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DOE OSTI2023

Numerical Study of Liquid Piston Compression Using Large-Eddy Simulation and Volume-of-Fluid Approach

Efforts to increase the efficiency of residential and commercial air conditioners and heat pumps have demonstrated that the compressor accounts for most of the system’s electrical energy usage. Therefore, the efficiency of this component should be improved to reduce its energy usage. The US Department of Energy’s Oak Ridge National Laboratory developed a near-isothermal liquid piston compressor (LPC) that uses propylene glycol (PG) to compress CO2. This report presents numerical studies of the LPC in which the compression chamber fills with injected PG from the bottom inlet. Numerical simulations were performed using the large-eddy simulation (LES) with the wall-adapting local eddy-viscosity (WALE) subgrid-scale model coupled with the multiphase volume-of-fluid (VOF) model to simulate the transient interface between gas and liquid and to capture the heat and mass transfer within the compression chamber. In this effort, effects of boundary conditions applied to the LES-VOF calculations (e.g., no wall, an adiabatic wall, and a wall with a heat flux subscribed) to the overall pressure and temperature of CO2 gas as well as the transient evolution of flow and heat transfer evolution within the compression chamber are investigated and discussed. It was found that the LES calculation with no wall have shown no dynamical flow patterns and the volume-averaged temperature of CO2 increased from 305 to 392.7 K, while LES calculations with a constant wall temperature or a wall heat flux had similar increases of CO2 temperatures. Results of LES simulation using a wall heat flux showed different stages in the compression process and revealed dynamical formation and interaction of CO2 gas layers and circulation flow patterns within the chamber that contribute to the overall heat transfer between the solid wall, gas, and liquid surface in the compressor.

Nguyen, Thien D.↗

NASA NTRS1992

Composites of low-density trialuminides: Particulate and long fiber reinforcements

An examination of the ternary L1(sub 2) trialuminides, Al66Ti25Mn9, Al67Ti25Cr8, and Al22Ti8Fe3 in compression, bending, and tension revealed that none of these compounds exhibited a desirable balance of strength, ductility, and oxidation resistance. Subsequently, specific quaternary and quinary compositions were cast, homogenized, and isothermally forged. Both, the monolithic material and its particulate reinforced counterparts were examined in compression, three point bend, and tension as a function of temperature, and at high temperatures as a function of strain rate. An alternate approach that was examined in this program to enhance the low temperature damage tolerance of these materials was to incorporate long refractory metal wires in the matrix. In summary, it appears that of the various matrix compositions examined, ternary Al66Ti25Mn9 exhibits the best balance in strength, ductility, and oxidation resistance. Although the idea of refractory metal wire reinforcement is an attractive one, a successful combination remains to be identified.

Kumar, K. S.↗

DOE OSTI2024

Improving equations of state calibrations in the toroidal DAC—The case study of molybdenum

We report an updated isothermal equation of state (EoS) of molybdenum (Mo) obtained by compression in beveled and toroidal diamond-anvil cells (DACs). For an improved compression environment, we developed a copper (Cu) pressure-transmitting medium (PTM) for the toroidal diamond-anvil cell samples, as it is a soft metal compared to Mo with a well calibrated EoS. A Ne PTM was used for the conventional beveled DAC samples. The unit-cell volumes of Mo were measured to 336(1) GPa in the Cu PTM and 231.2(6) GPa in the Ne PTM at room temperature. We additionally calculated elastic stiffness and compliance constants and evaluated the uniaxial stress of Mo and Cu with pressure. A new EoS for Mo is presented from data collected in all sample environments and compared to our theoretical predictions as well as previous compression studies of Mo. The (200) lattice plane of Mo produced the lowest volumes across the pressure range of this study for all compression environments, suggesting that it is less affected by nonhydrostatic stresses in the DAC compared to the other observed diffraction planes. The presented Mo EoS is compatible with extrapolations of EoS fits of Mo in helium (He) within ~1% at 330 GPa. Results from this work demonstrate that compressing a sample in a softer metal in the toroidal DAC can improve the compression environment and result in measured sample volumes comparable to those collected in noble-gas media at multi-megabar conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1986

Low-frequency waves in a high-beta collisionless plasma Polarization, compressibility and helicity

This paper considers the linear theory of waves near and below the ion cyclotron frequency in an isothermal electron-ion Vlasov plasma which is isotropic, homogeneous and magnetized. Numerical solutions of the full dispersion equation for the magnetosonic/whistler and Alfven/ion cyclotron modes at beta(i) = 1.0 are presented, and the polarizations, compressibilities, helicities, ion Alfven ratios and ion cross-helicities are exhibited and compared. At sufficiently large beta(i) and theta, the angle of propagation with respect to the magnetic field, the real part of the polarization of the Alfven/ion cyclotron wave changes sign, so that, for such parameters, this mode is no longer left-hand polarized. The Alfven/ion cyclotron mode becomes more compressive as the wavenumber increases, whereas the magnetosonic/whistler becomes more compressive with increasing theta.

Gary, S. P.↗

NASA NTRS1991

Low-density, high-strength intermetallic matrix composites by XD (trademark) synthesis

A feasibility study was conducted to evaluate the potential of particulate composites based on low-density, L1(sub 2) trialuminide matrices for high-temperature applications. The compounds evaluated included Al22Fe3Ti8 (as a multiphase matrix), Al67Ti25Cr8, and Al66Ti25Mn9. The reinforcement consisted of TiB2 particulates. The TiB2 composites were processed by ingot and powder metallurgy techniques. Microstructural characterization and mechanical testing were performed in the hot-pressed and hot-isostatic-pressed condition. The casting were sectioned and isothermally forged into pancakes. All the materials were tested in compression as a function of temperature, and at high temperatures as a function of strain rate. The test results are discussed.

Kumar, K. S.↗

DOE OSTI2020

Deformation behavior of annealed Cu64Zr36 metallic glass via molecular dynamics simulations

In the present work, we investigate the isothermal annealing process of Cu 64 Zr 36 metallic glass (MG) by means of molecular dynamics (MD) simulations, and characterize the compression properties under different temperatures and compressive rates. The pair distribution functions, the bond-orientational order, and the cluster-type index method are modeled and analyzed to characterize changes in the structure. Results of the modeling and analysis reveal that the MgZn 2 -type Laves, MgCu 2 -type Laves and five-fold local symmetry structures can be formed during the isothermal holding at 950 K. Study on the compression properties shows that at a fixed strain rate, the yield strength and yield drop all increase with decreasing temperature. At a fixed temperature, however, the increase of the strain rate leads to a noticeable increase in the yield strength at 600 K, but has little effect on yield strength at 10 K. Moreover, the modeling and analysis of the structure at a temperature of 10 K and strain-rate of 5 × 10 7 s -1 demonstrate that the order-disorder transformation initiates the shear band.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Solvent Isotherms and Structural Transitions in Nanoparticle Superlattice Assembly

Here, we introduce a Molecular Theory for Compressible Fluids (MOLT-CF) that enables us to compute free energies and other thermodynamic functions for nanoparticle superlattices with any solvent content, including the dry limit. Quantitative agreement is observed between MOLT-CF and united-atom molecular dynamics simulations performed to assess the reliability and precision of the theory. Among other predictions, MOLT-CF shows that the amount of solvent within the superlattice decreases approximately linearly with its vapor pressure and that in the late stages of drying, solvent-filled voids form at lattice interstitials. Applied to single-component superlattices, MOLT-CF predicts fcc-to-bcc Bain transitions for decreasing vapor pressure and for increasing ligand length, both in agreement with experimental results. We explore the stability of other single-component phases and show that the C14 Frank-Kasper phase, which has been reported in experiments, is not a global free-energy minimum. Implications for precise assembly and prediction of multicomponent nanoparticle systems are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1993

Direct simulation of isothermal-wall supersonic channel flow

The motivation for this work is the fact that in turbulent flows where compressibility effects are important, they are often poorly understood. A few examples of such flows are those associated with astrophysical phenomena and those found in combustion chambers, supersonic diffusers and nozzles, and over high-speed airfoils. For this project, we are primarily interested in compressibility effects near solid surfaces. Our main objective is an improved understanding of the fundamentals of compressible wall-bounded turbulence, which can in turn be used to cast light upon modeling concepts such as the Morkovin hypothesis and the Van Driest transformation. To this end, we have performed a direct numerical simulation (DNS) study of supersonic turbulent flow in a plane channel with constant-temperature walls. All of the relevant spatial and temporal scales are resolved so that no sub grid scale or turbulence model is necessary. The channel geometry was chosen so that finite Mach number effects can be isolated by comparing the present results to well established incompressible channel data. Here the fluid is assumed to be an ideal gas with constant specific heats, constant Prandtl number, and power-law temperature-dependent viscosity. Isothermal-wall boundary conditions are imposed so that a statistically stationary state may be obtained. The flow is driven by a uniform (in space) body force (rather than a mean pressure gradient) to preserve stream wise homogeneity, with the body force defined so that the total mass flux is constant.

Coleman, Gary N.↗

DOE OSTI2025

On the validity and limitations of 1D model for heat and mass transfer performance evaluation in a multilayer binder-free desiccant dehumidifier: isothermal dehumidification with internal cooling

Efficient humidity control is essential for maintaining indoor thermal comfort, yet conventional vapor-compression-based dehumidifiers are energy-intensive. Employing separate sensible and latent cooling through desiccant-coated heat exchangers (DCHEs) combined with evaporative coolers offers energy savings of up to 80 % compared to conventional systems. However, the dehumidification performance of DCHEs remains limited due to the use of polymer binders for coating desiccant materials onto heat exchange surfaces. In our previous study, we developed a multilayer fixed-bed binder-free desiccant dehumidifier (MFBDD) that demonstrated high dehumidification capacity and low pressure drop compared to rotary desiccant wheels. Nevertheless, its potential for further enhancement through internal cooling and the use of step-shaped adsorption isotherms has not been explored. In this study, a physics-based one-dimensional (1D) transient model is developed and validated to capture the coupled heat and mass transfer processes in the MFBDD and extended to simulate internal cooling using a high-capacity composite metal–organic framework, MIL-101/GO-6 (water uptake ≈1.6 g/g within 35–47 % RH). The model enables detailed analysis of local air and bed temperature dynamics and quantifies how internal cooling affects the dehumidification performance under a wide range of operating conditions. Results show that integrating internal cooling and using MIL-101/GO-6 enhance mass adsorbed, moisture removal capacity, and dehumidification effectiveness by 50 %–99 % compared with the M.S. Gel baseline. The study further reveals that achieving near-isothermal operation requires simultaneous enhancement of the convective heat transfer coefficient and heat exchange surface area. In conclusion, this work provides the first detailed physical insight into the interplay between internal cooling and step-shaped isotherms in a binder-free desiccant device and establishes a validated modeling framework for scaling up and system-level performance evaluation of next-generation energy-efficient dehumidification systems.

Heat and mass transfer↗

DOE OSTI2025

Gas and dust dynamics in γ Cephei-type disks

Context. Giant planets are observed orbiting the primary stars of close binary systems. Such planets may have formed in compact circumprimary disks, which once surrounded these stars, under conditions much different than those encountered around single stars. Aims. In order to quantify the effects of the strong gravitational perturbations exerted on circumprimary disk material, the three-dimensional (3D) dynamics of gas and dust in orbit around the primary star of a compact and eccentric binary system was modeled by applying the stellar and orbital parameters of γ Cephei, a well-known system that can be representative of a class of close binaries. Methods. Circumprimary gas was approximated as an Eulerian viscous and compressible fluid and modeled by means of 3D hydrodynamical simulations, assuming locally isothermal conditions in the medium around the primary star. Dust grains were modeled as Lagrangean particles, subjected to gravity and aerodynamic drag forces. Models that include a giant planet were also considered. Results. Models indicate that spiral density waves excited around pericenter passage propagate toward the inner boundary of the disk, through at least a few pressure scale-heights from the mid-plane, inducing radial and vertical mixing in the gas. However, perturbations imparted to gas, both in terms of eccentricity and precession, are far weaker than previously estimated by two-dimensional (2D) simulations. Models predict small eccentricities, ≲0.03, and slow retrograde precession. The addition of a giant planet does not change the low eccentricity state of the disk. The parameters applied to the disk would lead to the formation of a massive planet, many times the mass of Jupiter, in agreement with some observations. Micron to mm-size dust grains are well coupled to the gas, resulting in similar dynamics and statistically similar distributions of orbital elements. The planet only affects the dust distributions locally. In agreement with outcomes of recent 2D models, the lifetime of an isolated circumprimary disk would be brief, ~10 5 years, because of its compact nature, requiring a long-term external supply of mass to allow for the in situ formation of a giant planet.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1973

Thermal fatigue behavior of T-111 and ASTAR 811C in ultrahigh vacuum

The thermal fatigue behavior of the tantalum alloys T-111 (Ta-8W-2Hf) and ASTAR 811C (Ta-8W-1Re-0.7Hf-0.025C) has been evaluated using completely reversed push-pull fatigue tests conducted in ultrahigh vacuum with independently programmed temperature and strain cycles. Test results showed that cycling of the test temperature simultaneously with the mechanical strain in most cases significantly reduced the cycles to failure of both alloys compared to isothermal testing. Notched specimens had reduced lives under isothermal conditions, but the presence of a notch or use of a 1-h holdtime provided only a small further decrease in life for the temperature cycled tests. Compressive stress at the maximum temperature produced longer lives than tensile stress. ASTAR 811C was more fatigue resistant than T-111 isothermally and did not have as great a decrease in life with thermal cycling. Results are analyzed by partition of plastic strains into creep and creep-independent components and considering where each component was active in the hysteresis cycle.

Sheffler, K. D.↗

NASA NTRS1991

Effects of elevated temperature on the viscoplastic modeling of graphite/polymeric composites

To support the development of new materials for the design of next generation supersonic transports, a research program is underway at NASA to assess the long term durability of advanced polymer matrix composites (PMC's). One of main objectives of the program was to explore the effects of elevated temperature (23 to 200 C) on the constitutive model's material parameters. To achieve this goal, test data on the observed nonlinear, stress-strain behavior of IM7/5260 and IM7/8320 composites under tension and compression loading were collected and correlated against temperature. These tests, conducted under isothermal conditions using variable strain rates, included such phenomena as stress relaxation and short term creep. The second major goal was the verification of the model by comparison of analytical predictions and test results for off axis and angle ply laminates. Correlation between test and predicted behavior was performed for specimens of both material systems over a range of temperatures. Results indicated that the model provided reasonable predictions of material behavior in load or strain controlled tests. Periods of loading, unloading, stress relaxation, and creep were accounted for.

Gates, Thomas S.↗

NASA NTRS1989

Equation Of State With Temperature Effects For Solids

Behavior at high temperature predicted from only four parameters. Equations derived to express thermodynamical properties of compressed solids at high temperatures. New equations based on fundamental considerations of thermodynamics, isothermal equation of state, and assumption thermal pressure independent of volume and varies linearly with temperature near and about Debye temperature. Using only four parameters (three are those of isothermal equation of state), new equations describe thermodynamic behavior of material over range of temperatures from approximately Debye temperature to melting point.

Vinet, Pascal↗

NASA NTRS1994

Van Driest transformation and compressible wall-bounded flows

The transformation validity question utilizing resulting data from direct numerical simulations (DNS) of supersonic, isothermal cold wall channel flow was investigated. The DNS results stood for a wide scope of parameter and were suitable for the purpose of examining the generality of Van Driest transformation. The Van Driest law of the wall can be obtained from the inner-layer similarity arguments. It was demonstrated that the Van Driest transformation cannot be incorporated to collapse the sublayer and log-layer velocity profiles simultaneously. Velocity and temperature predictions according to the preceding composite mixing-length model were presented. Despite satisfactory congruity with the DNS data, the model must be perceived as an engineering guide and not as a rigorous analysis.

TRT-THEORETICAL↗

NASA NTRS2000

Adiabatic Compression Sensitivity of Liquid Fuels and Monopropellants

Liquid rocket propellants can be sensitive to rapid compression. Such liquids may undergo decomposition and their handling may be accompanied with risk. Decomposition produces small gas bubbles in the liquid, which upon rapid compression may cause catastrophic explosions. The rapid compression can result from mechanical shocks applied on the tank containing the liquid or from rapid closure of the valves installed on the lines. It is desirable to determine the conditions that may promote explosive reactions. At Air Force Research Laboratory (AFRL), we constructed an apparatus and established a safe procedure for estimating the sensitivity of propellant materials towards mechanical shocks (Adiabatic Compression Tester). A sample is placed on a stainless steel U-tube, held isothermally at a temperature between 20 and 150 C then exposed to an abrupt mechanical shock of nitrogen gas at a pressure between 6.9 and 20.7 MPa (1000 to 3000 psi). The apparatus is computer interfaced and is driven with LABTECH NOTEBOOK-pro (registered) Software. In this presentation, the design of the apparatus is shown, the operating procedure is outlined, and the safety issues are addressed. The results obtained on different energetic materials are presented.

Ismail, Ismail M. K.↗

NASA NTRS1982

High temperature composites for advanced missile and space transportation systems

A study has been conducted to characterize a state-of-the-art graphite/polyimide composite system by determining mechanical and thermophysical properties of selected laminates over a temperature range of -250 F to 600 F. The material studied was Celion 3000/PMR-15. Material property data obtained from testing included tension, compression and shear strengths, and coefficient of thermal expansion. Environmental conditions examined were: as cured/post-cured, isothermal aged at 600 F, thermal cycled from -250 F to 600 F, and moisture conditioned. This study has provided an initial data base on a graphite/polyimide composite system capable of operating in 500/600 F applications.

Mccleskey, S. F.↗

NASA NTRS2000

Structure-Property Relationship in High Tg Thermosetting Polyimides

This viewgraph presentation gives an overview of the structure-property relationship in high glass transition temperatures (T(sub g)) thermosetting polyimides. The objectives of this work are to replace MDA in PMR-15 with 2,2-substituted benzidine and to evaluate the thermo-oxidative stability and mechanical properties of DMBZ-15 against PMR-15. Details are given on the T(sub g) of polyimide resins, the x-ray crystal structure of 2,2-Bis(trifluoro)benzidine (BFBZ), the isothermal aging of polyimide resins at 288 C under 1 atm of circulating air, the compressive strength of polyimide composites, and a gas evaluation profile of DMBZ-15 polyimide resins.

Chuang, Kathy C.↗

NASA NTRS1986

Hydrostatic compression of Fe(1-x)O wuestite

Hydrostatic compression measurements on Fe(0.95)O wuestite up to 12 GPa yield a room temperature value for the isothermal bulk modulus of K(ot) = 157 (+ or - 10) GPa at zero pressure. This result is in accord with previous hydrostatic and nonhydrostatic measurements of K(ot) for wuestites of composition: 0.89 = Fe/O 0.95. Dynamic measurements of the bulk modulus by ultrasonic, shock-wave and neutron-scattering experiments tend to yield a larger value: K(ot) approximately 180 GPa. The discrepancy between static and dynamic values cannot be explained by the variation of K(ot) with composition, as has been proposed. This conclusion is based on high-precision compression data and on theoretical models of the effects of defects on elastic constants. Barring serious errors in the published measurements, the available data suggest that wuestite exhibits a volume relaxation under pressure.

Jeanloz, R.↗