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NASA NTRSDate not supplied

Exploring Cryogenic Propellant Behavior in Low-Gravity Environments, Insights from the Saturn AS-203 Vent Experiments and CFD Analysis

In the 1960s, NASA embarked on a series of groundbreaking flight tests on the Saturn AS-203, aiming to understand the complex dynamics of propellants in the distinctive low-gravity lunar environment. These tests centered on venting experiments, subjecting cryogenic liquid hydrogen to conditions beneath its saturation pressure while accelerating the vehicle to manage the propellant's positioning. During these experiments, NASA meticulously scrutinized the propellant tank using a suite of instruments, including temperature and pressure sensors, as well as a camera placed internal to the liquid hydrogen tank. The outcomes provided anecdotal evidence revealing the phenomenon of boiling along the tank's walls and the intriguing formation of liquid globules and droplets in the ullage during the venting process. Notably, the substantial drop in liquid temperature during these tests suggests adiabatic cooling as liquid hydrogen evaporates. This evaporation leads to a cooling of the remaining hydrogen due to the heat it releases. This paper presents the outcomes of our initial analysis, wherein CFD models were used to simulate the observed boiling phenomena and the bulk movement of the liquid hydrogen propellant, both qualitatively and quantitatively. The implications of these findings may extend to mission and vehicle designers, providing invaluable insights for crafting more efficient and effective in-space propulsion systems utilizing cryogenic propellant including impacts to vehicle control systems. Understanding propellant behavior under these conditions may better inform GNC teams, ensuring more stable vehicle operations when utilizing cryogenic propellants. This includes essential considerations for cryogenic propellant transfer and storage systems, integral to NASA's forthcoming Artemis missions. While we recognize the challenges tied to CFD models, this study represents a step forward, highlighting current progress and signaling the potential for refining our predictive understanding in the future.

Computational Fluid Dynamics↗

NASA NTRSDate not supplied

Exploring Cryogenic Propellant Behavior in Low-Gravity Environments, Insights from the Saturn AS-203 Vent Experiments and CFD Analysis

Computational Fluid Dynamics↗

DOE OSTI2024

Polymer Macrocycles: A novel topology to control dynamics of rubbery materials (Final Report)

One of the current challenges in polymer physics and engineering is to understand the behavior of circular macromolecules. Though such molecules have been made by dilute solution ring closure methods in the past, such procedures have been limited to relatively small, unentangled rings as well as to small sample quantities. Initial studies were also hampered by issues surrounding purity of the rings, though this problem has been somewhat overcome by the use of liquid chromatography at critical conditions (LCCC) methods that separate rings and linear chains. Furthermore, in spite of the continued progress a full understanding of ring dynamics remains elusive. The present work has addressed multiple aspects of the behavior of ring molecules by using a novel synthetic route: reversible radical recombination redox polymerization (R3P) to produce poly(3,6-dioxa-1,8-octanedithiol) (PolyDODT) molecules. The synthesis conditions were chosen to produce linear (LDODT), cyclic (RDODT) and linear-cyclic mixtures (LRDODT) in order to investigate dilute solution and rheological responses of the materials. Importantly, the R3P synthesis makes larger quantities and higher molecular weights than do the dilute solution ring closure methods and also has the potential to be scaled to industrial quantities, thus becoming commercializable. We emphasize two important outcomes of the work. The first is that the rheological investigation shows that very large molecular weight the PolyDODT rings permitted the investigation of ring dynamics from glassy towards terminal flow for molecular sizes corresponding to approximately 300 entanglements of the linear counterpart. At the same time, these very large sized rings could be diluted in a solvent in order to reduce the molecular entanglement density to less than unity. The results demonstrate that ring viscosity follows a Rouse-like linear dependence on molecular weight or entanglement number to approximately 15 entanglements. This range of "Rouse-like" response is greater than what was achieved in all prior works where synthesis conditions have limited the molecular sizes achievable. After the entanglement number $Z_w$ increases beyond approximately 15, we find that the viscosity-molecular weight scaling undergoes a rapid change from the Rouse-like $η\sim{Z}^1_w$ to a very strong power-law scaling that is approximately $η\sim{Z}^{5.8}_w$. This aspect of the work strongly suggests that prior investigations on highly pure rings have invariably been performed on unentangled systems simply because ring molecules have very high entanglement thresholds. The results are further supported by plateau modulus measurements that show that in the "Rouse-like" viscosity regime, for the RDODT samples there is a corresponding lack of a rubbery entanglement plateau and once entanglement coupling is seen, the rubbery plateau also appears in the dynamic modulus data. Furthermore, upon appropriate scaling, we show that the unentangled polyDODT rings (i.e., the diluted high molecular weight rings) show virtually identical dynamics (upon appropriate scaling to account for the chain dilutions) to the dynamics of similarly unentangled LCCC fractionated polystyrene rings.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Ground state energy and magnetization curve of a frustrated magnetic system from real-time evolution on a digital quantum processor

Models of interacting many-body quantum systems that may realize new exotic phases of matter, notably quantum spin liquids, are challenging to study using even state-of-the-art classical methods such as tensor network simulations. Quantum computing provides a promising route for overcoming these difficulties to find ground states, dynamics, and more. In this paper, we argue that recently developed hybrid quantum-classical algorithms based on real-time evolution are promising methods for solving a particularly important model in the search for spin liquids, the antiferromagnetic Heisenberg model on the two-dimensional kagome lattice. We show how to construct efficient quantum circuits to implement time evolution for the model and to evaluate key observables on the quantum computer, and we argue that the method has favorable scaling with increasing system size. We then restrict to a 12-spin star plaquette from the kagome lattice and a related 8-spin system, and we give an empirical demonstration on these small systems that the hybrid algorithms can efficiently find the ground state energy and the magnetization curve. For these demonstrations, we use four levels of approximation: exact state vectors, exact state vectors with statistical noise from sampling, noisy classical emulators, and (for the 8-spin system only) real quantum hardware, specifically the Quantinuum H1-1 processor; for the noisy simulations and hardware demonstration, we also employ error mitigation strategies based on the symmetries of the Hamiltonian. Our results strongly suggest that these hybrid algorithms present a promising direction for studying quantum spin liquids and more generally for resolving important unsolved problems in condensed matter theory and beyond.

97 MATHEMATICS AND COMPUTING↗

NASA NTRSDate not supplied

Modeling Self-Pressurization and Spray Bar Pressure Control of A Cryogenic Storage Tank in Normal Gravity

This paper presents computational fluid dynamics (CFD) models for simulating self-pressurization and spray-bar pressure control processes in a large-scale liquid hydrogen storage tank under normal gravity conditions. For self-pressurization, the model employs the kinetics-based Schrage equation alongside the volume-of-fluid (VOF) method to account for interfacial mass transfer. The CFD predictions of pressure and temperature are compared with experimental data from the Multipurpose Hydrogen Test Bed (MHTB) experiment, and the predicted interfacial mass transfer rates are also presented. A CFD model simulating pressure control using a spray bar has also been developed. An Eulerian-Lagrangian approach models the interactions between discrete droplets and the continuous ullage (vapor) phase. The spray model is coupled with the VOF method by tracking droplets in the ullage and removing them when they reach the liquid interface. The T-sat model calculates droplet-ullage heat and mass transfer, wherein droplets warm up to the saturation temperature corresponding to the ullage vapor pressure before evaporating while remaining at the saturation temperature. The evolution of tank pressure, vapor temperature, and liquid temperature predicted by the CFD model is validated against data from the MHTB spray-bar mixing experiment. Overall, the CFD models agree with experimental data, demonstrating their capability to simulate self-pressurization and pressure control processes in large-scale cryogenic storage tanks. These models can be valuable tools for designing and optimizing cryogenic fluid management systems in future applications.

Self-Pressurization↗

DOE OSTI2023

Real-time latent heat emission during dynamic-compression freezing of water

Abstract Dynamic compression studies have been used to study the nucleation kinetics of water to ice VII for decades. Diagnostics such as photon Doppler velocimetry, transmission loss, and imaging have been used to measure pressure/density, and phase fraction, while temperature has remained the difficult thermodynamic property to quantify. In this work, we measured pressure/density and implemented a diagnostic to measure the temperature. In doing so the temperature shows quasi-isentropically compressed liquid water forms ice at pressures below the previously defined metastable limit, and the liquid phase is not hypercoooled as previously thought above that limit. Instead, the latent heat raises the temperature to the liquid-ice-VII melt line, where it remains with increasing pressure. We propose a hypothesis to corroborate these results with previous work on dynamic compression freezing. These results provide constraints for nucleation models, and suggest this technique be used to investigate phase transitions in other materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

Experimental and Computational Study of Weld Drop-Through Hydraulic Effects in Multi-Layer Concentric Pipes Servicing Cryogenic Liquid Hydrogen

The Cryogenic Moderator System (CMS) at the Oak Ridge National Laboratory (ORNL)-Spallation Neutron Source (SNS) supplies liquid hydrogen, through vacuum insulated transfer lines to the moderators. The welding process used to make the transfer lines produces weld drop-through, which can constrict the flow of hydrogen and/or cause thermal bridges between adjacent layers. To ensure proper operation of the CMS it is therefore necessary to conduct a flow test to verify the pressure drop caused by the welds. Measurements in as-built piping sections intended to provide liquid hydrogen service to the SNS-CMS system were performed to test the effect of weld penetrations into the fluid flow area focusing on pressure drop effects. The reference test sections were designed using prototypical piping dimensions, materials and expected penetration welds. A numerical study using Computational Fluid Dynamics (CFD) tools in the transfer lines provided a conversion factor from the pressure drop measured in the lines with water to the expected pressure drop using liquid cryogenic hydrogen. The results show evidence of a maximum pressure drop modification in water of 78 KPa in the tested parts, which scales to liquid hydrogen as PHydrogen = 5.2 KPa. The maximum measured equivalent blockage area percentage was found in the as-built TDM transfer line spool 2 with a value of 31%. The measured values obtained in the as-built transfer lines provided accurate values to estimate the expected total pressure drop in the CMS system providing operational limits for the current recirculatory capacity. The effect of the weld drop-through in hydrogen evacuation capacity scenarios was better evaluated as a result of this study.

Dominguez-Ontiveros, Elvis [ORNL] (ORCID:000000018↗

NASA NTRS1981

Measurement of forces due to liquid motion in a propellant tank

This paper presents the results of a study to develop an analytical model capable of predicting the forces acting on a tank caused by large-amplitude propellant motion. This effort contributed to an analysis of the influence of propellant dynamics on separation of the External Tank from the space shuttle orbiter. This paper is concerned with an experimental investigation that aided in development and verification of the analytical model. A scaling approach was developed that allowed the liquid motion to be simulated in subscale tanks. Liquid reorientation forces were measured using two test systems. One operated in the low-gravity environment produced in a drop tower and the second operated aboard the KC-135 'zero-g' test aircraft. The manner of liquid motion, influence of various factors, and the measured forces are discussed.

Tegart, J. R.↗

DOE OSTI2024

Understanding aerosol–cloud interactions using a single-column model for a cold-air outbreak case during the ACTIVATE campaign

Marine boundary layer clouds play a critical role in Earth's energy balance. Their microphysical and radiative properties are highly impacted by ambient aerosols and dynamic forcings. In this study, we evaluate the representation of these clouds and related aerosol–cloud interaction processes in the single-column version of the E3SM climate model (SCM) against field measurements collected during the NASA ACTIVATE campaign over the western North Atlantic, as well as intercompare results with high-resolution process level models. We show that E3SM SCM reproduces the macrophysical properties of post-frontal boundary layer clouds in a cold-air outbreak (CAO) case well. However, it generates fewer but larger cloud droplets compared to aircraft measurements. Further sensitivity tests show that the underestimation of both aerosol number concentration and vertical velocity variance contributes to this bias. Aerosol–cloud interactions are examined by perturbing prescribed aerosol properties in E3SM SCM with fixed dynamics. Higher aerosol number concentration or hygroscopicity leads to more numerous but smaller cloud droplets, resulting in a stronger cooling via shortwave cloud forcing. This apparent Twomey effect is consistent with prior climate model studies. The cloud liquid water path shows a weakly positive relation with cloud droplet number concentration due to precipitation suppression. This weak aerosol effect on cloud macrophysics may be attributed to the dominant impact of strong dynamical forcing associated with the CAO. Our findings indicate that the SCM framework is a key tool to bridge the gap between climate models, process level models, and field observations to facilitate process level understanding.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

On the liquid–liquid phase transition of dense hydrogen

Until recently the consensus theory/computation interpretation of the challenging liquid liquid phase transition (LLPT) of high-pressure hydrogen was first order. Cheng et al. developed a machine-learnt potential (MLP) that, in larger molecular dynamics (MD) simulations, gives a continuous transition instead. Here, we show that the MLP does not reproduce our still larger MD density-functional theory (MD-DFT) calculations as it should. Since the MLP is not a faithful surrogate for the MD-DFT, the Ref. 6 prediction of a supercritical atomic liquid is unfounded.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Post-Marcus Theory and Simulation of Interfacial Charge Transfer Dynamics in Organic Semiconducting Materials (Final Report)

The research program developed, validated and applies predictive computational protocols for calculating charge transfer (CT) rates in complex molecular systems, including molecular dyads and triads in liquid solution and solid-state organic semiconducting (OSC) materials. We have established a transformative computational scheme that goes beyond widely used simplifications, to achieve realistic descriptions of CT processes. The approach properly addresses the contribution of molecular environment at ambient conditions to CT processes. Our approach achieves unique insight on investigated CT processes in relevant experimental efforts. The collaborative team included three principal investigators (PIs), with complimentary expertise in classical molecular dynamics simulations and data science (Cheung), state-of-the-art electronic structure calculations (Dunietz), and cutting-edge theory and simulation techniques for modeling energy, charge and coherence transfer dynamics in molecular systems (Geva).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1988

Use of pure nickel and LiOH for thermal energy storage

The solid to liquid phase transformation of LiOH has been proposed as an ideal candidate thermal energy storage media for a Rankine Cycle powered electrical generation unit envisioned in Space Station based solar dynamic systems. Due to the corrosive nature of molten hydroxides, long term containment of LiOH is of concern. Pure nickel is thought to be a suitably resistant material, and a program has been instituted to measure the effects of prolonged exposure of liquid and gaseous LiOH on the mechanical properties of pure nickel alloys. Results to date indicate that negligible weight and thickness changes occurred in Ni alloys exposed to LiOH for as long as 2500 hr at 775 K, and essentially no difference in 77-900 K tensile properties could be detected between LiOH exposed and vacuum annealed Ni specimens. Although there was little sign of outward damage, microstructural examination revealed that all hydroxide contaminated tensile test specimens had surface connected intergranular cracks along the gage lengths. Two other potential problems, which have strong implications with respect to a LiOH/Ni energy storage system, were also noted during the corrosion experiments. In particular stress corrosion cracking of weld joints in pressurized vessel and permeation of hydrogen through nickel were observed.

Whittenberger, J. D.↗

DOE OSTI2026

From molecular to macroscopic: predicting liquid–liquid phase equilibria and small-angle scattering of mixtures of organic liquids from atomistic simulation using Kirkwood–Buff theory

Macroscopic phase equilibria between solutions define the functionality of many biological and industrial processes, yet they are challenging to predict due to the inherent complexity of liquids containing large molecules. This work introduces an approach for the purely predictive calculation of such phase equilibria in temperature-composition space from molecular dynamics (MD) simulations at one temperature in the single-phase region. We use an approach developed previously to obtain the entropic and enthalpic contributions to the free energy of mixing from the atomic-scale information given by MD simulations via Kirkwood–Buff theory. This allows us to accurately estimate the free energy of mixing as a function of temperature, and thus obtain liquid–liquid phase equilibria, including liquid–liquid critical points, associated binodal and spinodal lines, and composition fluctuations across a region of temperature and composition. Results for binary malonamide–alkane systems are validated by comparison to a direct experimental probe of the fluctuations: the small angle X-ray scattering intensity near zero wavenumber. The MDKB → Phase method demonstrated here provides a significant improvement in predicting liquid–liquid equilibria and free energy as a function of temperature for our systems of interest compared to conventional thermodynamic models. The accurate performance of this purely predictive approach lies in its preservation of atomistic details when determining thermodynamic properties. Furthermore, its inherent extensibility to multi-component systems will likely make the MDKB → Phase approach a valuable general tool for connecting molecular interactions to macroscopic phase equilibria and for the computational screening of materials for targeted thermodynamic behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Experimental Demonstration of the Thin-Film Liquid-Metal Jet as a Charge Stripper

For high-power heavy ion accelerators, the development of a suitable charge stripper, which can handle intense beams, is essential. This Letter describes the first experimental demonstration of a heavy ion liquid lithium charge stripper. A 10–20 μm thick liquid lithium jet flowing at >50 m/s was formed and confirmed stable when bombarded by various heavy ion beams, while increasing the charge state of the incoming beams to the desired charge state range. Finally, this demonstration proved the existing power limitation with the conventional strippers can be overcome by the liquid-metal stripper, opening completely new possibilities in high-power accelerator development.

43 PARTICLE ACCELERATORS↗

NASA NTRS1988

The use of multigrid techniques in the solution of the Elrod algorithm for a dynamically loaded journal bearing

A numerical solution to a theoretical model of vapor cavitation in a dynamically loaded journal bearing is developed, utilizing a multigrid iterative technique. The code is compared with a presently existing direct solution in terms of computational time and accuracy. The model is based on the Elrod algorithm, a control volume approach to the Reynolds equation which mimics the Jakobssen-Floberg and Olsson cavitation theory. Besides accounting for a moving cavitation boundary and conservation of mass at the boundary, it also conserves mass within the cavitated region via liquid striations. The mixed nature of the equations (elliptic in the full film zone and nonelliptic in the cavitated zone) coupled with the dynamic aspects of the problem create interesting difficulties for the present solution approach. Emphasis is placed on the methods found to eliminate solution instabilities. Excellent results are obtained for both accuracy and reduction of computational time.

Woods, Claudia M.↗

DOE OSTI2024

Normal mode description of phases of matter: Application to heat capacity

Understanding thermodynamics in liquids at the atomic level is challenging because of strong atomic interactions and lack of spatial symmetry. Recent prior theoretical works have focused on describing heat capacity of liquids in terms of phonon-like excitations but often rely on fitting factors and assumptions. In this work, we propose characterizing various phases in terms of instantaneous normal modes (INMs) of structural snapshots from molecular dynamics simulations of single-element systems over wide ranges of temperature and pressure. We use the INMs to build a mode-level microscopic description of heat capacity and demonstrate that heat capacity of liquids can be described by a combination of both solidlike and gaslike degrees of freedom, leading to a more unified framework to fundamentally describe heat capacity of all three phases of matter: solid, liquid, and gas. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1999

The Micromechanics of the Moving Contact Line

A transient moving contact line is investigated experimentally. The dynamic interface shape between 20 and 800 microns from the contact line is compared with theory. A novel experiment is devised, in which the contact line is set into motion by electrically altering the solid-liquid surface tension gamma(sub SL). The contact line motion simulates that of spontaneous wetting along a vertical plate with a maximum capillary number Ca approx. = 4 x 10(exp -2). The images of the dynamic meniscus are analyzed as a funtion of Ca. For comparison, the steady-state hydrodynamic equation based on the creeping flow model in a wedge geometry and the three-region uniform perturbation expansion of Cox (1986) is adopted. The interface shape is well depicted by the uniform solutions for Ca <= 10(exp -3). However, for Ca > 10(exp -3), the uniform solution over-predicts the viscous bending. This over-prediction can be accounted for by modifying the slip coefficient within the intermediate solution. With this correction, the measured interface shape is seen to match the theoretical prediction for all capillary numbers. The amount of slip needed to fit the measurements does not scale with the capillary number.

Lichter, Seth↗

NASA NTRS1978

Evaluation of shuttle turbopump bearings

Because the high pressure turbopumps used on the space shuttle main engine (SSME) are high speed machines and rotor dynamics analysis of these units is very complicated, it was considered necessary to verify calculated turbomachinery shaft bearing loads by analysis of ball bearing load tracks. This report presents the methods used and the results of load track analysis on one set of bearings removed from a high pressure liquid oxygen turbopump which had been subjected to SSME static firing tests. This type of analysis was found useful in determining bearing operating conditions and for verifying rotor dynamics computer models.

Dufrane, K. F.↗