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At least 1,531 records · Page 85
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Advancing 1D thermo-hydraulic tools for large cryogenic facilities

The Cryogenic Division at Fermilab develops large-scale cryogenic systems for particle accelerators and superconducting magnet test facilities. To support design and diagnostics, a Python-based code was created to calculate pressure drops in components such as valves and pipes. This paper presents recent enhancements to the code, including new heat transfer functions that improve the accuracy of thermal and hydraulic predictions. The first application models pressure and temperature changes in Proton Improvement Plant PIP-II relief pipes, aiding pipe sizing and protecting relief valves. The second example analyses heat load evolution in a pipe carrying sub-atmospheric helium, helping interpret temperature sensor data and understand gas return behavior to cold compressors. These improvements significantly expand the tool's capabilities, offering a practical resource for designing and troubleshooting cryogenic systems under dynamic thermal and flow conditions.

Beckwith, R. [Fermilab]↗
NASA NTRS2016

Performance of the Dot Product Function in Radiative Transfer Code SORD

The successive orders of scattering radiative transfer (RT) codes frequently call the scalar (dot) product function. In this paper, we study performance of some implementations of the dot product in the RT code SORD using 50 scenarios for light scattering in the atmosphere-surface system. In the dot product function, we use the unrolled loops technique with different unrolling factor. We also considered the intrinsic Fortran functions. We show results for two machines: ifort compiler under Windows, and pgf90 under Linux. Intrinsic DOT_PRODUCT function showed best performance for the ifort. For the pgf90, the dot product implemented with unrolling factor 4 was the fastest. The RT code SORD together with the interface that runs all the mentioned tests are publicly available from ftp:maiac.gsfc.nasa.govpubskorkinSORD_IP_16B (current release) or by email request from the corresponding (first) author.

polarized radiative transfer↗
DOE OSTI2025

Development of a Transferable Density-Functional Tight-Binding Model for Organic Molecules at the Water/Platinum Interface

A computationally efficient and transferable approach for modeling reactions at metal/water interfaces could significantly accelerate our understanding and ultimately the development of new catalytic transformations, particularly in the context of the emerging field of biomass conversion. Here, we present a parametrization of Pt–X (X = H, O, C) density-functional tight-binding (DFTB) for addressing this need. We first constructed Pt–H, Pt–O, and Pt–C repulsive potential splines. These pairwise parameters were then augmented to include many-body interactions using the Chebyshev Interaction Model for Efficient Simulation (ChIMES). We compare the geometrical and energetic performances of both DFTB and DFTB/ChIMES methods with DFT reference data across a variety of organic molecules at the platinum surface from nanoparticles to single-crystal surfaces. DFTB shows limited transferability between extended crystal surfaces and small nanoparticles. This transferability is significantly improved through the introduction of three-body interactions with Pt in DFTB/ChIMES, which provides consistent results across various systems, with reductions in the RMSD from around 30 kcal/mol in DFTB to around 10 kcal/mol. We demonstrate the stability and reliability of the obtained parameters by performing metadynamic simulations for the adsorption of phenol on Pt(111). We observe that DFTB itself is undersolvating the surface, leading to only one or two chemisorbed water molecules in a c(4 × 6) unit cell. In contrast, DFTB/ChIMES leads to a coverage of about 0.5 ML and successfully captures the chemisorbed mode of phenol at both the solid/liquid and the solid/gas interfaces. Furthermore, in agreement with experimental measurements, the adsorption at the solid/liquid interface is significantly weaker than that at the solid/gas interface. As a result, we highlight that even with DFTB, where we can accumulate dynamics for more than 1 ns for a given system, the simulations are not fully converged.

Adsorption↗
DOE OSTI2020

Aqueous Diels–Alder reactions for thermochemical storage and heat transfer fluids identified using density functional theory

Thermal storage and transfer fluids have important applications in industrial, transportation, and domestic settings. Current thermal fluids have relatively low specific heats, often significantly below that of water. However, by introducing a thermochemical reaction to a base fluid, it is possible to enhance the fluid's thermal properties. Here, density functional theory (DFT) is used to screen Diels–Alder reactions for use in aqueous thermal fluids. From an initial set of 52 reactions, four are identified with moderate aqueous solubility and predicted turning temperature near the liquid region of water. These reactions are selectively modified through 60 total functional group substitutions to produce novel reactions with improved solubility and thermal properties. Among the reactions generated by functional group substitution, seven have promising predicted thermal properties, significantly improving specific heat (by as much as 30.5%) and energy storage density (by as much as 4.9%) compared to pure water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1987

A simple parameterization for quality factor as a function of linear energy transfer

The paper presents a simple analytic approximation of the radiation quality factor (Q) as a function of linear energy transfer for use in radiation protection calculations. The paper also presents estimated quality factors in water for protons over a broad range of incident energies. It is shown that the quality factors are less than unity for all proton energies greater than 13 MeV.

Townsend, Lawrence W.↗
NASA NTRS1993

A Discrete Probability Function Method for the Equation of Radiative Transfer

A discrete probability function (DPF) method for the equation of radiative transfer is derived. The DPF is defined as the integral of the probability density function (PDF) over a discrete interval. The derivation allows the evaluation of the PDF of intensities leaving desired radiation paths including turbulence-radiation interactions without the use of computer intensive stochastic methods. The DPF method has a distinct advantage over conventional PDF methods since the creation of a partial differential equation from the equation of transfer is avoided. Further, convergence of all moments of intensity is guaranteed at the basic level of simulation unlike the stochastic method where the number of realizations for convergence of higher order moments increases rapidly. The DPF method is described for a representative path with approximately integral-length scale-sized spatial discretization. The results show good agreement with measurements in a propylene/air flame except for the effects of intermittency resulting from highly correlated realizations. The method can be extended to the treatment of spatial correlations as described in the Appendix. However, information regarding spatial correlations in turbulent flames is needed prior to the execution of this extension.

Sivathanu, Y. R.↗
NASA NTRS2004

Low-thrust Orbit Transfers Using Candidate Lyapunov Functions with a Mechanism for Coasting

We consider low-thrust orbit transfers around a central body, where specified changes are sought in orbit elements except true anomaly. The desired changes in the remaining five elements can be arbitrarily large. Candidate Lyapunov functions are created based on analytic expressions for maximum rates of change of the orbit elements and the desired changes in the elements. These functions may be thought of as proximity quotients because they provide R measure of the proximity to the target orbit. The direction of thrust needed for steepest descent to the target orbit is also available analytically. The thrust is shutoff if the effectivity of the thrust at the current location on the osculating orbit is below some threshhold value. Thus, the equations of motion can be numerically integrated to obtain quickly and simply a transfer to the target orbit. A series of transfers can be easily computed to assess the trade-off between propellant mass and flight time. Preliminary comparisons to optimal solutions show that the method, while sub-optimal, performs well.

Candidate Lyapunoc functions↗
DOE OSTI2020

Electrochemical Oxidation of Organic Molecules at Lower Overpotential: Accessing Broader Functional Group Compatibility with Electron-Proton Transfer Mediators

CONSPECTUS: Electrochemical organic oxidation reactions are highly appealing because protons are often effective terminal electron acceptors, thereby avoiding undesirable stoichiometric oxidants. These reactions are often plagued by high overpotentials, however, that greatly limit their utility. Single-electron transfer (SET) from organic molecules generates high energy radical-cations. Formation of such intermediates often requires electrode potentials far above the thermodynamic potentials of the reaction and frequently causes decomposition and/or side reactions of ancillary functional groups. In this Account, we show how electrocatalytic electron-proton transfer mediators (EPTMs) address this challenge. EPTMs bypass the formation of radical-cation intermediates by supporting mechanisms that operate at electrode potentials much lower (=1 V) than analogous direct electrolysis reactions. The stable aminoxyl radical TEMPO (2,2,6,6-tetramethylpiperidine N-oxyl) is an effective mediator for electrochemical alcohol oxidation, and we have employed such processes for applications ranging from pharmaceutical synthesis to biomass conversion. A complementary electrochemical alcohol oxidation method employs a cooperative Cu/TEMPO mediator system that operates at 0.5 V lower electrode potential than the TEMPO-only mediated process. This difference, which arises from a different catalytic mechanism, rationalizes the broad functional group tolerance of Cu/TEMPO-based aerobic alcohol oxidation catalysts. Aminoxyl mediators address long-standing challenges in the "Shono oxidation", an important method for a-C–H oxidation of tertiary amides and carbamates. Shono oxidations are initiated by a high-potential SET step that limits their utility. Aminoxyl-mediated Shono-type oxidations have been developed that operate at much lower potentials and tolerate diverse functional groups. Analogous reactivity underlies a-C–H cyanation of secondary cyclic amines, a new method that enables efficient diversification of piperidine-based pharmaceutical building blocks and preparation of non-natural amino acids. Electrochemical oxidations of benzylic C–H bonds are commonly initiated by SET to generate radical cations, but such methods are again plagued by large overpotentials. Mediated electrolysis methods that promote hydrogen-atom-transfer (HAT) from benzylic C–H bonds to Fe-oxo species and phthalimide N-oxyl (PINO) support C–H oxygenation, iodination, and oxidative-coupling reactions. A complementary method merges photochemistry with electrochemistry to achieve amidation of C(sp3)–H bonds. This unique process operates at much lower overpotentials compatible with diverse functional groups. These results have broad implications for organic electrochemistry, highlighting the importance of "overpotential" considerations and the prospects for expanding synthetic utility by using mediators to bypass high-energy outer-sphere electron-transfer mechanisms. Principles demonstrated here for oxidation are equally relevant to electrochemical reductions.

Wang, Fei↗
DOE OSTI2024

Ultrafast Formation of Charge Transfer Trions at Molecular‐Functionalized 2D MoS 2 Interfaces

In this work, we investigate trion dynamics occurring at the heterojunction between organometallic molecules and a monolayer transition metal dichalcogenide (TMD) with transient electronic sum frequency generation (tr-ESFG) spectroscopy. By pumping at 2.4 eV with laser pulses, we have observed an ultrafast hole transfer, succeeded by the emergence of charge-transfer trions. This observation is facilitated by the cancellation of ground state bleach and stimulated emission signals due to their opposite phases, making tr-ESFG especially sensitive to the trion formation dynamics. The presence of charge-transfer trion at molecular functionalized TMD monolayers suggests the potential for engineering the local electronic structures and dynamics of specific locations on TMDs and offers a potential for transferring unique electronic attributes of TMD to the molecular layers.

Time-resolved↗
DOE OSTI2024

Ultrafast Formation of Charge Transfer Trions at Molecular‐Functionalized 2D MoS 2 Interfaces

Abstract In this work, we investigate trion dynamics occurring at the heterojunction between organometallic molecules and a monolayer transition metal dichalcogenide (TMD) with transient electronic sum frequency generation (tr‐ESFG) spectroscopy. By pumping at 2.4 eV with laser pulses, we have observed an ultrafast hole transfer, succeeded by the emergence of charge‐transfer trions. This observation is facilitated by the cancellation of ground state bleach and stimulated emission signals due to their opposite phases, making tr‐ESFG especially sensitive to the trion formation dynamics. The presence of charge‐transfer trion at molecular functionalized TMD monolayers suggests the potential for engineering the local electronic structures and dynamics of specific locations on TMDs and offers a potential for transferring unique electronic attributes of TMD to the molecular layers.

Jing, Yuancheng↗
NASA NTRS1986

Manned Mars mission transfer from Mars parking orbit to Phobos or Deimos

This paper addresses the problem of orbit transfers from a Mars parking orbit with an inclination of 165 degrees to the Mars moons. The transfer can be accomplished using a three impulse transfer. The current 1999 baseline manned Mars mission requires a Mars parking orbit with an inclination of 165 degrees. This orbit inclination is necessary due to the direction of the Mars arrival and departure asymptotes of the interplanetary trajectory. The selection of this inclination for the parking orbit minimized the delta velocity requirements at Mars arrival and departure. This presents a problem In making transfers from this orbit to either Phobos or Deimos since it is a retrograde orbit. It is possible to make this transfer efficiently using a three impulse transfer and an intermediate transfer orbit with a very large apogee altitude. This paper will show how the intermediate transfer orbit apogee can be determined based on a preselected transfer time, the delta velocities required as a function of transfer time, and the propellant required as a function of mission module weight for a transfer time of 5 days. The data presented in this paper Is specifically for the 1999 opposition class mission but the methods outlined are applicable to any other mission which requires a high inclination parking orbit.

Jack Mulqueen↗