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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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At least 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Toward predictive permeabilities: Experimental measurements and multiscale simulation of methanol transport in Nafion

A polymer membrane's permeability to solutes determines its suitability for various applications: a permeability value is essential for predicting performance in diverse contexts. Using aqueous methanol permeation through Nafion as an example, we describe a methodology for determining membrane permeability that accounts for boundary layer effects and the possibility of swelling. For the materials and apparatus used herein, analysis of a permeance measurement and computational fluid dynamics simulations show that the mass transfer boundary layer is on the order of ones to tens of microns. Additionally, the data are used to develop and validate a multiscale model describing solute permeation through a hydrated membrane as a series of physical mechanistic steps: reversible adsorption from solution at the membrane interface, diffusion driven by a concentration gradient within the membrane, and reversible desorption into solution at the opposite membrane interface. The validated model is used to predict methanol transport across a solar-driven CO 2 reduction device and to assess the impact of polymer changes on the measured value. The approach of combining experimental data, computational fluid dynamics, and the mechanistic multiscale model is expected to provide more accurate analysis of membrane permeation data in cases with polymer swelling or unusual device geometries, among others.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Photochemical Au(I)–Au(I) Bond Formation: A Battle between Intersystem Crossing and Internal Conversion

The transition metal complex Au(CN) 2 – has provided experimental evidence of photoinduced bond formation between Au(I) atoms in solution. However, the underlying photochemical driving force for this bond formation reaction remains unclear. In this study, we investigate the ultrafast Au–Au bonding process in the [Au(CN) 2 ] 2 2– dimer using nonadiabatic dynamics simulations that incorporate intersystem crossing and internal conversion pathways. Reaction pathways and transitions among photochemically accessible singlet and triplet excited states are analyzed. Computational results indicate that intersystem crossing is the primary driving force in the early stages of ultrafast photochemical dynamics, while internal conversion among triplet states plays a critical role after the system stabilizes in a higher-lying triplet state. Furthermore, this work provides a mechanistic perspective on modulating photochemical reactions by tuning the relative strengths of spin–orbit coupling and nonadiabatic coupling.

Computational chemistry↗
DOE OSTI2023

The impact of stacking and phonon environment on energy transfer in organic chromophores: computational insights

Energy transfer in organic materials is extensively studied due to many applications in optoelectronics. The electronic and vibrational relaxations within molecular assemblies can be influenced by stacking arrangements or additions of a backbone that unites them. Here, we present the computational study of the photoexcitation dynamics of a perylene diimide monomer, and face-to-face stacked dimer and trimer. By using non-Energy transfer in organic materials is extensively studied due to many applications in optoelectronics. The electronic and vibrational relaxations within molecular assemblies can be influenced by stacking arrangements or additions of a backbone that unites them. In this work, we present the computational study of the photoexcitation dynamics of a perylene diimide monomer, and face-to-face stacked dimer and trimer. By using non-adiabatic excited-state molecular dynamics simulations, we show that the non-radiative relaxation is accelerated with the number of stacked molecules. This effect is explained by differences in the energy splitting between states that impacts their corresponding nonadiabatic couplings. Additionally, our analysis of the vibronic dynamics reveals that the passage through the different conical intersections that participate in the relaxation of the stacked systems, activate a positive feedback mechanism. This effect involves a narrow set of vibrational normal modes that accelerate the process by increasing the efficiency of its vibronic dynamics. In contrast, an addition of a biologically inspired backbone slows down the relaxation rate due to its participation in the vibronic dynamics of the molecular stacking arrangements. Our results suggest the stacking arrangements and common backbones as strategies to modulate the efficiency of electronic and vibrational relaxation of diimide-based systems and other molecular aggregates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Fingerprinting Brownian Motions of Polymers under Flow

Here, we present a quantitative approach to the self-dynamics of polymers under steady flow by employing a set of complementary reference frames and extending the spherical harmonic expansion technique to dynamic density correlations. Application of this method to nonequilibrium molecular dynamics simulations of polymer melts reveals a number of universal features. For both unentangled and entangled melts, the center-of-mass motions in the flow frame are described by superdiffusive, anisotropic Gaussian distributions, whereas the isotropic component of monomer self-dynamics in the center-of-mass frame is strongly suppressed. Spatial correlation analysis shows that the heterogeneity of monomer self-dynamics increases significantly under flow.

36 MATERIALS SCIENCE↗
NASA NTRS2001

Transport Phenomena of Off-Axis Sputtering Deposition

Various high quality epitaxial films, especially oxides, have been synthesized using off-axis sputtering deposition. In this presentation, we report the experiment results of ZnO films grown by the off-axis sputtering deposition. Films were synthesized in temperatures ranged from room temperature to 600 C, and pressures from 5 mTorr to 150 mTorr. Film growth rate was measured by surface profilometer, ellipsometer, and wavelength dispersive spectrometry. Due to the collisions between the sputtered species and the residue gases, the kinetic energy of species was reduced and the transport of depositing species changed from a ballistic movement for low pressure to a diffusive drift for high pressure in which the transport species were almost thermalized. The measurements show an increase of growth rates along the gravity vector when the Knudsen number of transport species is less than 0.05, which suggests that gravity affected the transport characterization in off-axis sputtering deposition. Because the product of pressure (p) and travel distance (d) of sputtered species, pd, exceeds several mTorr-cm during film deposition, the classical simulations for sputtering process in high vacuum system may not be applied. Based on these experimental measurements, a transport process of the off-axis sputtering deposition is proposed. Several models including the Monte Carlo method and gravity-driven flow dynamics simulation will be discussed.

Zhu, S.↗
NASA NTRS2001

Transport Phenomena of Off-Axis Sputtering Deposition

Various high quality epitaxial films, especially oxides, have been synthesized using off-axis sputtering deposition. In this presentation, we report the experiment results of ZnO films grown by the off-axis sputtering deposition. Films were synthesized in temperatures ranged from room temperature to 600 C, and pressures from 5 mTorr to 150 mTorr. Film growth rate was measured by surface profilometer, ellipsometer, and wavelength dispersive spectrometry. Due to the collisions between the sputtered species and the residue gases, the kinetic energy of species was reduced and the transport of depositing species changed from a ballistic movement for low pressure to a diffuse drift for high pressure in which the transport species were almost thermalized. The measurements show an increase of growth rates along the gravity vector when the Knodson (Knudsen??) number of transport species is less than 0.05, which suggests that gravity affected the transport characterization in off-axis sputtering deposition. Because the product of pressure (p) and travel distance (d) of sputtered species, p exceeds several mTorr-cm during film deposition, the classical simulations for sputtering process in high vacuum system may not be applied. Based on these experimental measurements, a transport process of the off-axis sputtering deposition is proposed. Several methods including the Monte Carlo method and gravity-driven flow dynamics simulation will be discussed.

Zhu, S.↗
NASA NTRS2010

26th Space Simulation Conference Proceedings. Environmental Testing: The Path Forward

Topics covered include: A Multifunctional Space Environment Simulation Facility for Accelerated Spacecraft Materials Testing; Exposure of Spacecraft Surface Coatings in a Simulated GEO Radiation Environment; Gravity-Offloading System for Large-Displacement Ground Testing of Spacecraft Mechanisms; Microscopic Shutters Controlled by cRIO in Sounding Rocket; Application of a Physics-Based Stabilization Criterion to Flight System Thermal Testing; Upgrade of a Thermal Vacuum Chamber for 20 Kelvin Operations; A New Approach to Improve the Uniformity of Solar Simulator; A Perfect Space Simulation Storm; A Planetary Environmental Simulator/Test Facility; Collimation Mirror Segment Refurbishment inside ESA s Large Space; Space Simulation of the CBERS 3 and 4 Satellite Thermal Model in the New Brazilian 6x8m Thermal Vacuum Chamber; The Certification of Environmental Chambers for Testing Flight Hardware; Space Systems Environmental Test Facility Database (SSETFD), Website Development Status; Wallops Flight Facility: Current and Future Test Capabilities for Suborbital and Orbital Projects; Force Limited Vibration Testing of JWST NIRSpec Instrument Using Strain Gages; Investigation of Acoustic Field Uniformity in Direct Field Acoustic Testing; Recent Developments in Direct Field Acoustic Testing; Assembly, Integration and Test Centre in Malaysia: Integration between Building Construction Works and Equipment Installation; Complex Ground Support Equipment for Satellite Thermal Vacuum Test; Effect of Charging Electron Exposure on 1064nm Transmission through Bare Sapphire Optics and SiO2 over HfO2 AR-Coated Sapphire Optics; Environmental Testing Activities and Capabilities for Turkish Space Industry; Integrated Circuit Reliability Simulation in Space Environments; Micrometeoroid Impacts and Optical Scatter in Space Environment; Overcoming Unintended Consequences of Ambient Pressure Thermal Cycling Environmental Tests; Performance and Functionality Improvements to Next Generation Thermal Vacuum Control System; Robotic Lunar Lander Development Project: Three-Dimensional Dynamic Stability Testing and Analysis; Thermal Physical Properties of Thermal Coatings for Spacecraft in Wide Range of Environmental Conditions: Experimental and Theoretical Study; Molecular Contamination Generated in Thermal Vacuum Chambers; Preventing Cross Contamination of Hardware in Thermal Vacuum Chambers; Towards Validation of Particulate Transport Code; Updated Trends in Materials' Outgassing Technology; Electrical Power and Data Acquisition Setup for the CBER 3 and 4 Satellite TBT; Method of Obtaining High Resolution Intrinsic Wire Boom Damping Parameters for Multi-Body Dynamics Simulations; and Thermal Vacuum Testing with Scalable Software Developed In-House.

Packard, Edward A.↗
NASA NTRS2016

Isokinetic TWC Evaporator Probe: Calculations and Systemic Uncertainty Analysis

A new Isokinetic Total Water Content Evaporator (IKP2) was downsized from a prototype instrument, specifically to make airborne measurements of hydrometeor total water content (TWC) in deep tropical convective clouds to assess the new ice crystal Appendix D icing envelope. The probe underwent numerous laboratory and wind tunnel investigations to ensure reliable operation under the difficult high altitude/speed/TWC conditions under which other TWC instruments have been known to either fail, or have unknown performance characteristics and the results are presented in a companion paper (Ref. 1). This paper presents the equations used to determine the total water content (TWC) of the sampled atmosphere from the values measured by the IKP2 or necessary ancillary data from other instruments. The uncertainty in the final TWC is determined by propagating the uncertainty in the measured values through the calculations to the final result. Two techniques were used and the results compared. The first is a typical analytical method of propagating uncertainty and the second performs a Monte Carlo simulation. The results are very similar with differences that are insignificant for practical purposes. The uncertainty is between 2 and 3 percent at most practical operating conditions. The capture efficiency of the IKP2 was also examined based on a computational fluid dynamic simulation of the original IKP and scaled down to the IKP2. Particles above 24 micrometers were found to have a capture efficiency greater than 99 percent at all operating conditions.

Meteorological Instrument↗
DOE OSTI2025

Simulation insights into wetting properties of hydrogen-brine-clay for hydrogen geo-storage

Hydrogen geo-storage is attracting substantial interdisciplinary interest as a cost-effective and sustainable option for medium- and long-term storage. Hydrogen can be stored underground in diverse formations, including aquifers, salt caverns, and depleted oil and gas reservoirs. The wetting dynamics of the hydrogen-brine-rock system are critical for assessing both structural and residual storage capacities, and ensuring containment safety. Through molecular dynamics simulations, we explore how varying concentrations of cushion gases (CO 2 or CH 4 ) influence the wetting properties of hydrogen-brine-clay systems under geological conditions (15 MPa and 333 K). We employed models of talc and the hydroxylated basal face of kaolinite (kaoOH) as clay substrates. Our findings reveal that the effect of cushion gases on hydrogen-brine-clay wettability is strongly dependent on the clay-brine interactions. Notably, CO 2 and CH 4 reduce the water wettability of talc in hydrogen-brine-talc systems, while exerting no influence on the wettability of hydrogen-brine-kaoOH systems. Detailed analysis of free energy of cavity formation near clay surfaces, clay-brine interfacial tensions, and the Willard-Chandler surface for gas-brine interfaces elucidate the molecular mechanisms underlying wettability changes. Our simulations identify empirical correlations between wetting properties and the average free energy required to perturb a flat interface when clay-brine interactions are less dominant. Here, our thorough thermodynamic analysis of rock-fluid and fluid-fluid interactions, aligning with key experimental observations, underscores the utility of simulated interfacial properties in refining contact angle measurements and predicting experimentally relevant properties. These insights significantly enhance the assessment of gas geo-storage potential. Prospectively, the approaches and findings obtained from this study could form a basis for more advanced multiscale simulations that consider a range of geological and operational variables, potentially guiding the development and improvement of geo-storage systems in general, with a particular focus on hydrogen storage.

25 ENERGY STORAGE↗
DOE OSTI2019

Predicting cost-effective carbon fiber precursors: Unraveling the functionalities of oxygen and nitrogen-containing groups during carbonization from ReaxFF simulations

Blends of polyacrylonitrile (PAN) and poly(p-phenylene-2,6-benzobisoxazole) (PBO) as precursors may offer an opportunity to reduce the cost of carbon fiber (CF) production. The all-carbon ring formations and volatile gas production during the heating and carbonization for 9 PAN/PBO blend precursors with varying mixing ratios are studied via the ReaxFF reactive molecular dynamics simulations. Evolutions of oxygen-containing (O-containing) and nitrogen-containing (N-containing) groups are detailed, in order to reveal the reaction mechanisms of the O and N-based CF precursors. Particularly, the O-containing groups are identified to be more efficient for initiating the carbonization, whereas N-containing groups are far longer retained in the graphitic materials and play a key role in capturing and converting carbon radical species into the graphitic networks. Additionally, the PAN/PBO blend precursor with a mole ratio of 1:1 is compared with the pre-oxidized PAN, PAN, and PBO. As a result, it is found that the PAN/PBO blends could be a promising alternative for the cost-effective PAN-based CF precursors, since they can decrease the cost of the CF production by means of: (a) eliminating the pre-oxidation process, (b) having considerable all-carbon ring formations within a short period, and (c) having a relatively fast conversion rate, reaching 95% 6-membered carbon ring formation.

42 ENGINEERING↗
DOE OSTI2023

Shadow Molecular Dynamics and Atomic Cluster Expansions for Flexible Charge Models

Here, a shadow molecular dynamics scheme for flexible charge models is presented where the shadow Born–Oppenheimer potential is derived from a coarse-grained approximation of range-separated density functional theory. The interatomic potential, including the atomic electronegativities and the charge-independent short-range part of the potential and force terms, is modeled by the linear atomic cluster expansion (ACE), which provides a computationally efficient alternative to many machine learning methods. The shadow molecular dynamics scheme is based on extended Lagrangian (XL) Born–Oppenheimer molecular dynamics (BOMD). XL-BOMD provides stable dynamics while avoiding the costly computational overhead associated with solving an all-to-all system of equations, which normally is required to determine the relaxed electronic ground state prior to each force evaluation. To demonstrate the proposed shadow molecular dynamics scheme for flexible charge models using atomic cluster expansion, we emulate the dynamics generated from self-consistent charge density functional tight-binding (SCC-DFTB) theory using a second-order charge equilibration (QEq) model. The charge-independent potentials and electronegativities of the QEq model are trained for a supercell of uranium oxide (UO 2 ) and a molecular system of liquid water. The combined ACE+XL-QEq molecular dynamics simulations are stable over a wide range of temperatures both for the oxide and for the molecular systems and provide a precise sampling of the Born–Oppenheimer potential energy surfaces. Accurate ground Coulomb energies are produced by the ACE-based electronegativity model during an NVE simulation of UO 2 , predicted to be within 1 meV of those from SCC-DFTB on average during comparable simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Anomalous Interlayer Exciton Diffusion in WS 2 /WSe 2 Moiré Heterostructure

Stacking van der Waals crystals allows for the on-demand creation of a periodic potential landscape to tailor the transport of quasiparticle excitations. We investigate the diffusion of photoexcited electron-hole pairs, or excitons, at the interface of WS 2 /WSe 2 van der Waals heterostructure over a wide range of temperatures. We observe the appearance of distinct interlayer excitons for parallel and antiparallel stacking and track their diffusion through spatially and temporally resolved photoluminescence spectroscopy from 30 to 250 K. While the measured exciton diffusivity decreases with temperature, it surprisingly plateaus below 90 K. Our observations cannot be explained by classical models like hopping in the moiré potential. A combination of ab initio theory and molecular dynamics simulations suggests that low-energy phonons arising from the mismatched lattices of moiré heterostructures, also known as phasons, play a key role in describing and understanding this anomalous behavior of exciton diffusion. Our observations indicate that the moiré potential landscape is dynamic down to very low temperatures and that the phason modes can enable efficient transport of energy in the form of excitons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Advancing Multiscale Simulation of Plasma-Surface Interfaces

We report the development of an atomistic-informed, surface-state-dependent predictive model for particle exchange in a carbon-tungsten plasma-surface interface. The predictive model uses machine learning (ML) techniques to learn the energy and angular distributions for particle exchange and rate functions for surface state evolution from molecular dynamics simulations of cumulative bombardment of tungsten by energetic carbon ions. Each predictive component is sensitive to the energy and trajectory of incident plasma species and the surface state. The surface state is represented by a set of surface state descriptors, which were derived from the atomistic surface state for each independent carbon bombardment event. These descriptors are representative of the composition and degree of amorphization of the outermost angstrom of surface material and were chosen to optimize predictive performance for particle exchange at the interface. The distributions for particle exchange (reflection/sputtering) are demonstrated to vary with each surface state descriptor, motivating the development of surface-state-dependent particle exchange models for plasma simulations. The performance of various ML methods was compared, including polynomial quantile regression, artificial neural networks, k-nearest neighbors, and random forest algorithms, with polynomial regression performing the best for interpolation and extrapolation of learned relationships. In addition to the particle exchange model, a neutral network was developed and used to identify data sufficiency throughout surface descriptor space, which will enable real-time feedback during future data production to ensure data is produced where it is most needed, and we provide commentary on improvements to the data production workflow for future endeavors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2007

Expanding Hardware-in-the-Loop Formation Navigation and Control with Radio Frequency Crosslink Ranging

The Formation Flying Testbed (FFTB) at the National Aeronautics and Space Administration (NASA) Goddard Space Flight Center (GSFC) provides a hardware-in-the-loop test environment for formation navigation and control. The facility continues to evolve as a modular, hybrid, dynamic simulation facility for end-to-end guidance, navigation, and control (GN&C) design and analysis of formation flying spacecraft. The core capabilities of the FFTB, as a platform for testing critical hardware and software algorithms in-the-loop, are reviewed with a focus on recent improvements. With the most recent improvement, in support of Technology Readiness Level (TRL) 6 testing of the Inter-spacecraft Ranging and Alarm System (IRAS) for the Magnetospheric Multiscale (MMS) mission, the FFTB has significantly expanded its ability to perform realistic simulations that require Radio Frequency (RF) ranging sensors for relative navigation with the Path Emulator for RF Signals (PERFS). The PERFS, currently under development at NASA GSFC, modulates RF signals exchanged between spacecraft. The RF signals are modified to accurately reflect the dynamic environment through which they travel, including the effects of medium, moving platforms, and radiated power.

Mitchell, Jason W.↗
NASA NTRS2016

Isokinetic TWC Evaporator Probe: Calculations and Systemic Uncertainty Analysis

A new Isokinetic Total Water Content Evaporator (IKP2) was downsized from a prototype instrument, specifically to make airborne measurements of hydrometeor total water content (TWC) in deep tropical convective clouds to assess the new ice crystal Appendix D icing envelope. The probe underwent numerous laboratory and wind tunnel investigations to ensure reliable operation under the difficult high altitude/speed/TWC conditions under which other TWC instruments have been known to either fail, or have unknown performance characteristics and the results are presented in a companion paper. This paper presents the equations used to determine the total water content (TWC) of the sampled atmosphere from the values measured by the IKP2 or necessary ancillary data from other instruments. The uncertainty in the final TWC is determined by propagating the uncertainty in the measured values through the calculations to the final result. Two techniques were used and the results compared. The first is a typical analytical method of propagating uncertainty and the second performs a Monte Carlo simulation. The results are very similar with differences that are insignificant for practical purposes. The uncertainty is between 2 percent and 3 percent at most practical operating conditions. The capture efficiency of the IKP2 was also examined based on a computational fluid dynamic simulation of the original IKP and scaled down to the IKP2. Particles above 24 microns were found to have a capture efficiency greater than 99 percent at all operating conditions.

Aircraft Icing↗
NASA NTRS2018

A Higher-Order Space-Time Finite-Element Method for Moving-Body and Fluid-Structure Interaction Problems

We present a high-order finite-element method for moving body and fluid/structure interaction problems. Our solution strategy is based on a space-time discontinuous Galerkin (DG) spectral-element discretization which extends to arbitrary order of accuracy. The space-time DG discretization is a natural choice for moving body and fluid-structure interaction problems as moving surfaces are incorporated simply by considering curved space-time elements whose space-time faces align with the moving body. We present a discontinuous-Galerkin in time discretization for six-degree of motion modeling of rigid bodies, and a continuous-Galerkin discretization for equations of linear elasticity to generate curved space-time meshes. Numerical results for several simple 2D test cases are presented in order to verify the implementation of the different models. Finally we present a preliminary dynamic simulation of a parachute.

High-Order↗
NASA NTRSDate not supplied

Static and Forced Oscillation Wind Tunnel Tests of A Tandem Propeller Configuration

A series of static and forced oscillation tests were conducted using a tandem propeller configuration in the NASA Langley 12-Foot Low-Speed Tunnel. The primary objectives were to quantify the effect of aerodynamic interactions on propeller thrust and identify conditions where the effect is most significant. A secondary objective was to obtain a preliminary data set from dynamic testing to assess the impact of angular rate on thrust performance. This paper presents analysis of the experimental data, which includes propeller performance measurements and qualitative flow visualization. The static results show that the rear propeller in the tandem configuration can experience thrust degradations greater than 30%. The extent of the wake interaction is a function of the hub separation distance and the advance ratio of the front propeller. Forced oscillation results showed that the front propeller exhibited primarily linear behavior across the conditions tested, whereas the rear propeller exhibited dynamic nonlinearity in the region of significant thrust degradation. These results are intended to support high-fidelity modeling research, particularly for flight dynamics simulation development to aid trajectory prediction, control design, and identification of hazardous conditions for multirotor vehicles.

Aerodynamic Interactions↗
DOE OSTI2020

Data-guided Multi-Map variables for ensemble refinement of molecular movies

Driving molecular dynamics simulations with data-guided collective variables offer a promising strategy to recover thermodynamic information from structure-centric experiments. In this study, the three-dimensional electron density of a protein, as it would be determined by cryo-EM or x-ray crystallography, is used to achieve simultaneously free-energy costs of conformational transitions and refined atomic structures. Unlike previous density-driven molecular dynamics methodologies that determine only the best map-model fits, our work employs the recently developed Multi-Map methodology to monitor concerted movements within equilibrium, non-equilibrium, and enhanced sampling simulations. Construction of all-atom ensembles along the chosen values of the Multi-Map variable enables simultaneous estimation of average properties, as well as real-space refinement of the structures contributing to such averages. Using three proteins of increasing size, we demonstrate that biased simulation along the reaction coordinates derived from electron densities can capture conformational transitions between known intermediates. The simulated pathways appear reversible with minimal hysteresis and require only low-resolution density information to guide the transition. The induced transitions also produce estimates for free energy differences that can be directly compared to experimental observables and population distributions. The refined model quality is superior compared to those found in the Protein Data Bank. We find that the best quantitative agreement with experimental free-energy differences is obtained using medium resolution density information coupled to comparatively large structural transitions. Practical considerations for probing the transitions between multiple intermediate density states are also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗