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DOE OSTI2021

Multiphonon diffuse scattering in solids from first principles: Application to layered crystals and two-dimensional materials

Time-resolved diffuse scattering experiments have gained increasing attention due to their potential to reveal nonequilibrium dynamics of crystal lattice vibrations with full momentum resolution. Although progress has been made in interpreting experimental data on the basis of one-phonon scattering, understanding the role of individual phonons can be sometimes hindered by multiphonon excitations. In Ref. [M. Zacharias, H. Seiler, F. Caruso, D. Zahn, F. Giustino, P. C. Kelires, and R. Ernstorfer, Phys. Rev. Lett. 127, 207401 (2021)], we have introduced a rigorous approach for the calculation of the all-phonon inelastic scattering intensity of solids from first-principles. In the present work, we describe our implementation in detail and show that multiphonon interactions are captured efficiently by exploiting translational and time-reversal symmetries of the crystal. We demonstrate its predictive power by calculating the scattering patterns of monolayer molybdenum disulfide (MoS 2 ), bulk MoS 2 , and black phosphorus (bP), and we obtain excellent agreement with our measurements of thermal electron diffuse scattering. Remarkably, our results show that multiphonon excitations dominate in bP across multiple Brillouin zones, while in MoS 2 they play a less pronounced role. We expand our analysis for each system and examine the effect of individual atomic and interatomic vibrational motion on the diffuse scattering signals. We further demonstrate the high-throughput capability of our approach by reporting all-phonon scattering maps of two-dimensional MoSe 2 , WSe 2 , WS 2 , graphene, and CdI 2 , rationalizing in each case the effect of multiphonon processes. As a side point, we show that the special displacement method reproduces the thermally distorted configuration that generates precisely the all-phonon diffuse pattern. In conclusion, the present methodology opens the way for systematic calculations of the scattering intensity in crystals and the accurate interpretation of static and time-resolved inelastic scattering experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRSDate not supplied

Thermomechanical Relaxation of Vibrationally Excited NO in a Hypersonic Turbulent Boundary Layer

The effects of thermal nonequilibrium are studied using a DC glow discharge plasma to selectively modify the vibrational temperature of an otherwise cold flow. These experiments were performed at 𝑴=5.7and 𝑹𝒆=6×10 6 /m in the Actively Controlled Expansion tunnel at Texas A&M University on a canonical 2.75° half-angle wedge test article. A∼47 W plasma was generated across spanwise electrodes, and removable trips produced either a laminar or turbulent boundary layer. NO planar laser-induced fluorescence (PLIF) quantified the extent of the NO 𝑿 2 𝚷 (𝒗=1) vibrational perturbation due to the plasma and its subsequent interplay with the boundary layer, the first such data of which the authors are aware. NOPLIF measurements were taken at three locations along the test article, and quasi-temperature measurements are reported at each. Despite not quantifiably perturbing the boundary layer, the plasma was shown to alter the NO vibrational temperature profile therein. Independent analysis of the thermodynamics and fluid mechanics of the system suggests each set of physics could explain the results observed near and far from the wall, respectively.

Casey J. Broslawski↗

NASA NTRSDate not supplied

Thermomechanical Relaxation of Vibrationally Excited NO in a Hypersonic Turbulent Boundary Layer

Casey J. Broslawski↗

NASA NTRS1994

Development of a nondestructive vibration technique for bond assessment of Space Shuttle tiles

This final report describes the achievements of the above titled project. The project is funded by NASA-KSC (Grant No. NAG 10-0117) for the period of 1 Jan. to 31 Dec. 1993. The purpose of this project was to develop a nondestructive, noncontact technique based on 'vibration signature' of tile systems to quantify the bond conditions of the thermal protection system) tiles of Space Shuttle orbiters. The technique uses a laser rapid scan system, modal measurements, and finite element modeling. Finite element models were developed for tiles bonded to both clamped and deformable integrated skin-stringer orbiter mid-fuselage. Results showed that the size and location of a disbonded tile can be determined from frequency and mode shape information. Moreover, a frequency response survey was used to quickly identify the disbonded tiles. The finite element results were compared with experimentally determined frequency responses of a 17-tile test panel, where a rapidscan laser system was employed. An excellent degree of correlation between the mathematical simulation and experimental results was realized. An inverse solution for single-tile assemblies was also derived and is being implemented into a computer program that can interact with the modal testing software. The output of the program displays the size and location of disbond. This program has been tested with simulated input (i.e., finite element data), and excellent agreement between predicted and simulated disbonds was shown. Finally, laser vibration imaging and acoustic emission techniques were shown to be well suited for detecting and monitoring the progressive damage in Graphite/Epoxy composite materials.

Moslehy, Faissal A.↗

NASA NTRS1992

Building vibrations induced by noise from rotorcraft and propeller aircraft flyovers

Noise and building vibrations were measured for a series of helicopter and propeller-driven aircraft flyovers at WFF during May 1978. The building response data are compared with similar data acquired earlier at sites near Dulles and Kennedy Airports for operation of commercial jet transports, including the Concorde supersonic transport. Results show that noise-induced vibration levels in windows and walls are directly proportional to sound pressure level and that for a given noise level, the acceleration levels induced by a helicopter or a propeller-driven aircraft flyover cannot be distinguished from the acceleration levels induced by a commercial jet transport flyover. Noise-induced building acceleration levels were found to be lower than those levels which might be expected to cause structural damage and were also lower than some acceleration levels induced by such common domestic events as closing windows and doors.

Shepherd, Kevin P.↗

NASA NTRS2001

Ab Initio and Improved Empirical Potentials for the Calculation of the Anharmonic Vibrational States and Intramolecular Mode Coupling of N-Methylacetamide

The second-order Moller-Plesset ab initio electronic structure method is used to compute points for the anharmonic mode-coupled potential energy surface of N-methylacetamide (NMA) in the trans(sub ct) configuration, including all degrees of freedom. The vibrational states and the spectroscopy are directly computed from this potential surface using the Correlation Corrected Vibrational Self-Consistent Field (CC-VSCF) method. The results are compared with CC-VSCF calculations using both the standard and improved empirical Amber-like force fields and available low temperature experimental matrix data. Analysis of our calculated spectroscopic results show that: (1) The excellent agreement between the ab initio CC-VSCF calculated frequencies and the experimental data suggest that the computed anharmonic potentials for N-methylacetamide are of a very high quality; (2) For most transitions, the vibrational frequencies obtained from the ab initio CC-VSCF method are superior to those obtained using the empirical CC-VSCF methods, when compared with experimental data. However, the improved empirical force field yields better agreement with the experimental frequencies as compared with a standard AMBER-type force field; (3) The empirical force field in particular overestimates anharmonic couplings for the amide-2 mode, the methyl asymmetric bending modes, the out-of-plane methyl bending modes, and the methyl distortions; (4) Disagreement between the ab initio and empirical anharmonic couplings is greater than the disagreement between the frequencies, and thus the anharmonic part of the empirical potential seems to be less accurate than the harmonic contribution;and (5) Both the empirical and ab initio CC-VSCF calculations predict a negligible anharmonic coupling between the amide-1 and other internal modes. The implication of this is that the intramolecular energy flow between the amide-1 and the other internal modes may be smaller than anticipated. These results may have important implications for the anharmonic force fields of peptides, for which N-methylacetamide is a model.

Gregurick, Susan K.↗

NASA NTRS2015

Data Applicability of Heritage and New Hardware for Launch Vehicle System Reliability Models

Many launch vehicle systems are designed and developed using heritage and new hardware. In most cases, the heritage hardware undergoes modifications to fit new functional system requirements, impacting the failure rates and, ultimately, the reliability data. New hardware, which lacks historical data, is often compared to like systems when estimating failure rates. Some qualification of applicability for the data source to the current system should be made. Accurately characterizing the reliability data applicability and quality under these circumstances is crucial to developing model estimations that support confident decisions on design changes and trade studies. This presentation will demonstrate a data-source classification method that ranks reliability data according to applicability and quality criteria to a new launch vehicle. This method accounts for similarities/dissimilarities in source and applicability, as well as operating environments like vibrations, acoustic regime, and shock. This classification approach will be followed by uncertainty-importance routines to assess the need for additional data to reduce uncertainty.

Al Hassan Mohammad↗

NASA NTRS1986

Vibration of a large space beam under gravity effect

The structural characteristics of a large simply supported beam subjected to gravity are described. The nonlinear governing equations for both the static and the dynamic response are derived and solved analytically. The results show the feasibility of verifying the on-orbit dynamic characteristics of a large space beam by utilizing ground test data of such a structure. It is noted that the gravity effect interacts mostly with the first vibration mode. It was also found that the system of a large space beam subjected to its own weight is a hardening system. The differential equation for the asymmetric mode is a Duffing type equation. However, the governing equation for the symmetric mode has an additional quadratic term. It is this term that causes the maximum vibration amplitudes at different phases to be non-identical.

Shih, C.-F.↗

DOE OSTI2024

Using GANs to predict milling stability from limited data

Milling is a key manufacturing process that requires the selection of operating parameters that provide efficient performance. However, the presence of chatter, a self-excited vibration causing poor surface finish and potential damage to the machine and cutting tool, makes it challenging to select the appropriate parameters. To predict chatter, stability maps are commonly used, but their generation requires expensive data, making it difficult to employ these maps in industry. Therefore, there is a pressing need for an approach that can accurately predict stability maps using limited experimental data. This study introduces the new Encoder GAN (EGAN) approach based on Generative Adversarial Networks (GANs) that predicts stability maps using limited experimental data. The approach consists of the encoder, generator, and discriminator subnetworks and uses the trained encoder and generator to predict the target stability map. This versatile method can be applied to various tool setups and can accurately predict stability maps with limited experimental data (five to 10 cutting tests) even when there is little information available for unknown parameters. In conclusion, the study evaluates the proposed approach using both numerical data and experiments and demonstrates its superior performance compared to state-of-the-art benchmarks.

42 ENGINEERING↗

NASA NTRS1996

On Kinetics Modeling of Vibrational Energy Transfer

Two models of vibrational energy exchange are compared at equilibrium to the elementary vibrational exchange reaction for a binary mixture. The first model, non-linear in the species vibrational energies, was derived by Schwartz, Slawsky, and Herzfeld (SSH) by considering the detailed kinetics of vibrational energy levels. This model recovers the result demanded at equilibrium by the elementary reaction. The second model is more recent, and is gaining use in certain areas of computational fluid dynamics. This model, linear in the species vibrational energies, is shown not to recover the required equilibrium result. Further, this more recent model is inconsistent with its suggested rate constants in that those rate constants were inferred from measurements by using the SSH model to reduce the data. The non-linear versus linear nature of these two models can lead to significant differences in vibrational energy coupling. Use of the contemporary model may lead to significant misconceptions, especially when integrated in computer codes considering multiple energy coupling mechanisms.

Gilmore, John O.↗

NASA NTRS1974

Molecular absorption parameters in atmospheric modelling

Molecular spectroscopic parameters are compiled for a number of infrared-active molecules occurring naturally in the terrestrial atmosphere. The following molecules are included in this compilation: water vapor; carbon dioxide; ozone; nitrous oxide; carbon monoxide; methane; and oxygen. The spectral region covered extends from less than 1 micron to the far infrared, and data are presented on more than 100,000 spectral lines. The parameters included in the compilation for each line are: frequency, intensity, half-width, energy of the lower state of the transition, vibrational and rotational identifications of the upper and lower energy states, an isotopic identification, and a molecular identification. Using this data compilation, band model parameters are presented for water vapor, carbon dioxide, and ozone averaged over 20 wavenumber intervals. Using these parameters in a random model formulation, transmittance spectra are provided and compared with both degraded monochromatic calculations and laboratory data.

Mcclatchey, R. A.↗

NASA NTRS1985

The O2(+) vibrational distribution in the Venusian ionosphere

The vibrational distribution of O2(+) in the ionosphere of Venus was calculated for a model atmosphere (similar to one discribed by Fox, 1982), based on data from the Pioneer Venus neutral mass spectrometer. The calculation of the ion densities includes both chemistry and diffusion. At 100 km, quenching precludes survival of vibrationally excited 02(+). At the exobase, near 200 km, more than half of O2(+) molecules are vibrationally excited. The effects of vibrationally excited O2(+) on the hot oxygen coronas and the airglow are discussed.

Fox, J. L.↗

NASA NTRS1995

Rotational And Rovibrational Energy Transfer In Electron Collisions With Molecules

Air flows around a hypervelocity reentry vehicle undergo dissociation, rovibrational excitation and ionization. More specifically the air, initially 80% N2 and 20% O2, in the shock layer consists of species such as N, O, N2, O2, NO, N+, O+, N+, O+, NO+ and 2 free electrons. It was pointed out in multi temperature models'' that the temperature of the rotational energy modes and the gas-kinetic translational temperature are quickly equilibrated by a few collisions and rise rapidly to high temperatures as 50000K before falling off to equilibrium value of 10000K. Contrary, the electronic and vibrational temperatures state energy distributions remain low (less than 15000K) because of the slow equilibration. Electron vibrational energy transfer is thought to play a crucial role in such a ionizing flow regime since chemical reaction rates and dissociation depend strongly on the vibrational temperatures. Modeling of these flowfields in principle require the rovibrational excitation and de-excitation cross section data for average electron energies from threshold up to several eV (leV=11605.4 K). In this lecture we focus on theoretical description of rotational effects i.e. energy transfer of electrons to molecules such that the molecular rotational (vojo goes to voj) or vibrational and rotational (v(sub 0)j(sub 0) goes to vj) states are changed. Excitation and de-excitation of electronic states was discussed in a previous talk at this conference.

Thuemmel, Helmar T.↗

DOE OSTI2025

Pilot-Scale Validation of Distributed Optical Fiber Sensors for Underground Pipeline Monitoring

Distributed fiber optic sensing is a cutting-edge technology that has found extensive applications in the monitoring of Ensuring the safety, integrity, and operational efficiency of underground product pipelines is vital for maintaining the nation’s critical infrastructure. Monitoring parameters such as hoop strain, pressure, and acoustic vibrations is key to detecting potential leaks, intrusions, or structural issues. Distributed optical fiber sensor (DOFS) systems provide a compelling solution for continuous, real-time monitoring over long distances. This paper details the development and pilot-scale implementation of DOFS systems for underground pipeline monitoring, evolving from a proof-of-concept stage. Multiple custom-designed DOFS interrogator units—such as optical frequency-domain reflectometry (OFDR), Brillouin optical time-domain analysis (BOTDA), and multimodal interferometer-based fiber acoustic sensors—were employed to measure key parameters like hoop strain, pressure, and acoustic vibrations. The underground product pipeline's outer diameter is 30 inches, the wall thickness is 1.28 inches, and the 3-foot depth. The fiber deployment strategies, and sensing data acquisition methods for these systems are discussed. The results demonstrate the effectiveness of DOFS in detecting hoop strain, temperature changes, and acoustic vibrations, showcasing their potential for real-time monitoring and enhancing pipeline safety.

distributed fiber sensing↗

NASA NTRSDate not supplied

Thermal Vacuum and Vibration Testing of the Differential Thermal Expansion Thermal Switch

The Extended Stroke, Reverse Operation, Differential Expansion Thermal Switch for Extreme Variable Environments uses materials with both positive and negative coefficients of thermal expansion (CTE) arranged in concentric cylinders so that the thermal switch (TS) operates passively, opening a gap between interfaces to create a low thermal contact when cold, and closing the gap between interfaces to create a high thermal contact when hot. This paper details the testing of the TS at Marshall Space Flight Center including the pre-vibe thermal vacuum cycle test, vibration test, post-vibe thermal vacuum cycle test, and long duration thermal vacuum cycle test. The pre- and post-vibe thermal cycle and the long duration cycle test tested to hot and cold plateau initial temperatures of 40 °C, and -173 °C, respectively. The pre- and post-vibe tests required plateau holds of at least 2 hours, whereas the long duration cycle test required plateau holds of at least 20 hours. The tests each used a rate of temperature change of < 2 °C/min when transitioning between plateaus. The data collected from each thermal test is compared to show the operation of the TS both before and after the vibration test to GEVS levels, and throughout the long duration cycle test. From the data collected, the total conductance through the TS interfaces is calculated for both on (TS closed – during hot plateau) and off (TS open – during cold plateau) configurations, and the turndown ratio is also calculated. Challenges and lessons learned from the testing are also discussed.

thermal control technology↗

NASA NTRS2017

Implicit Formulation of Muscle Dynamics in OpenSim

Astronauts lose bone and muscle mass during spaceflight. Exercise countermeasure is the primary method for counteracting bone and muscle mass loss in space. New spacecraft exercise device concepts are currently being developed for the NASAs new crew exploration vehicle. The NASA Digital Astronaut Project (DAP) uses computational modeling to help determine if the new exercise devices will be effective as countermeasures. The NASA Digital Astronaut Project is developing the ability to utilize predictive simulation to provide insight into the change in kinematics and kinetics with a change in device and gravitational environment (1-g versus 0-g). For example, in space exercise the subject's body weight is applied in addition to the loads prescribed for musculoskeletal maintenance. How and where these loads are applied obviously directly impacts bone and tissue loads. Additionally, due to space vehicle structural requirements, exercise devices are often placed on vibration isolation systems. This changes the apparent impedance or stiffness of the device as seen by the user. Data collection under these conditions is often impractical and limited. Predictive modeling provides a means to have a virtual subject to test hypotheses. Predictive simulation provides a virtual subject for which we are able to perform studies such as sensitivity to device loading and vibration isolation without the need for laboratory kinematic or kinetic test data.Direct Collocation optimization provides an efficient means to perform task based optimization and predictive modeling. It is relatively straight forward to structure a physical exercise task in a Direct Collocation mathematical formulation: perform a motion such that you start at an initial pose, achieve a given amount of deflection i.e a squat, return to the initial pose, and minimize muscle activation cost. Direct Collocation is advantageous in that it does not require numerical integration to evaluate the objective function. Instead, the system dynamics are transformed to discrete time and the optimizer is constrained such that the solution is not considered to be a valid unless the dynamic equations are satisfied at all time points. The simulation and optimization are effectively done simultaneously. Due to the implicit integration, time steps can be more coarse than in a differential equation solver. In a gait scenario this means that that the model constraints and cost function are evaluated at 100 nodes in the gait cycle versus 10,000 integration steps in a variable-step forward dynamic simulation. Furthermore, no time is wasted on accurate simulations of movements that are far from the optimum. Constrained optimization algorithms require a Jacobian matrix that contains the partial derivatives of each of the dynamic constraints with respect to of each of the state and control variables at all time points. This is a large but sparse matrix. An implicit dynamics formulation requires computation of the dynamic residuals f as a function of the states x and their derivatives, and controls u:f(x, dxdt, u) 0If the dynamics of musculoskeletal system are formulated implicitly, the Jacobian elements are often available analytically, eliminating the need for numerical differentiation; this is obviously computationally advantageous. Additionally, implicit formulation of musculoskeletal dynamics do not suffer from singularities from low mass bodies, zero muscle activation, or other stiff system or

physical exercise↗

NASA NTRS1993

Correlation of analytical and experimental hot structure vibration results

High surface temperatures and temperature gradients can affect the vibratory characteristics and stability of aircraft structures. Aircraft designers are relying more on finite-element model analysis methods to ensure sufficient vehicle structural dynamic stability throughout the desired flight envelope. Analysis codes that predict these thermal effects must be correlated and verified with experimental data. Experimental modal data for aluminum, titanium, and fiberglass plates heated at uniform, nonuniform, and transient heating conditions are presented. The data show the effect of heat on each plate's modal characteristics, a comparison of predicted and measured plate vibration frequencies, the measured modal damping, and the effect of modeling material property changes and thermal stresses on the accuracy of the analytical results at nonuniform and transient heating conditions.

Kehoe, Michael W.↗

NASA NTRS1997

Development of Methods to Evaluate Safer Flight Characteristics

The goal of the proposed research is to begin development of a simulation that models the flight characteristics of the Simplified Aid For EVA Rescue (SAFER) pack. Development of such a simulation was initiated to ultimately study the effect an Orbital Replacement Unit (ORU) has on SAFER dynamics. A major function of this program will be to calculate fuel consumption for many ORUs with different masses and locations. This will ultimately determine the maximum ORU mass an astronaut can carry and still perform a self-rescue without jettisoning the unit. A second primary goal is to eventually simulate relative motion (vibration) between the ORU and astronaut. After relative motion is accurately modeled it will be possible to evaluate the robustness of the control system and optimize performance as needed. The first stage in developing the simulation is the ability to model a standardized, total, self-rescue scenario, making it possible to accurately compare different program runs. In orbit an astronaut has only limited data and will not be able to follow the most fuel efficient trajectory; therefore, it is important to correctly model the procedures an astronaut would use in orbit so that good fuel consumption data can be obtained. Once this part of the program is well tested and verified, the vibration (relative motion) of the ORU with respect to the astronaut can be studied.

Basciano, Thomas E., Jr.↗