Search NASA⌕ Search

SEARCH · Search NASA

Results for “PRESSURE DEPENDENCE”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Structural and magnetic phase transition in samarium hydrogen system SmH{sub x} (x=1, 2, 3)

We report ab-initio calculations for the structural and magnetic phase transition of SmH{sub x} (x= 1, 2, 3) using the Vienna ab-initio simulation package (VASP). The non-spin polarized (NSP) and spin polarized (SP) calculations are performed for these hydrides at normal and high pressure. It is found that these compounds are stable in ferromagnetic state at normal pressure. The calculated lattice parameters and bulk modulus of these hydrides are in good agreement with the available experimental results. A pressure-induced structural phase transition from cubic to hexagonal phase in SmH and SmH{sub 2} and hexagonal to cubic phase in SmH{sub 3} is predicted. A pressure-induced ferromagnetic to nonmagnetic phase transition is observed in SmH, SmH{sub 2} and SmH{sub 3} at the pressures of 104 GPa, 76 GPa and 81 GPa respectively. Ferromagnetism is quenched in mono, di and tri hydrides at high pressures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1989

Pressure and temperature dependence of reactions proceeding via a bound complex. II - Application to 2CH3 yielding C2H5 + H

The pressure and temperature dependence of a reaction between two methyl radicals proceeding via ethane intermediate was modeled. Single-channel RRKM calculations were performed, based upon a hindered Gorin model for the transition state; the hindrance parameters were chosen to reproduce the high-pressure limiting rate constant from 300-1400 K. It is shown that the reaction between two methyl radicals may be characterized over wide ranges of temperature and pressure, using three analytical expressions of the type introduced by Troe (1979) for single-channel unimolecular processes.

Stewart, P. H.↗
DOE OSTI2016

Optimization of current waveform tailoring for magnetically driven isentropic compression experiments

The Thor pulsed power generator is being developed at Sandia National Laboratories. The design consists of up to 288 decoupled and transit time isolated capacitor-switch units, called “bricks,” that can be individually triggered to achieve a high degree of pulse tailoring for magnetically driven isentropic compression experiments (ICE) [D. B. Reisman et al., Phys. Rev. Spec. Top.–Accel. Beams 18, 090401 (2015)]. The connecting transmission lines are impedance matched to the bricks, allowing the capacitor energy to be efficiently delivered to an ICE strip-line load with peak pressures of over 100 GPa. Thor will drive experiments to explore equation of state, material strength, and phase transition properties of a wide variety of materials. We present an optimization process for producing tailored current pulses, a requirement for many material studies, on the Thor generator. This technique, which is unique to the novel “current-adder” architecture used by Thor, entirely avoids the iterative use of complex circuit models to converge to the desired electrical pulse. We begin with magnetohydrodynamic simulations for a given material to determine its time dependent pressure and thus the desired strip-line load current and voltage. Because the bricks are connected to a central power flow section through transit-time isolated coaxial cables of constant impedance, the brick forward-going pulses are independent of each other. We observe that the desired equivalent forward-going current driving the pulse must be equal to the sum of the individual brick forward-going currents. We find a set of optimal brick delay times by requiring that the L{sub 2} norm of the difference between the brick-sum current and the desired forward-going current be a minimum. We describe the optimization procedure for the Thor design and show results for various materials of interest.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Li-ion battery material under high pressure: amorphization and enhanced conductivity of Li 4 Ti 5 O 12

Lithium titanium oxide (Li 4 Ti 5 O 12 , LTO), a 'zero-strain' anode material for lithium-ion batteries, exhibits excellent cycling performance. However, its poor conductivity highly limits its applications. Here, the structural stability and conductivity of LTO were studied using in situ high-pressure measurements and first-principles calculations. LTO underwent a pressure-induced amorphization (PIA) at 26.9 GPa. The impedance spectroscopy revealed that the conductivity of LTO improved significantly after amorphization and that the conductivity of decompressed amorphous LTO increased by an order of magnitude compared with its starting phase. Furthermore, our calculations demonstrated that the different compressibility of the LiO 6 and TiO 6 octahedra in the structure was crucial for the PIA. The amorphous phase promotes Li + diffusion and enhances its ionic conductivity by providing defects for ion migration. Our results not only provide an insight into the pressure depended structural properties of a spinel-like material, but also facilitate exploration of the interplay between PIA and conductivity.

25 ENERGY STORAGE↗
NASA NTRS1992

The bulk composition, mineralogy and internal structure of Mars

A bulk composition for Mars is derived to a pressure-dependent mineralogy. The density distribution of the present model is compared with density distributions derived from the global gravity field. It is argued that the uppermost Martian mantle is likely to be dominated by olivine and orthopyroxene, as is the earth's upper mantle, although the Martian mantle has a lower MgO/(MgO + FeO) ratio (0.74 vs 0.89). The olivine-peridotite layer extends to a depth of 900 to 1100 km where the transition to silicate spinel begins. Calculations of the high-pressure liquidus and solidus temperatures indicate that for the case of a molten core the minimum temperature at the core-mantle boundary is about 2000 K, whereas for the case of a solid core the maximum temperature is about 1800 K. Summation of the masses in the various layers of Mars yields a value of 0.353 for the dimensionless moment of inertia, which is intermediate between the generally accepted value of 0.365 and the value of 0.345 predicated on a nonaxisymmetric distribution of mass about the Tharsis plateau.

Longhi, John↗
DOE OSTI2010

New correlation to predict the heat transfer coefficient in-tube cooling of supercritical CO{sub 2} in horizontal macro-tubes

The heat transfer coefficient during gas cooling process of supercritical CO{sub 2} without lubricating oil in horizontal macro-tubes has experimentally investigated. Investigation has done on two stainless steel circular tubes having inside-diameter of 4.55 mm and 7.75 mm and carried out for CO{sub 2} mass fluxes of 200-600 kg/m{sup 2} s, inlet fluid pressures of 7.5-10.0 MPa, and the inlet fluid temperatures of 90-100 C. The experimental results indicate that the gas cooling pressure, the inner tube diameter, the mass flux and the temperature of CO{sub 2} have significant effects on the heat transfer coefficient, especially near pseudo-critical region. The heat transfer coefficient decreases as the cooling pressure increases otherwise increases as mass flux increases. At any temperatures, smaller inner tube diameter shows higher heat transfer coefficient. In comparison between present experimental data and existing correlations from references, most of supercritical heat transfer correlations show large deviations with this present experimental data. Therefore, based on experimental data obtained in this present work, a new correlation is proposed to predict more accurate heat transfer coefficient of supercritical CO{sub 2} in horizontal macro-tubes under cooling conditions. The majority of the experimental values are within 13% of the values predicted by the new correlation. (author)

42 ENGINEERING↗
DOE OSTI2021

Theoretical Study of the Phenoxy Radical Recombination with the O( 3 P) Atom, Phenyl plus Molecular Oxygen Revisited

Quantum chemical calculations of the C 6 H 5 O 2 potential energy surface (PES) were carried out to study the mechanism of the phenoxy + O( 3 P) and phenyl + O 2 reactions. CASPT2(15e,13o)/CBS//CASSCF(15e,13o)/DZP multi-reference calculations were utilized to map out the minimum energy path for the entrance channels of the phenoxy + O( 3 P) reaction. Stationary points on the C 6 H 5 O 2 PES were explored at the CCSD(T)-F12/cc-pVTZ-f12//B3LYP/6-311++G** level for the species with a single-reference character of the wave function and at the CASPT2(15e,13o)/CBS//B3LYP/6-311++G** level of theory for the species with a multi-reference character of the wave function. Conventional, variational, and variable reaction coordinate transition state theories were employed in Rice-Ramsperger-Kassel-Marcus Master Equation calculations to assess temperature- and pressure-dependent phenomenological rate constants and product branching ratios. Here, the main bimolecular product channels of the phenoxy + O( 3 P) reaction are concluded to be para/ortho-benzoquinone + H, 2,4-cyclopentadienone + HCO, and, at high temperatures, also phenyl + O 2 . The main bimolecular product channels of the phenyl + O 2 reaction include 2,4-cyclopentadienone + HCO at lower temperatures, and phenoxy + O( 3 P) at higher temperatures. Both for the phenoxy + O( 3 P) and phenyl + O 2 reactions, the collisional stabilization of peroxybenzene at low temperatures and high pressures competes with the bimolecular product channels.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

LHDAC setup for high temperature and high pressure studies

A ytterbium fibre laser (λ = 1.07 μm) based laser heated diamond anvil cell (LHDAC) facility has been recently set up at HP and SRPD, BARC for simultaneous high temperature and high pressure investigation of material properties. Synthesis of GaN was carried out at pressure of ∼9 GPa and temperature of ∼1925 K in a Mao-Bell type diamond anvil cell (DAC) using the LHDAC facility. The retrieved sample has been characterized using our laboratory based micro Raman setup.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

In-situ Raman spectroscopy and high-speed photography of a shocked triaminotrinitrobenzene based explosive

We have developed a single-shot Raman spectroscopy experiment to study at the molecular level the initiation mechanisms that can lead to sustained detonation of a triaminotrinitrobenzene-based explosive. Shocks up to 30 GPa were generated using a two-stage laser-driven flyer plate generator. The samples were confined by an optical window and shock pressure was maintained for at least 30 ns. Photon Doppler Velocimetry measurements were performed at the explosive/window interface to determine the shock pressure profile. Raman spectra were recorded as a function of shock pressure and the shifts of the principal modes were compared to static high-pressure measurements performed in a diamond anvil cell. Our shock data indicate the role of temperature effects. Our Raman spectra also show a progressive extinction of the signal which disappears around 9 GPa. High-speed photography images reveal a simultaneous progressive darkening of the sample surface up to total opacity at 9 GPa. Reflectivity measurements under shock compression show that this opacity is due to a broadening of the absorption spectrum over the entire visible region.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Yield strength of CeO 2 measured from static compression in a radial diamond anvil cell

Cerium oxide (ceria, CeO 2 ) is frequently used as a standard in applications such as synchrotron and x-ray free electron lasers for calibrating x-ray wavelengths and offers the potential for understanding the high pressure properties and deformation mechanisms in a wide range of similar face centered cubic (fcc) materials. In this study, the pressure dependence of the strength of ceria was investigated up to 38 GPa using angle dispersive x-ray diffraction in a radial geometry in a diamond anvil cell. In this experiment, the difference in the stress along the axis of compression and perpendicular to the direction of compression can be determined, giving a quantity known as the differential stress. It was found that the differential stress (t), a measure of the lower bound for yield strength, initially increases rapidly from 0.35 ± 0.06 GPa to 2.2 ± 0.4 GPa at pressures of 1.8 and 3.8 GPa, respectively. Above 4 GPa, t increases more slowly to 13.8 ± 2.6 GPa at a pressure of 38 GPa. The changes in the preferred orientation (texture) of CeO 2 with pressure were also measured, allowing for the determination of active deformation mechanisms using an elasto-viscoplastic self-consistent model (EVPSC). It was found that as pressure increased, the [001] direction had a slight preferred orientation along the axis of compression. Our EVPSC model of experimental fiber (cylindrically symmetric) textures and lattice strains were most consistent with dominant slip activity along ${111}$ $\langle$$1\bar10$$\rangle$.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Watching a hydroperoxyalkyl radical (•QOOH) dissociate

A prototypical hydroperoxyalkyl radical (•QOOH) intermediate, transiently formed in the oxidation of volatile organic compounds, was directly observed through its infrared fingerprint and energy-dependent unimolecular decay to hydroxyl radical and cyclic ether products. Direct time-domain measurements of •QOOH unimolecular dissociation rates over a wide range of energies were found to be in accord with those predicted theoretically using state-of-the-art electronic structure characterizations of the transition state barrier region. Unimolecular decay was enhanced by substantial heavy-atom tunneling involving O-O elongation and C-C-O angle contraction along the reaction pathway. Master equation modeling yielded a fully a priori prediction of the pressure-dependent thermal unimolecular dissociation rates for the •QOOH intermediate—again increased by heavy-atom tunneling—which are required for global models of atmospheric and combustion chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Theoretical study of the reaction mechanism and kinetics of the phenyl + propargyl association

Potential energy surface for the phenyl + propargyl radical recombination reaction has been studied at the CCSD(T)-F12/cc-pVTZ-f12//B3LYP/6-311G** level of theory for the closed-shell singlet species and at the triplet–singlet gap CASPT2/cc-pVTZ-CCSD(T)-F12/cc-pVTZ-f12//CASSCF/cc-pVTZ level of theory for the diradical species. High-pressure limit rate constants for the barrierless channels were evaluated with variable reaction coordinate transition state theory (VRC-TST). Rice–Ramsperger–Kassel–Marcus Master Equation (RRKM-ME) calculations have been performed to assess temperature- and pressure-dependent phenomenological rate constants and product branching ratios. Here, the entrance channels of the radical association reaction produce 3-phenyl-1-propyne and phenylallene which can further dissociate/isomerize into a variety of unimolecular and bimolecular products. Theoretical evidence is presented that, at combustion relevant conditions, the phenyl + propargyl recombination provides a feasible mechanism for the addition of a second five-member ring to the first six-member aromatic ring producing the prototype two-ring species indene and indenyl. Rate expressions for all important reaction channels in a broad range of temperatures and pressures have been generated for kinetic modeling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Defect chemistry and chalcogen diffusion in thin-film Cu{sub 2}ZnSnSe{sub 4} materials

Selenium diffusion in polycrystalline thin-film Cu{sub 2}ZnSn(S,Se){sub 4} (CZTSe) on molybdenum-coated soda-lime glass substrates was investigated by in situ monitoring of the molybdenum back-contact resistance during high-temperature selenization treatments. In these measurements, selenium diffusion through the CZTSe layer results in conversion of the molybdenum layer to MoSe{sub 2}, increasing the sheet resistance of the film stack. By monitoring the rate of MoSe{sub 2} formation as a function of annealing temperature, an activation energy of 0.5 ± 0.1 eV has been measured for selenium diffusion in CZTSe. The partial pressure dependence of chalcogen diffusion suggests that chalcogen vacancies are not the defect controlling chalcogen diffusion in thin-film CZTSe.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Numerically Testing Conceptual Models of the Utah FORGE Reservoir Using July 2023 Circulation Test Data

Over the past several years, many new data sets have become available regarding the characterization of the Utah FORGE reservoir. These include, but are not limited to, the stimulation of Well 16A, the drilling and completion of Well 16B, and interwell circulation confirmatory testing. As part of the characterization efforts, conceptual models of the reservoir are re-examined as new data become available. As part of the planning for FORGE activities, numerical models are often used to predict the reservoir response to the planned testing. Stochastic methods are often employed to bound uncertainty and allow for evaluation of comprehensive ranges of key reservoir parameters. For the most recent interwell circulation confirmatory testing (July 2023), a priori numerical model predictions did bound the observed behavior (Xinj et al., 2023), but key deviations from expected behavior prompted the FORGE team to reevaluate our conceptual model of the reservoir. In early October 2023, key members of the development, testing, and monitoring teams met for 2 days to review newly collected data and discuss ‘interesting’ or ‘key’ observations. From these discussions, 15 Key Observations were documented, with several significant ones being that the discrete fracture network developed from the 16A stimulation data may not be appropriate and that the early time pressure data obtained during the summer 2023 reservoir testing were best described using radial solutions. In July 2023, two campaigns of interwell confirmatory testing were conducted, the first set of tests occurred on July 4-5 and the second set on July 18-19. The second set of circulation tests conducted at the Utah FORGE site between the injection well 16A(78)-32 and production well 16B(78)-32 on July 18 and 19, 2023 are used to calibrate material properties in a thermal-hydraulic-mechanical (THM) simulation of the discrete fracture network connecting the wells. The spatially and temporally varying reservoir properties are calibrated to match the time dependent pressure and production profiles from the circulation tests. In future work, this calibrated model will be coupled to the native state THM model of the FORGE reservoir to predict surface deformation and strains resulting from pumping schedules.

58 GEOSCIENCES↗
DOE OSTI2024

Numerically Testing Conceptual Models of the Utah FORGE Reservoir Using July 2024 Circulation Test Data

Over the past several years, many new data sets have become available regarding the characterization of the Utah FORGE reservoir. These include, but are not limited to, the stimulation of Well 16A, the drilling and completion of Well 16B, and interwell circulation confirmatory testing. As part of the characterization efforts, conceptual models of the reservoir are re-examined as new data become available. As part of the planning for FORGE activities, numerical models are often used to predict the reservoir response to the planned testing. Stochastic methods are often employed to bound uncertainty and allow for evaluation of comprehensive ranges of key reservoir parameters. For the most recent interwell circulation confirmatory testing (July 2023), a priori numerical model predictions did bound the observed behavior (Xinj et al., 2023), but key deviations from expected behavior prompted the FORGE team to reevaluate our conceptual model of the reservoir. In early October 2023, key members of the development, testing, and monitoring teams met for 2 days to review newly collected data and discuss ‘interesting’ or ‘key’ observations. From these discussions, 15 Key Observations were documented, with several significant ones being that the discrete fracture network developed from the 16A stimulation data may not be appropriate and that the early time pressure data obtained during the summer 2023 reservoir testing were best described using radial solutions. In July 2023, two campaigns of interwell confirmatory testing were conducted, the first set of tests occurred on July 4-5 and the second set on July 18-19. The second set of circulation tests conducted at the Utah FORGE site between the injection well 16A(78)-32 and production well 16B(78)-32 on July 18 and 19, 2023 are used to calibrate material properties in a thermal-hydraulic-mechanical (THM) simulation of the discrete fracture network connecting the wells. The spatially and temporally varying reservoir properties are calibrated to match the time dependent pressure and production profiles from the circulation tests. In future work, this calibrated model will be coupled to the native state THM model of the FORGE reservoir to predict surface deformation and strains resulting from pumping schedules.

15 GEOTHERMAL ENERGY↗
DOE OSTI2017

A dislocation density-based continuum model of the anisotropic shock response of single crystal α-cyclotrimethylene trinitramine

Here, we have developed a model for the finite deformation thermomechanical response of α-cyclotrimethylene trinitramine (RDX). Our model accounts for nonlinear thermoelastic lattice deformation through a free energy-based equation of state developed by Cawkwell et al. (2016) in combination with temperature and pressure dependent elastic constants, as well as dislocation-mediated plastic slip on a set of slip systems motivated by experimental observation. The kinetics of crystal plasticity are modeled using the Orowan equation relating slip rate to dislocation density and the dislocation velocity developed by Austin and McDowell (2011), which naturally accounts for transition from thermally activated to dislocation drag limited regimes. Evolution of dislocation density is specified in terms of local ordinary differential equations reflecting dislocation–dislocation interactions. This paper presents details of the theory and parameterization of the model, followed by discussion of simulations of flyer plate impact experiments. Impact conditions explored within this combined simulation and experimental effort span shock pressures ranging from 1 to 3 GPa for four crystallographic orientations and multiple specimen thicknesses. Simulation results generated using this model are shown to be in strong agreement with velocimetry measurements from the corresponding plate impact experiments. Finally, simulation results are used to motivate conclusions about the nature of dislocation-mediated plasticity in RDX.

36 MATERIALS SCIENCE↗
NASA NTRS1992

A vacuum (10(exp -9) Torr) friction apparatus for determining friction and endurance life of MoSx films

The first part of this paper describes an ultrahigh vacuum friction apparatus (tribometer). The tribometer can be used in a ball-on-disk configuration and is specifically designed to measure the friction and endurance life of solid lubricating films such as MoS(x) in vacuum at a pressure of 10 exp -7 Pa. The sliding mode is typically unidirectional at a constant rotating speed. The second part of this paper presents some representative friction and endurance life data for magnetron sputtered MoS(x) films (110 nm thick) deposited on sputter-cleaned 440 C stainless-steel disk substrates, which were slid against a 6-mm-diameter 440 C stainless-steel bearing ball. All experiments were conducted with loads of 0.49 to 3.6 N (average Hertzian contact pressure, 0.33 to 0.69 GPa), at a constant rotating speed of 120 rpm (sliding velocity ranging from 31 to 107 mm/s due to the range of wear track radii involved in the experiments), in a vacuum of 7 x 10 exp -7 Pa and at room temperature. The results indicate that there are similarities in friction behavior of MoS(x) films overs their life cycles regardless of load applied. The coefficient of friction (mu) decreases as load W increases according to mu = kW exp -1/3. The endurance life E of MoS(x) films decreases as the load W increases according to E = KW exp -1.4 for the load range. The load- (or contract-pressure-) dependent endurance life allows us to reduce the time for wear experiments and to accelerate endurance life testing of MoS(x) films. For the magnetron-sputtered MoS(x) films deposited on 440 C stainless-steel disks: the specific wear rate normalized to the load and the number of revolutions was 3 x 10 exp -8 mm exp 3/N-revolution; the specific wear rate normalized to the load and the total sliding distance was 8 x 10 exp -7 mm exp 3/N-m; and the nondimensional wear coefficient of was approximately 5 x 10 exp -6. The values are almost independent of load in the range 0.49 to 3.6 N (average Hertzian contact pressures of 0.33 to 0.69 GPa).

Miyoshi, Kazuhisa↗