibrating beam match very well those directly measured by the strain gauges (at discrete measurement points). Some factors associated with the effectiveness of the method are experimentally studied and discussed.

47 OTHER INSTRUMENTATION↗
DOE OSTI2019

Single-spin sensing of domain-wall structure and dynamics in a thin-film skyrmion host

Skyrmions are nanoscale magnetic structures with features promising for future low-power memory or logic devices. In this work, we demonstrate scanning techniques based on nitrogen vacancy center magnetometry that simultaneously probe both the magnetic dynamics and structure of room temperature skyrmion bubbles in a thin-film system Ta/CoFeB/MgO. We confirm the handedness of the Dzyaloshinskii-Moriya interaction in this material and extract the magnitude of the helicity angle of the skyrmion bubbles. Our measurements also show that the skyrmion bubbles in this material change size in discrete steps, dependent on the local pinning environment, with their average size determined dynamically as their domain walls hop between pinning sites. In addition, an increase in magnetic field noise is observed near skyrmion bubble domain walls. These measurements highlight the importance of interactions between internal degrees of freedom of skyrmion bubble domain walls and pinning sites in thin-film systems. Furthermore, our observations have relevance for future devices based on skyrmion bubbles where pinning interactions will determine important aspects of current-driven motion.

36 MATERIALS SCIENCE↗
NASA NTRS1973

NASTRAN analysis of the 1/8-scale space shuttle dynamic model

The space shuttle configuration has more complex structural dynamic characteristics than previous launch vehicles primarily because of the high model density at low frequencies and the high degree of coupling between the lateral and longitudinal motions. An accurate analytical representation of these characteristics is a primary means for treating structural dynamics problems during the design phase of the shuttle program. The 1/8-scale model program was developed to explore the adequacy of available analytical modeling technology and to provide the means for investigating problems which are more readily treated experimentally. The basic objectives of the 1/8-scale model program are: (1) to provide early verification of analytical modeling procedures on a shuttle-like structure, (2) to demonstrate important vehicle dynamic characteristics of a typical shuttle design, (3) to disclose any previously unanticipated structural dynamic characteristics, and (4) to provide for development and demonstration of cost effective prototype testing procedures.

Bernstein, M.↗
DOE OSTI2022

Structural and dynamic properties of solvated hydroxide and hydronium ions in water from ab initio modeling

Predicting the asymmetric structure and dynamics of solvated hydroxide and hydronium in water from ab initio molecular dynamics (AIMD) has been a challenging task. The difficulty mainly comes from a lack of accurate and efficient exchange–correlation functional in elucidating the amphiphilic nature and the ubiquitous proton transfer behaviors of the two ions. By adopting the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation functional in AIMD simulations, we systematically examine the amphiphilic properties, the solvation structures, the electronic structures, and the dynamic properties of the two water ions. In particular, we compare these results to those predicted by the PBE0-TS functional, which is an accurate yet computationally more expensive exchange–correlation functional. We demonstrate that the general-purpose SCAN functional provides a reliable choice for describing the two water ions. Specifically, in the SCAN picture of water ions, the appearance of the fourth and fifth hydrogen bonds near hydroxide stabilizes the pot-like shape solvation structure and suppresses the structural diffusion, while the hydronium stably donates three hydrogen bonds to its neighbors. We apply a detailed analysis of the proton transfer mechanism of the two ions and find the two ions exhibit substantially different proton transfer patterns. In conclusion, our AIMD simulations indicate that hydroxide diffuses more slowly than hydronium in water, which is consistent with the experimental results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Structure and Dynamics of Polysulfide Clusters in a Nonaqueous Solvent Mixture of 1,3-Dioxolane and 1,2-Dimethoxyethane

Molecular clustering and associated dynamic processes of lithium polysulfide species were unraveled using classical molecular dynamics and ab initio metadynamics calculations. The spectroscopic signatures of polysulfide clusters were analyzed using a multimodal analysis including experimental and computational nuclear magnetic resonance (NMR) and X-ray absorption spectroscopies. Lithium polysulfide solutes (Li 2 S 4 , Li 2 S 6 , and Li 2 S 8 ) and their mixtures in a 1,3-dioxolane and 1,2-dimethoxyethane (DOL/DME) solvent undergo aggregation driven by intramolecular lithium–sulfur (Li–S) interactions, leading to distributions of cluster sizes, which could critically influence the functioning of lithium–sulfur batteries. Representative polysulfide clusters with systematic increases in molecular size were extracted from the classical molecular dynamics trajectories for subsequent structural and spectroscopic property calculations using density functional theory analysis. Structural analysis of these clusters reveals progressively decreasing solvent involvement in Li+ coordination varying from Li 2 S 4 to Li 2 S 8 , with more pronounced variation and changes in DME compared with those in DOL. These observations are reflected in the analysis of the experimental and theoretical 7 Li and 17 O NMR chemical shifts and pulsed field gradient-NMR diffusion measurements. A comparison of experimental and theoretical S K-edge X-ray absorption near edge spectra shows that relatively large lithium sulfide chain clusters are likely to occur in the DOL/DME-solvated lithium sulfide systems. Ab initio metadynamics simulations and NMR analysis indicate that Li + solvated by only the solvent can occur through Li + dissociation from sulfide chains. However, the occurrence of “sulfide-free” Li + is a minor mechanism compared with the dynamic aggregation and shuttling processes of polysulfide solvates in DOL/DME-based electrolytes of Li–S batteries. Overall, atomistic insights gained about clustering and lithium exchange dynamics will be critical for the predictive understanding of the polysulfide shuttling and nucleation process that dictates the Li–S battery performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Sorption, Structure and Dynamics of CO2 and Ethane in Silicalite at High Pressure: A Combined Monte Carlo and Molecular Dynamics Simulation Study

Silicalite is an important nanoporous material that finds applications in several industries, including gas separation and catalysis. While the sorption, structure, and dynamics of several molecules confined in the pores of silicalite have been reported, most of these studies have been restricted to low pressures. Here we report a comparative study of sorption, structure, and dynamics of CO2 and ethane in silicalite at high pressures (up to 100 bar) using a combination of Monte Carlo (MC) and molecular dynamics (MD) simulations. The behavior of the two fluids is studied in terms of the simulated sorption isotherms, the positional and orientational distribution of sorbed molecules in silicalite, and their translational diffusion, vibrational spectra, and rotational motion. Both CO2 and ethane are found to exhibit orientational ordering in silicalite pores; however, at high pressures, while CO2 prefers to reside in the channel intersections, ethane molecules reside mostly in the sinusoidal channels. While CO2 exhibits a higher self-diffusion coefficient than ethane at low pressures, at high pressures, it becomes slower than ethane. Both CO2 and ethane exhibit rotational motion at two time scales. At both time scales, the rotational motion of ethane is faster. The differences observed here in the behavior of CO2 and ethane in silicalite pores can be seen as a consequence of an interplay of the kinetic diameter of the two molecules and the quadrupole moment of CO2.

Gautam, Siddharth (ORCID:0000000314435382)↗
DOE OSTI2018

An Algorithm for Enhancing the Image Contrast of Electron Tomography

Abstract Three-dimensional (3D) reconstruction of a single protein molecule is essential for understanding the relationship between the structural dynamics and functions of the protein. Electron tomography (ET) provides a tool for imaging an individual particle of protein from a series of tilted angles. Individual-particle electron tomography (IPET) provides an approach for reconstructing a 3D density map from a single targeted protein particle (without averaging from different particles of this type of protein), in which the target particle was imaged from a series of tilting angles. However, owing to radiation damage limitations, low-dose images (high noise, and low image contrast) are often challenging to be aligned for 3D reconstruction at intermediate resolution (1–3 nm). Here, we propose a computational method to enhance the image contrast, without increasing any experimental dose, for IPET 3D reconstruction. Using an edge-preserving smoothing-based multi-scale image decomposition algorithm, this method can detect the object against a high-noise background and enhance the object image contrast without increasing the noise level or significantly decreasing the image resolution. The method was validated by using both negative staining (NS) ET and cryo-ET images. The successful 3D reconstruction of a small molecule (<100 kDa) indicated that this method can be used as a supporting tool to current ET 3D reconstruction methods for studying protein dynamics via structure determination from each individual particle of the same type of protein.

47 OTHER INSTRUMENTATION↗
DOE OSTI2019

Fast dynamics of a hydrogen-bonding glass forming liquid: Chemical exchange-induced spectral diffusion in 2D IR spectroscopy

Polarization-selective Two Dimensional Infrared (2D IR) and IR pump-probe spectroscopies have been performed on the hydrogen bonding glass forming liquid 2-biphenylmethanol doped with the long-lived vibrational probe phenylselenocyanate over a wide range of temperatures. The spectral diffusion seen in the 2D spectra was found to have a large polarization dependence, in large excess of what is predicted by standard theory. This anomaly was explained by decomposing the 2D spectra into hydrogen-bonding and non-bonding components, which exchange through large-angle orientational motion. By adapting chemical exchange theories, parameters for the component peaks were then calculated by fitting the polarization-dependent spectral diffusion and the pump-probe anisotropy. A model of highly heterogeneous exchange and orientational dynamics was used to explain the observed time dependences as a function of temperature on fast time scales. The experimental observations, the kinetic modeling, and physical arguments lead to the determination of the times for interconversion of slow dynamics structural domains to fast dynamics structural domains in the supercooled liquid as a function of temperature. The slow to fast domain interconversion times range from 40 ps at 355 K to 5000 ps at 270 K.

14 SOLAR ENERGY↗
DOE OSTI2019

Partitioned Coupling for Structural Acoustics

Here, we expand the second-order fluid–structure coupling scheme of Farhat et al. (1998, “Load and Motion Transfer Algorithms for 19 Fluid/Structure Interaction Problems With Non-Matching Discrete Interfaces: Momentum and Energy Conservation, Optimal Discretization and Application to Aeroelasticity,” Comput. Methods Appl. Mech. Eng., 157(1–2), pp. 95–114; 2006, “Provably Second-Order Time-Accurate Loosely-Coupled Solution Algorithms for Transient Nonlinear Computational Aeroelasticity,” Comput. Methods Appl. Mech. Eng., 195(17), pp. 1973–2001) to structural acoustics. The staggered structural acoustics solution method is demonstrated to be second-order accurate in time, and numerical results are compared to a monolithically coupled system. The partitioned coupling method is implemented in the Sierra Mechanics software suite, allowing for the loose coupling of time domain acoustics in SIERRA/SD to structural dynamics ( SIERRA/SD ) or solid mechanics ( SIERRA/SD ). The coupling is demonstrated to work for nonconforming meshes. Results are verified for a one-dimensional piston, and the staggered and monolithic results are compared to an exact solution. Huang, H. (1969, “Transient Interaction of Plane Acoustic Waves With a Spherical Elastic Shell,” J. Acoust. Soc. Am., 45(3), pp. 661–670) sphere scattering problem with a spherically spreading acoustic load demonstrates parallel capability on a complex problem. Our numerical results compare well for a bronze plate submerged in water and sinusoidally excited (Fahnline and Shepherd, 2017, “Transient Finite Element/Equivalent Sources Using Direct Coupling and Treating the Acoustic Coupling Matrix as Sparse,” J. Acoust. Soc. Am., 142(2), pp. 1011–1024).

42 ENGINEERING↗
DOE OSTI2025

Machine learning models for PDE constrained optimization

Partial differential equation (PDE)-constrained optimization problems arise in a variety of scientific and engineering applications, such as topology optimization, electrodynamics, fluid dynamics, and structural dynamics. However, these problems are often challenging and computationally expensive to solve, due to the need to solve the PDEs within the optimization loop. One approach to reducing the computational cost of these methods while providing convergence guarantees is through inexact trust region methods; this method uses lower fidelity solutions of the PDE at early stages of the optimization and adjusts the required accuracy of inexact PDE solvers as the optimization progresses. In this work, we explore the use of machine learning based surrogate models with these inexact trust region methods. We first demonstrate the potential of this approach by using Gaussian processes as the surrogate model and test this on a simple PDE-constrained optimization problem. We then document explorations into improving the computational costs of evolutional deep neural network / neural Galerkin methods, with the eventual goal of using these methods with the inexact trust region algorithms. We are able to speed up these approaches, albeit at the cost of lower accuracy.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

The Role of Surface Hydrophobicity on the Structure and Dynamics of CO2 and CH4 Confined in Silica Nanopores

Advancing a portfolio of technologies that range from the storage of excess renewable natural gas for distributed use to the capture and storage of CO 2 in geological formation are essential for meeting our energy needs while responding to challenges associated with climate change. Delineating the surface interactions and the organization of these gases in nanoporous environments is one of the less explored approaches to ground advances in novel materials for gas storage or predict the fate of stored gases in subsurface environments. To this end, the molecular scale interactions underlying the organization and transport behavior of CO 2 and CH 4 molecules in silica nanopores need to be investigated. To probe the influence of hydrophobic surfaces, a series of classical molecular dynamics (MD) simulations are performed to investigate the structure and dynamics of CO 2 and CH 4 confined in OH-terminated and CH 3 -terminated silica pores with diameters of 2, 4, 6, 8, and 10 nm at 298 K and 10 MPa. Higher adsorption extents of CO 2 compared to CH 4 are noted on OH-terminated and CH 3 -terminated pores. The adsorbed extents increase with the pore diameter. Further, the interfacial CO 2 and CH 4 molecules reside closer to the surface of OH-terminated pores compared to CH 3 -terminated pores. The lower adsorption extents of CH 4 on OH-terminated and CH 3 -terminated pores result in higher diffusion coefficients compared to CO 2 molecules. The diffusivities of both gases in OH-terminated and CH 3 -terminated pores increase systematically with the pore diameter. The higher adsorption extents of CO 2 on OH-terminated and CH 3 -terminated pores are driven by higher van der Waals and electrostatic interactions with the pore surfaces, while CH 4 adsorption is mainly due to van der Waals interactions with the pore walls. These findings provide the interfacial chemical basis underlying the organization and transport behavior of pressurized CO 2 and CH 4 gases in confinement.

Mohammed, Sohaib↗