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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Bimolecular Chemistry in the Ultracold Regime

Advances in atomic, molecular, and optical physics techniques allowed the cooling of simple molecules down to the ultracold regime ([Formula: see text]1 mK) and opened opportunities to study chemical reactions with unprecedented levels of control. This review covers recent developments in studying bimolecular chemistry at ultralow temperatures. We begin with a brief overview of methods for producing, manipulating, and detecting ultracold molecules. We then survey experimental works that exploit the controllability of ultracold molecules to probe and modify their long-range interactions. Further combining the use of physical chemistry techniques such as mass spectrometry and ion imaging significantly improved the detection of ultracold reactions and enabled explorations of their dynamics in the short range. We discuss a series of studies on the reaction KRb + KRb → K 2 + Rb 2 initiated below 1 μK, including the direct observation of a long-lived complex, the demonstration of product rotational state control via conserved nuclear spins, and a test of the statistical model using the complete quantum state distribution of the products.

Chemistry↗
NASA NTRSDate not supplied

Venus Global Reference Atmospheric Model (Venus-GRAM) Upgrades

Introduction: The Venus Global Reference Atmospheric Model (Venus-GRAM) is one of the most widely used engineering models of Venus’ atmosphere. The Venus-GRAM upgrades are being developed by NASA Marshall Space Flight Center (MSFC) and NASA Langley Research Center (LaRC). This presentation will provide details regarding the upgrades that have been made to Venus-GRAM and the ongoing objectives, tasks, and milestones related to the GRAM upgrades funded by the NASA Science Mission Directorate (SMD). Venus-GRAM: Venus-GRAM is an engineering-oriented atmospheric model that estimates mean values and statistical variations of the atmospheric properties of Venus. Venus-GRAM provides mean values and variability for any point in the atmosphere as well as seasonal, geographic, and altitude variations. Venus-GRAM outputs include atmospheric density, temperature, pressure, winds, and chemical composition along a user-defined path. It is extensively used by the engineering community because of its ability to create realistic dispersions. GRAMs have been integrated into high fidelity flight dynamic simulations of launch, entry, descent and landing (EDL), aerobraking and aerocapture. GRAMs are currently available for Earth, Mars, Venus, Neptune, Titan, and Uranus. The lower atmosphere model in Venus-GRAM (up to 250 km) is based on the Venus International Reference Atmosphere (VIRA) [1]. The Venus-GRAM thermosphere (250 to 1000 km) is based on a MSFC-developed model [2] which assumes an isothermal temperature profile initialized using VIRA conditions at 250 km [3]. The VIRA version included in Venus-GRAM includes Pioneer Venus Orbiter and Probe data as well as Venera probe data, but it does not include a solid planet model or a high-resolution gravity model [4]. Venus-GRAM Upgrade Status: Code Modernization. Venus-GRAM has been rearchitected from Fortran to a common object-oriented C++ framework called the GRAM Suite. This new architecture creates a common GRAM library of data models and utilities. The first C++ release of the rearchitected Venus-GRAM is a straight conversion from the latest Fortran version. Model Upgrades. The focus of the model upgrade task is to improve the atmosphere models in the existing GRAMs and to establish a foundation for developing GRAMs for additional destinations. The GRAM ephemeris has been upgraded to the NASA Navigation and Ancillary Information Facility (NAIF) SPICE toolkit (version N0066). The calculation of the speed of sound has also been improved in the GRAMs. In FY20, the GRAM project established contracts to improve the model data within Venus-GRAM. Hampton University is developing an empirical global model for Venus. The University of Wisconsin is reanalyzing the Venus Express radio occultation observations and analyzing the Akatsuki thermal imaging data. Upgraded Venus-GRAM Release. GRAM Suite Version 1.3 will be released in September 2021 and will contain the rearchitected Venus-GRAM, including the common GRAM framework and planet–specific code. A User Guide and Programmer’s Manual are released with all GRAMs. Conclusions: GRAMs are frequently used toolsets and vital in assessing effects of atmospheres on interplanetary spacecraft during the program life cycle process. Releases of the GRAM Suite, upgrades of the existing planetary GRAMs, and development of new planetary GRAMs are ongoing. Venus-GRAM atmosphere model upgrades will be included in the next phase of GRAM tasks. References: [1] Kliore, A. J. et al. (1985) ASR, 5, 11, 1-304. [2] Justh, H. L. et al. (2006) AIAA/AAS Astrodynamics Specialist Conference & Exhibit, Abstract AIAA-2006-6394. [3] Guide to Reference and Standard Atmosphere Models, BSR/AIAA G-003-2010. [4] Limaye, S. S. (2012), LPSC VEXAG Townhall Meeting. Acknowledgments: The authors gratefully acknowledge support from the NASA SMD.

atmospheric models↗
NASA NTRS2021

An Evolutionary System of Mineralogy. Part III: Primary Chondrule Mineralogy (4566 to 4561 Ma)

Information-rich attributes of minerals reveal their physical, chemical, and biological modes of origin in the context of planetary evolution, and thus they provide the basis for an evolutionary system of mineralogy. Part III of this system considers the formation of 43 different primary crystalline and amorphous phases in chondrules, which are diverse igneous droplets that formed in environments with high dust/gas ratios during an interval of planetesimal accretion and differentiation between 4566 and 4561 Ma. Chondrule mineralogy is complex, with several generations of initial droplet formation via various proposed heating mechanisms, followed in many instances by multiple episodes of reheating and partial melting. Primary chondrule mineralogy thus reflects a dynamic stage of mineral evolution, when the diversity and distribution of natural condensed solids expanded significantly.

Classification↗
NASA NTRS2012

Dynamic Modeling of Process Technologies for Closed-Loop Water Recovery Systems

Detailed chemical process simulations are a useful tool in designing and optimizing complex systems and architectures for human life support. Dynamic and steady-state models of these systems help contrast the interactions of various operating parameters and hardware designs, which become extremely useful in trade-study analyses. NASA s Exploration Life Support technology development project recently made use of such models to compliment a series of tests on different waste water distillation systems. This paper presents dynamic simulations of chemical process for primary processor technologies including: the Cascade Distillation System (CDS), the Vapor Compression Distillation (VCD) system, the Wiped-Film Rotating Disk (WFRD), and post-distillation water polishing processes such as the Volatiles Removal Assembly (VRA). These dynamic models were developed using the Aspen Custom Modeler (Registered TradeMark) and Aspen Plus(Registered TradeMark) process simulation tools. The results expand upon previous work for water recovery technology models and emphasize dynamic process modeling and results. The paper discusses system design, modeling details, and model results for each technology and presents some comparisons between the model results and available test data. Following these initial comparisons, some general conclusions and forward work are discussed.

Allada, Rama Kumar↗
DOE OSTI2022

High-throughput screening of tribological properties of monolayer films using molecular dynamics and machine learning

Monolayer films have shown promise as a lubricating layer to reduce friction and wear of mechanical devices with separations on the nanoscale. These films have a vast design space with many tunable properties that can affect their tribological effectiveness. For example, terminal group chemistry, film composition, and backbone chemistry can all lead to films with significantly different tribological properties. This design space, however, is very difficult to explore without a combinatorial approach and an automatable, reproducible, and extensible workflow to screen for promising candidate films. Here, using the Molecular Simulation Design Framework (MoSDeF), a combinatorial screening study was performed to explore 9747 unique monolayer films (116 964 total simulations) and a machine learning (ML) model using a random forest regressor, an ensemble learning technique, to explore the role of terminal group chemistry and its effect on tribological effectiveness. The most promising films were found to contain small terminal groups such as cyano and ethylene. The ML model was subsequently applied to screen terminal group candidates identified from the ChEMBL small molecule library. Approximately 193 131 unique film candidates were screened with approximately a five order of magnitude speed-up in analysis compared to simulation alone. The ML model was thus able to be used as a predictive tool to greatly speed up the initial screening of promising candidate films for future simulation studies, suggesting that computational screening in combination with ML can greatly increase the throughput in combinatorial approaches to generate in silico data and then train ML models in a controlled, self-consistent fashion.

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

Functional stimuli-responsive polymers on micro- and nano-patterned interfaces

Micro- and nano-patterned surfaces offer precise control over morphology and chemical composition, enhancing the stability, durability, and functionality of coating materials. When combined with stimuli-responsive polymers, these surfaces gain dynamic adaptability, enabling reversible binding, reusable sensing, and selective molecular capture. Furthermore, while recent review articles have explored various aspects of stimuli-responsive materials, from hydrogel patterns for bioanalytical applications to shape-morphing hydrogels for soft robotics and sensors, a comprehensive review focused on the integration of smart polymers with micro- or nano-patterned interfaces remains absent. This review addresses key surface patterning techniques, including soft lithography, colloidal lithography, and polymer brush photolithography, as well as advances in surface-initiated polymerization methods, such as surface-initiated controlled radical polymerization (SI-CRP). In addition, we discuss recent progress in integrating stimuli-responsive polymers with patterned surfaces to create advanced, functional materials.

Colloidal lithography↗
DOE OSTI2022

Oxidation in laser-generated metal plumes

The temporal evolution of atoms and molecules in a laser-produced plasma was investigated using optical emission spectroscopy for several metal targets (i.e., Al, Ti, Fe, Zr, Nb, and Ta). Plasmas from metal targets were generated by focusing 1064 nm, 6 ns pulses from an Nd:YAG laser. Gas-phase oxidation/plasma chemistry was initiated by adding O2 (partial pressures up to ≈20%) to an N2 environment where the total background pressure was kept at a constant 1 atmosphere. Temporally resolved emission spectral features were used to track the gas-phase oxidation. The dynamics of atomic and molecular species were monitored using space-resolved time-of-flight emission spectroscopy. Our results highlight that the partial pressure of O2 strongly influences spectral features and molecular formation in laser-produced plasmas. Atoms and molecules co-exist in plasmas, although with different temporal histories depending on the target material due to differences in thermo- and plasma chemical reactions occurring in the plume.

Kautz, Elizabeth J. (ORCID:0000000263389223)↗
DOE OSTI2023

A riboswitch separated from its ribosome-binding site still regulates translation

Abstract Riboswitches regulate downstream gene expression by binding cellular metabolites. Regulation of translation initiation by riboswitches is posited to occur by metabolite-mediated sequestration of the Shine-Dalgarno sequence (SDS), causing bypass by the ribosome. Recently, we solved a co-crystal structure of a prequeuosine1-sensing riboswitch from Carnobacterium antarcticum that binds two metabolites in a single pocket. The structure revealed that the second nucleotide within the gene-regulatory SDS, G34, engages in a crystal contact, obscuring the molecular basis of gene regulation. Here, we report a co-crystal structure wherein C10 pairs with G34. However, molecular dynamics simulations reveal quick dissolution of the pair, which fails to reform. Functional and chemical probing assays inside live bacterial cells corroborate the dispensability of the C10–G34 pair in gene regulation, leading to the hypothesis that the compact pseudoknot fold is sufficient for translation attenuation. Remarkably, the C. antarcticum aptamer retained significant gene-regulatory activity when uncoupled from the SDS using unstructured spacers up to 10 nucleotides away from the riboswitch—akin to steric-blocking employed by sRNAs. Accordingly, our work reveals that the RNA fold regulates translation without SDS sequestration, expanding known riboswitch-mediated gene-regulatory mechanisms. The results infer that riboswitches exist wherein the SDS is not embedded inside a stable fold.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1996

[Two-phase Interfaces in Weak External Fields]

Our aim has been that of understanding from first principles the behavior of two-phase interfaces in the absence of gravitational constraints. This is fundamental to our ability to deal with the fluid structures that abound in the real biological, chemical, and physical world. A substantial effort was mounted to determine how familiar hydrodynamic concepts have to be modified and interpreted to make them appropriate to the multi-level structure alluded to above. This was primarily in the context of the microscopic symmetric pressure tensor, which was, for the first time, expressed in the invaluable density functional format, and the used to follow the predictions of popular microscopic models of the energetics of interfacial systems. In the course of these investigations, the previous murky relation between pressure tensor and thermodynamics was completely clarified. The process of extending thermodynamic information to interfacial dynamics was initiated along two paths. One was from the viewpoint of an inertialess lattice gas, resulting in the surprising conclusion that at this level, all transport is governed by precisely the thermodynamic free energy, albeit with a non-trivial effective particle mobility. The other aimed at understanding the fashion in which slow macroscopic motions, accounted for by a time-varying microscopic energy, generate effective hydrodynamic parameters. By examining a solvable model system, it was found that all current procedures for doing so are deficient, and suitable alleviation suggested. The major effect of this project was to set the stage for the analysis of the substantial dynamical regimes in which extensive equilibrium information provides the dominant background. This produces a smooth junction to the models of Araki and Munakata, Giacomin and Lebowitz, and Oxtoby. It is also crucial to our understanding of the complex interfacial equilibrium configurations required for intermediate stages of two-phase separation, for which the "phase-field" techniques we have been developing are uniquely effective. And it puts us within striking range of the physical experiments that can provide incisive tests of the theoretical framework.

Percus, J. K.↗
NASA NTRS1998

Modelling the Diversity of Outer Planetary Systems

The process of planetary growth is extremely complicated, involving a myriad of physical and chemical processes, many of which are poorly understood. The ultimate configuration that a planetary system attains depends upon the properties of the disk out of which it grew, of the star at the center of the disk and, at least in some cases, of the interstellar environment. In an effort to numerically survey the possible diversity of planetary systems, we have constructed synthetic systems of giant planets and integrated their orbits to determine the dynamical lifetimes and thus the viability of these systems. Our construction algorithm begins with 110 -- 180 planetesimals located between 4 and 40 AU from a one solar mass star; most initial planetesimals have masses several tenths that of Earth. We integrate the orbits of these bodies subject to mutual gravitational perturbations and -as drag for 10(exp 6) - 10(exp 7) years, merging any pair of planetesimals which pass within one-tenth of a Hill Sphere of one another and adding "gas" to embryos larger than 10 Earth masses. Use of such large planetesimal radii provided sufficient damping to prevent the system from excessive dynamical heating. Subsequently, systems were evolved without gas drag, either with the enlarged radii or with more realistic radii. Systems took from a few million years to greater than ten billion years to become stable (10(exp 9) years without mergers of ejections). Some of the systems produced with the enlarged radii closely resemble our outer Solar System. Many systems contained only Uranus-mass objects. Encounters in simulations using realistic radii resulted in ejections, typically leaving only a few planets per system, most of which were on very eccentric orbits. Some of the systems that we constructed were stable for at least a billion years despite undergoing macroscopic orbital changes on much shorter timescales.

Lissauer, Jack J.↗
NASA NTRS2004

The Contribution of Dynamic Interannual Variability to Ozone Trends

At middle latitudes the total column ozone and the lower stratospheric ozone mixing ratio exhibit natural variability. Models and statistical analyses of observations such as SAGE ozone profiles and TOMS column measurements show that seasonal cycle, solar cycle, and interannual dynamical variability and dynamical phenomena such as the quasi- biennial oscillation all contribute to ozone variability. These must be accounted for when deriving ozone trends. Systematic or random changes in the atmospheric circulation may also contribute to ozone trends. It is presently unclear how much of the ozone trend derived from observations is due to changes in the chemical composition of the stratosphere and how much is due to changes in the atmospheric circulation. We are attempting to resolve this issue by comparing a twenty-five year simulation of ozone with fixed source gas boundary conditions with an identical simulation with time dependent source gas boundary conditions. Both simulations are driven with output from a general circulation model that produces realistic interannual variability in dynamical forcing. The model trend in ozone due to changes in composition is determined from the difference in these simulations. We compare these trends with trends determined from observations and model output using the same analysis techniques. Initial results emphasize the complications to attribution of observed ozone trends to dynamical and photochemical effects that are due to interrelationships between trends in transport, temperature, and photochemical effects. It may not be possible to describe the ozone trend as a superposition of dynamical and photochemical contributions.

Douglass, Anne↗
DOE OSTI2026

Influence of Nd(II) and Nd(III) Ions on the Speciation and Kinetic Dynamics of Radiolytic Transients in Molten LiCl-KCl Eutectic Salt Mixtures

In the pyrochemical reprocessing of used nuclear fuel, understanding the effects of ionizing radiation on the chemical behavior of fission products in molten chloride eutectic salt is crucial. Here, this study investigates the impact of radiation on the chemical and kinetic speciation of Nd ions in molten LiCl-KCl eutectic, which are challenging to separate due to their multivalent oxidation states and comproportionation reactions. Electron pulse radiolysis techniques were used to determine transient absorption spectra, chemical kinetics, and activation parameters for the reaction of Nd ions with the primary products of molten LiCl-KCl eutectic radiolysis: the solvated electron (e S - ) and dichlorine radical anion (Cl 2 •- ). Initially, Nd(III) reacted rapidly with e S - , forming Nd(II) with a second-order rate coefficient of k = (4.54 ± 0.07) × 10 10 M -1 s -1 at 673 K. The resulting Nd(II) ions then reacted slowly with Cl 2 •- , regenerating Nd(III) with an estimated rate of k = (1.72 ± 0.04) × 10 10 M -1 s -1 at 673 K. Additionally, the comproportionation reaction of Nd(III) and Nd(s) to form Nd(II) was monitored chemically and electrochemically. This work suggests that the comproportionation reaction of Nd(III) with Nd(s) to form Nd(II) is unstable in molten LiCl-KCl eutectic.

36 - MATERIALS SCIENCE↗
DOE OSTI2021

Alteration of Fractured Foamed Cement Exposed to CO2-Saturated Water: Implications for Well Integrity

Geologic CO2 storage (GCS) is a method to mitigate the adverse impact of global climate change. Potential leakage of CO2 from fractured cement at the wellbore poses a risk to the feasibility of GCS. Foamed cement is widely applied in deepwater wells where fragile geologic formations cannot support the weight of conventional cement. Thus, it is critical to know whether fractures in foamed cement self-seal in a similar manner as conventional cement systems. This study is the first to investigate the changes in physical and chemical attributes of foamed cement under dynamic flow conditions using CO2-saturated water. Self-sealing of fractures in the cement was observed at a solution flow rate of 0.1 mL/min and a pressure of 6.9 MPa. The formation of CaCO3 precipitates in pore spaces and fractures led to a decrease in permeability by 1 order of magnitude. The extents of self-sealing in foamed cement samples, specifically the 20 and 30% air volume formulations, were similar to that of conventional cements. We attribute this to the greater alteration depth in the foamed cement, which compensated for the reduced availability of Portlandite and higher initial porosity. The results can be used to evaluate the risk of leakage associated with foamed cement.

Geologcial Carbon Storage, Well Integrity in CO2 S↗
DOE OSTI2023

CO Laser Absorption Measurements During Syngas Combustion at High Pressure

Abstract Syngas is a desirable fuel for combustion in the Allam-Fetvedt cycle, which involves combustion under supercritical-CO2 conditions. While some work has been conducted in collecting ignition delay times (IDT) at the extreme pressures required by these systems, significant model deficiencies remain. Additionally, considerable barriers in terms of nonideal gas dynamic effects have been shown for these experiments in shock tubes. Further investigation into the fundamental combustion kinetics of H2/CO/CO2 mixtures is required. Time-resolved speciation measurements for target species have been shown to better aid in improving the understanding of underlying chemical kinetics than global ignition delay time measurements. Therefore, laser absorption measurements of CO were measured behind reflected shock waves during combustion of syngas at 5 and 10 bar and temperatures between 1080 and 2100 K. The mixtures investigated utilized H2-to-CO ratios of 1:1 and 1:4, respectively, each at stoichiometric conditions, allowing for discussions of the effect of initial fuel composition. A ratio of fuel to CO2 of 1:2 was also utilized to represent commercially available syngas. The mixtures were diluted in helium and argon (20% He, 76.5% Ar) to minimize thermal effects and to expedite CO thermal relaxation during the experiment. The resulting CO time histories were then compared to modern chemical kinetics mechanisms, and disagreement is seen for this system, which is assumed to be fairly well known. This study elucidates particular chemistry that needs improvement in moving toward a better understanding of syngas combustion at elevated pressures.

Engineering↗
DOE OSTI2022

Multimorphic Materials: Spatially Tailoring Mechanical Properties via Selective Initiation of Interpenetrating Polymer Networks

Access to multimaterial polymers with spatially localized properties and robust interfaces is anticipated to enable new capabilities in soft robotics, such as smooth actuation for advanced medical and manufacturing technologies. Here, orthogonal initiation is used to create interpenetrating polymer networks (IPNs) with spatial control over morphology and mechanical properties. Base catalyzes the formation of a stiff and strong polyurethane, while blue LEDs initiate the formation of a soft and elastic polyacrylate. IPN morphology is controlled by when the LED is turned “on”, with large phase separation occurring for short time delays (≈1–2 min) and a mixed morphology for longer time delays (>5 min), which is supported by dynamic mechanical analysis, small angle X-ray scattering, and atomic force microscopy. Through tailoring morphology, tensile moduli and fracture toughness can be tuned across ≈1–2 orders of magnitude. Furthermore, a simple spring model is used to explain the observed mechanical behavior. Photopatterning produces “multimorphic” materials, where morphology is spatially localized with fine precision (<100 µm), while maintaining a uniform chemical composition throughout to mitigate interfacial failure. As a final demonstration, the fabrication of hinges represents a possible use case for multimorphic materials in soft robotics.

36 MATERIALS SCIENCE↗
NASA NTRS1984

Canonical solutions for unsteady flow fields

The initial value problem of one-dimensional gas-dynamics involving discontinuous, nonuniform initial data is discussed. Canonical solutions which are valid in a small x, t region aroung a discontinuity, and which include the first order effects of nonuniformities in the data, are derived explicitly. The theory is derived by considering a group of elementary piston problems. Solutions with a shock or with a centered expansion wave are worked out individually in order to relate initial flow properties and their gradients to the speed and acceleration of the discontinuity waves. They are then combined to represent the solution of a general initial value problem by regarding the piston path as a contact line. In addition, problems with chemical reaction are discussed in terms of elementary piston problems which involve strong detonation waves, Chapman-Jouguet detonation waves, and deflagration waves.

Liu, G. C.↗
DOE OSTI2020

Tracking the ultraviolet-induced photochemistry of thiophenone during and after ultrafast ring opening

Photoinduced isomerization reactions lie at the heart of many chemical processes in nature. The mechanisms of such reactions are determined by a delicate interplay of coupled electronic and nuclear dynamics occurring on the femtosecond scale, followed by the slower redistribution of energy into different vibrational degrees of freedom. In this study, we apply time-resolved photoelectron spectroscopy with a seeded extreme ultraviolet free-electron laser to trace the ultrafast ring opening of gas-phase thiophenone molecules following ultraviolet photoexcitation. When combined with ab initio electronic structure and molecular dynamics calculations of the excited- and ground-state molecules, the results provide insights into both the electronic and nuclear dynamics of this fundamental class of reactions. The initial ring opening and non-adiabatic coupling to the electronic ground state are shown to be driven by ballistic S–C bond extension and to be complete within 350 fs. Theory and experiment also enable visualization of the rich ground-state dynamics that involve the formation of, and interconversion between, ring-opened isomers and the cyclic structure, as well as fragmentation over much longer timescales.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2011

Vesper - Venus Chemistry and Dynamics Orbiter - A NASA Discovery Mission Proposal: Submillimeter Investigation of Atmospheric Chemistry and Dynamics

Vesper conducts a focused investigation of the chemistry and dynamics of the middle atmosphere of our sister planet- from the base of the global cloud cover to the lower thermosphere. The middle atmosphere controls the stability of the Venus climate system. Vesper determines what processes maintain the atmospheric chemical stability, cause observed variability of chemical composition, control the escape of water, and drive the extreme super-rotation. The Vesper science investigation provides a unique perspective on the Earth environment due to the similarities in the middle atmosphere processes of both Venus and the Earth. Understanding key distinctions and similarities between Venus and Earth will increase our knowledge of how terrestrial planets evolve along different paths from nearly identical initial conditions.

Chin, Gordon↗