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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

The Relationship Between Catalyst and Solvent in Hydrogenation via Condensed Phase Heterogeneous Catalysis

To understand a system is to understand its components and their sum. Cascading interactions between catalyst, solvent, and reagent create a complex web of influences when heterogeneous catalysis meets the condensed phase. Due to the importance of heterogeneous catalysis in chemical manufacturing, and the present and growing potential of condensed phase chemistries, the understanding of these interactions is of paramount importance. To develop condensed phase heterogeneous catalysis, the field needs to develop understanding of the role of solvent in heterogeneous catalytic hydrogenation. While no small feat, fields such as biofuel and petroleum refining have established certain applicable generalities that can bridge the knowledge gap in emerging technologies such as integrated carbon capture and conversion to materials (IC 3 M). In this review, we thoughtfully probe the current paradigm of condensed phase catalysis by challenging the idea that catalyst and solvent are independent reaction design choices. Challenges such as lack of experimental stability studies and poor resolution on our conceptualization of the condensed phase environment are discussed. Parameters such as viscosity and the dielectric constant, and their role on reaction activity and stability are explored. Knowledge gained from established biomass and petroleum processes is discussed and used to anticipate behavior in novel processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Understanding Adsorption and Reactions at Aqueous Oxide Interfaces with Neural Network Potential Molecular Dynamics

Chemical processes at metal oxide−water interfaces are of central importance in geochemistry, biology, and energy technologies. A better understanding of these processes would allow us to make a significant step toward optimizing and controlling them, which could in turn lead to broader impacts. Computational modeling is indispensable to accomplishing this task because complexity and disorder often make it difficult to extract atomistic information from experiments. Balancing computational cost and accuracy, simulation schemes based on efficient machine learning representations of the potential energy surface (PES) predicted by ab initio calculations have become increasingly popular over the past decade. In particular, several studies have demonstrated the ability of machine learning models to accurately reproduce the complex ab initio PESs of aqueous oxide interfaces, allowing simulations of systems and processes that are not accessible with ab initio methods. In this Account, we review our recent efforts to understand adsorption processes and reactions at aqueous oxide interfaces using deep potential molecular dynamics (DPMD), a simulation scheme employing deep neural networks (DNNs), which has proven to be quite successful in accurately describing many different systems in the condensed phase. After summarizing the DPMD methodology, we first review our work on the acid−base chemistry of oxide surfaces in contact with water, a fundamental characteristic that controls proton transfer and surface charge at the interface. We focus on the aqueous interface of rutile IrO 2 , an oxide material thus far considered the best catalyst for the oxygen evolution reaction (OER). We show that this interface is characterized by a large fraction of dissociated water and a strong Brønsted acidity of the surface sites, in good agreement with the experimentally measured value of the point of zero proton charge. In our second example, we investigate how the adsorption of organic species from ambient air or water affects the structure and wettability of the aqueous interfaces of TiO 2 , a prototypical photocatalytic material. This is a question that is relevant to understanding the UV-induced hydrophilicity of TiO 2 surfaces, a property at the basis of self-cleaning windows and related applications. Specifically focusing on formic and acetic acids, the two most common atmospheric organic acids, our simulations reveal that these acids control the wettability of TiO 2 largely through acid−base chemistry at the interface rather than chemisorption on the oxide surface, a finding that could help improve the design of self-cleaning surfaces and photocatalytic devices. Finally, we review our recent study of methanol at TiO 2 −water interfaces, a system whose interest is largely motivated by the role of methanol in enhancing photocatalytic hydrogen evolution on TiO 2 . Our simulations provide mechanistic insights into the coupled roles of the organic adsorbate and water at the TiO 2 interface, with implications for how methanol enhances the activity of H 2 evolution.

adsorption↗
DOE OSTI2024

Lagrangian formulation of nuclear–electronic orbital Ehrenfest dynamics with real-time TDDFT for extended periodic systems

Here, we present a Lagrangian-based implementation of Ehrenfest dynamics with nuclear–electronic orbital (NEO) theory and real-time time-dependent density functional theory for extended periodic systems. In addition to a quantum dynamical treatment of electrons and selected protons, this approach allows for the classical movement of all other nuclei to be taken into account in simulations of condensed matter systems. Furthermore, we introduce a Lagrangian formulation for the traveling proton basis approach and propose new schemes to enhance its application for extended periodic systems. Validation and proof-of-principle applications are performed on electronically excited proton transfer in the o-hydroxybenzaldehyde molecule with explicit solvating water molecules. These simulations demonstrate the importance of solvation dynamics and a quantum treatment of transferring protons. This work broadens the applicability of the NEO Ehrenfest dynamics approach for studying complex heterogeneous systems in the condensed phase.

Calculus of variations↗
NASA NTRS2018

Two-Phase Flow System Design Status of the Flow Boiling and Condensation Experiment

The Flow Boiling and Condensation Experiment (FBCE) is a flight experiment that is designed to operate in the Fluids Integrated Rack (FIR) on the International Space Station (ISS). The goal of the FBCE is to obtain heat transfer data, as well as general flow data, for two-phase flow systems in microgravity. This will help in the design of thermal management systems that are able to utilize latent heat transfer more efficiently.

deFiebre, Jesse↗
NASA NTRS1971

Vacuum distillation: vapor filtered-catalytic oxidation water reclamation system utilizing radioisotopes

The development of a functional model water reclamation system is discussed. The system produces potable water by distillation from the urine and respiration-perspiration condensate at the normal rate generated by four men. Basic processes employed are vacuum distillation, vapor filtration, vapor phase catalytic oxidation, and condensation. The system is designed to use four 75-watt isotope heaters for distillation thermal input, and one 45-watt isotope for the catalytic oxidation unit. The system is capable of collecting and storing urine, and provides for stabilizing the urine by chemical pretreatment. The functional model system is designed for operation in a weightless condition with liquid-vapor phase separators for the evaporator still, and centrifugal separators for urine collection and vapor condensation. The system provides for storing and dispensing reclaimed potable water. The system operates in a batch mode for 40 days, with urine residues accumulating in the evaporator. The evaporator still and residue are removed to storage and replaced with a fresh still for the next 40-day period.

Honegger, R. J.↗
NASA NTRS1991

Definition of two-phase flow behaviors for spacecraft design

Two-phase flow, thermal management systems are currently being considered as an alternative to conventional, single phase systems for future space missions because of their potential to reduce overall system mass, size, and pumping power requirements. Knowledge of flow regime transitions, heat transfer characteristics, and pressure drop correlations is necessary to design and develop two-phase systems. A boiling and condensing experiment was built in which R-12 was used as the working fluid. A two-phase pump was used to circulate a freon mixture and allow separate measurements of the vapor and liquid flow streams. The experimental package was flown five times aboard the NASA KC-135 aircraft which simulates zero-g conditions by its parabolic flight trajectory. Test conditions included stratified and annual flow regimes in 1-g which became bubbly, slug, or annular flow regimes on 0-g. A portion of this work is the analysis of adiabatic flow regimes. The superficial velocities of liquid and vapor have been obtained from the measured flow rates and are presented along with the observed flow regimes.

Reinarts, Thomas R.↗
DOE OSTI2025

Inferring the Isotropic-Nematic Phase Transition with Generative Machine Learning

Generative machine learning models are capable of learning the phase behavior in condensed matter systems such as the Ising model. We utilize a score-based modeling procedure called thermodynamic maps to describe the isotropic-nematic phase transition in a melt of Gay-Berne ellipsoids. When trained on samples from a single temperature on either side of the phase transition, this generative machine learning approach infers effectively the nematic order parameter at intermediate temperatures. Furthermore, these results demonstrate score-based models’ ability to learn the physics of a nontrivial liquid crystal phase transition.

Critical exponents↗
NASA NTRS2020

An evolutionary system of mineralogy. Part II: Interstellar and solar nebula primary condensation mineralogy (>4.565 Ga)

The evolutionary system of mineralogy relies on varied physical and chemical attributes, including trace elements, isotopes, solid and fluid inclusions, and other information-rich characteristics, to understand processes of mineral formation and to place natural condensed phases in the deep-time context of planetary evolution. Part I of this system reviewed the earliest refractory phases that condense at T > 1000 K within the turbulent expanding and cooling atmospheres of highly evolved stars. Part II considers the subsequent formation of primary crystalline and amorphous phases by condensation in three distinct mineral-forming environments, each of which increased mineralogical diversity and distribution prior to the accretion of planetesimals >4.5 billion years ago. (1) Interstellar molecular solids: Varied crystalline and amorphous molecular solids containing primarily H, C, O, and N are observed to condense in cold, dense molecular clouds in the interstellar medium (10 < T < 20 K; P < 10−13 atm). With the possible exception of some nanoscale organic condensates preserved in carbonaceous meteorites, the existence of these phases is documented primarily by telescopic observations of absorption and emission spectra of interstellar molecules in radio, microwave, or infrared wavelengths. (2) Nebular and circumstellar ice: Evidence from infrared observations and laboratory experiments suggest that cubic H2O (“cubic ice”) condenses as thin crystalline mantles on oxide and silicate dust grains in cool, distant nebular and circumstellar regions where T ~100 K. (3) Primary condensed phases of the inner solar nebula: The earliest phase of nebular mineralogy saw the formation of primary refractory minerals that solidified through high-temperature condensation (1100 < T < 1800 K; 10−6 < P < 10−2 atm) in the solar nebula more than 4.565 billion years ago. These earliest mineral phases originating in our solar system formed prior to the accretion of planetesimals and are preserved in calcium-aluminum-rich inclusions, ultra-refractory inclusions, and amoeboid olivine aggregates.

Shaunna M. Morrison↗
DOE OSTI2024

A Solar Fuels Nexus: Molecules and Materials for Light-Driven Catalysis

The American Chemical Society (ACS) selects two groups of graduate students each year to plan and host a one-day symposium at each national meeting (both fall and spring).This year our Graduate Student Symposium Planning Committee (GSSPC), composed of seven students from four universities, proposal entitled “A Solar Fuels Nexus: Molecules and Materials for Light-Driven Catalysis” was selected for the “Crossroads in Chemistry” ACS Meeting that will take place March 23-26, 2023 in Indianapolis, IN. All members of our GSSPC are affiliated with the DOE Fuels from Sunlight Energy Innovation Hub, with two from the Liquid Sunlight Alliance (LiSA) and five from the Center for Hybrid Approaches in Solar Energy to Liquid Fuels (CHASE). Here we request funds to support this symposium. This symposium will highlight research progress and perspectives in the solar fuels generation field and seeks to advance the four priority research objectives (PROs) established by the Department of Energy’s Office of Basic Energy Sciences (DOE-BES) Roundtable Report that are also central to many research goals within LiSA and CHASE. The symposium will consist of research presentations from 10 invited senior researcher speakers on topics such as molecular catalyst design, computational modeling of electron transfer systems, microenvironmental effects on CO2 reduction and H2O oxidation catalysis, and intelligent design of semiconductor interfaces with ample time for discussions. These research topics fit very well with the Solar Photochemistry supported research areas of “light-driven electron and energy transfer in condensed phase and interfacial molecular systems,” “electrocatalysis and photocatalysis of solar fuels reactions,” and “semiconductor photoelectrochemistry.” More broadly, this symposium seeks to advance the DOE-BES’s mission to: “support fundamental research to understand, predict, and ultimately control matter and energy at the level of electrons, atoms, and molecules” by providing a diverse atmosphere where such research will be disseminated, discussed, and debated. There will be a strong focus on Diversity, Equity, and Inclusivity (DEI) in our symposium. Of our 10 speakers, 7 will be from underrepresented demographics in STEM, including 5 who identify as women. Furthermore, we have representatives from academia accompanied by one national lab scientist and one officer from the Office of Fossil Energy and Carbon Management at the DOE. All speakers will be holding a short DEI moment ahead of their talks. In order to support the career development of attending early career scientists, we will also be hosting a luncheon specifically for graduate students and postdocs to provide them opportunities to network with the distinguished speakers and other attendees. DOE funds for this symposium will be used to support the attendance and participation of 15 graduate students from US institutions by defraying travel and registration costs. These funds will promote engagement and conversation between early career scientists in the solar fuels field, while disseminating solar fuels research funded by and relevant to the DOE.

30 DIRECT ENERGY CONVERSION↗
NASA NTRS1992

Two-phase/two-phase heat exchanger analysis

A capillary pumped loop (CPL) system with a condenser linked to a double two-phase heat exchanger is analyzed numerically to simulate the performance of the system from different starting conditions to a steady state condition based on a simplified model. Results of the investigation are compared with those of similar apparatus available in the Space Station applications of the CPL system with a double two-phase heat exchanger.

Kim, Rhyn H.↗
NASA NTRSDate not supplied

Flow Boiling and Condensation Experiment: Flow Boiling in a Rectangular Channel with Subcooled Inlet Conditions in Microgravity

Two-phase thermal management subsystems that take advantage of both the sensible and latent heat of a working fluid can potentially yield significant enhancements in overall performance by adopting heat transfer processes that are based on phase transition like boiling and condensation. Performance of terrestrial two-phase flow systems may be predictable because the hydrodynamic and body forces are understood, however, in microgravity, which is predominant during planetary space travel, forces that are masked by the strong body force on Earth (gravitational or buoyancy force) reappear with different magnitude and influence. The need arose for a facility that provides for two-phase flow with phase transition testing in microgravity. The Flow Boiling and Condensation Experiment (FBCE) is a facility that was launched to the International Space Station in August of 2021 and is in operation since February of 2022. This facility enables investigators to perform two-phase flow and phase transition research in flow boiling and condensation. Along with the test module that is experiment specific, the FBCE system consists of the fluid, avionics, and software subsystems. Currently two test modules, namely, the Flow Boiling Module (FBM) and the Condensation Module for Heat Transfer (CM-HT) are available. A third module, the Transfer Line test Module (TL) is being developed. The fluid subsystem conditions and delivers the fluid at the desired thermodynamic state to the test module. It consists of two fluid modules and a heater module that are connected by flex hoses for fluid circulation and by data and electrical cables for control and data acquisition. Two avionics modules acquire pressure and temperature data from various sensors in the flow loop. For FBM, a high-speed camera is available to acquire images of the boiling process. Experiments are operated autonomously by software and are based on an Experiment Parameters Master Table (EPMT) that is uploaded to ISS and is executed by the FBCE flight software. This presentation briefly introduces the objectives of FBCE and provides a system description of the experiment onboard of the ISS/Fluid Integrated Rack (FIR). Results of the test campaign carried out using the FBM are presented. Specifically, microgravity flow boiling of n-perfluorohexane (test fluid) is discussed with subcooled inlet conditions in a single-side-heated rectangular channel of dimensions 114.6-mm heated length, 2.5-mm heated width, and 5.0-mm height. Key operating parameters investigated are mass velocity (199.90 – 3200.13 kg/m2s), inlet subcooling (0.10 – 45.76°C), and inlet pressure (113.30 – 164.29 kPa). Image sequences acquired via high-speed-video are shown to elucidate the interfacial flow physics. The effects of various parameters on flow boiling heat transfer in microgravity, from the onset of boiling to the critical heat flux are discussed. Heat transfer results are presented in terms of flow boiling curves, streamwise profiles of wall temperature and heat transfer coefficient, and parametric trends of local and averaged heat transfer coefficient, and the critical heat flux.

Two-phase flow and phase transition↗
NASA NTRSDate not supplied

Flow Boiling & Condensation Experiment (FBCE): Flow Boiling in Earth Gravity and Onboard the International Space Station

Two phase thermal management systems that capitalize on both latent and sensible heats of the working fluid can yield orders of magnitude enhancements in flow boiling and condensation heat transfer coefficients and reduce size and weight of future space systems. Because the understanding of microgravity influences on two-phase flow and heat transfer is quite limited, there is presently an urgent need for a new experimental microgravity facility to enable investigators to perform long-duration flow boiling and condensation experiments in pursuit of reliable databases. This presentation will discuss results from the Flow Boiling and Condensation Experiment (FBCE), a collaborative effort between Purdue University and NASA Glenn Research Center. Experiments have been performed using the final system with the Flow Boiling Module (FBM) in vertical orientation in Earth gravity (Mission Sequence Tests, MST) and in microgravity onboard the International Space Station (ISS). High-speed-video flow visualization, heat transfer, and critical heat flux (CHF) results from the MST are presented for both subcooled liquid and saturated liquid-vapor inlet conditions. CHF predictions made using the Interfacial Lift-off Model are compared with a consolidated database made by compiling FBM datasets obtained in prior years for different orientations in Earth gravity and on parabolic flights. New explicit correlations for CHF and subcooled flow boiling heat transfer coefficient are developed and shown to be excellent in their predictive accuracies against consolidated experimental databases. Computations are performed for flows in microgravity and horizontal flows in Earth gravity, the results of which show a good predictive accuracy for both void fraction and wall temperature. Finally, similar preliminary results from the recent ISS experiments are presented.

Issam Mudawar↗
NASA NTRS2001

Mid- and far-infrared spectroscopic studies of the influence of temperature, ultraviolet photolysis and ion irradiation on cosmic-type ices

Infrared (IR) studies of laboratory ices can provide information on the evolution of cosmic-type ices as a function of different simulated space environments involving thermal, ultraviolet (UV), or ion processing. Laboratory radiation experiments can lead to the formation of complex organic molecules. However, because of our lack of knowledge about UV photon and ion fluxes, and exposure lifetimes, it is not certain how well our simulations represent space conditions. Appropriate laboratory experiments are also limited by the absence of knowledge about the composition, density, and temperature of ices in different regions of space. Our current understanding of expected doses due to UV photons and cosmic rays is summarized here, along with an inventory of condensed-phase molecules identified on outer solar system surfaces, comets and interstellar grains. Far-IR spectra of thermally cycled H2O are discussed since these results reflect the dramatic difference between the amorphous and crystalline phases of H2O ice, the most dominant condensed-phase molecule in cosmic ices. A comparison of mid-IR spectra of products in proton-irradiated and UV-photolyzed ices shows that few differences are observed for these two forms of processing for the simple binary mixtures studied to date. IR identification of radiation products and experiments to determine production rates of new molecules in ices during processing are discussed. A new technique for measuring intrinsic IR band strengths of several unstable molecules is presented. An example of our laboratory results applied to Europa observations is included.

Spectrophotometry, Infrared/methods↗
NASA NTRS2009

Solar Wind Ablation of Terrestrial Planet Atmospheres

Internal plasma sources usually arise in planetary magnetospheres as a product of stellar ablation processes. With the ignition of a new star and the onset of its ultraviolet and stellar wind emissions, much of the volatiles in the stellar system undergo a phase transition from gas to plasma. Condensation and accretion into a disk is replaced by radiation and stellar wind ablation of volatile materials from the system- Planets or smaller bodies that harbor intrinsic magnetic fields develop an apparent shield against direct stellar wind impact, but UV radiation still ionizes their gas phases, and the resulting internal plasmas serve to conduct currents to and from the central body along reconnected magnetic field linkages. Photoionization and thermalization of electrons warms the ionospheric topside, enhancing Jeans' escape of super-thermal particles, with ambipolar diffusion and acceleration. Moreover, observations and simulations of auroral processes at Earth indicate that solar wind energy dissipation is concentrated by the geomagnetic field by a factor of 10-100, enhancing heavy species plasma and gas escape from gravity, and providing more current carrying capacity. Thus internal plasmas enable coupling with the plasma, neutral gas and by extension, the entire body. The stellar wind is locally loaded and slowed to develop the required power. The internal source plasma is accelerated and heated, inflating the magnetosphere as it seeks escape, and is ultimately blown away in the stellar wind. Bodies with little sensible atmosphere may still produce an exosphere of sputtered matter when exposed to direct solar wind impact. Bodies with a magnetosphere and internal sources of plasma interact more strongly with the stellar wind owing to the magnetic linkage between the two created by reconnection.

Moore, Thomas Earle↗
NASA NTRS1988

Reduced gravity and ground testing of a two-phase thermal management system for large spacecraft

Experiments were performed aboard the NASA-JSC KC-135 aircraft to study the effect of reduced gravity on two-phase (liquid/vapor) flow and condensation. A prototype two-phase thermal management system for a large spacecraft was tested. Both visual observation and photography of the flow regimes were made. Ground test simulations of the KC-135 flight tests were conducted for comparison purposes. Two-phase pressure drops were predictable by the Heat Transfer Research Institute (HTRI) method, or the Friedel correlation.

Hill, D. G.↗
NASA NTRSDate not supplied

Flow Boiling and Condensation Experiment (FBCE): From Initial Concept to Full Implementation on the International Space Station

Two phase thermal management systems that capitalize on both latent and sensible heats of the working fluid can yield orders of magnitude enhancements in flow boiling and condensation heat transfer coefficients and reduce size and weight of future space systems. Because the understanding of microgravity influences on two-phase flow and heat transfer is quite limited, there is presently an urgent need for a new experimental microgravity facility to enable investigators to perform long-duration flow boiling and condensation experiments in pursuit of reliable databases. This presentation will discuss evolution of the Flow Boiling and Condensation Experiment (FBCE), a collaborative effort between Purdue University and NASA Glenn Research Center, from initial concept with clearly defined objectives to full implementation on the International Space Station (ISS). It will be shown how this facility will serve as a primary platform for obtaining two-phase flow and heat transfer data in microgravity. By comparing the microgravity data against those obtained in Earth gravity, it will be possible to ascertain the influence of body force on two-phase transport phenomena in pursuit of mechanistic models as well as correlations, and to help determine the minimum flow criteria to ensure gravity independent flow boiling and condensation.

Flow boiling↗
NASA NTRS1988

A new linearized theory of laminar film condensation of two phase annular flow in a capillary pumped loop

Future large space based facilities, such as Space Station, will require energy management systems capable of transporting tens of kilowatts of heat over a hundred meters or more. This represents better than an order of magnitude improvement over current technology. Two-phase thermal systems are currently being developed to meet this challenge. Condensation heat transfer plays a very important role in this system. The present study attempts an analytic solution to the set of linearized partial differential equations. The axial velocity and temperature functions were found to be Bessel functions which have oscillatory behavior. This result agrees qualitatively with the experimental evidence from tests at both NASA Goddard Space Flight Center and elsewhere.

Hsu, Y. K.↗