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Results for “thermodynamics of computing”

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 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
NASA NTRS1986

An investigation of the energy balance of solar active regions using the ACRIM irradiance data

The detection of a significant correlation between the solar irradiance, corrected for flux deficit due to sunspots, and both the 205 nm flux and a photometric facular index were examined. A detailed analysis supports facular emission as the more likely source of correlation with the corrected radiance, rather then the error in sunspot correction. A computer program which simulates two dimensional convection in a compressible, stratified medium was investigated. Subroutines to calculate ionization and other thermodynamic variables were also completed.

Petro, L. D.↗
NASA NTRS1988

Directional solidification with heat losses

The upward directional solidification of a dilute binary alloy in a tall, thin, two-dimensional slot is considered. Heat losses from the sidewalls produce curved isotherms, interface deformations, and melt convection. An asymptotic approach is used which relates the small heat loss to the thinness of the solidification cell, and solutions are obtained for the resulting melt convection, interface deflection, and the distribution of heat and solute. The model is compared to the numerical results of Chang and Brown (1983) which exclude the effects of solute buoyancy and thermodynamic equilibrium at the interface. The radial segregation at the interface (consistent with both interface shapes and temperature fields) is computed, and it is found that the radial segregation is independent of interfacial shapes; the radial segregation cannot be calculated from only a knowledge of the interface shape.

Brattkus, K.↗
NASA NTRSDate not supplied

Liquefaction of Cryogenic Fluids for Production and Storage of Commodities on Extra-Terrestrial Surfaces

The Cryogenic Fluid In-situ Liquefaction for Landers (CryoFILL) activity has been investigating concepts for the liquefaction of cryogenic fluids produced on the surface of the Moon and Mars. CryoFILL consists of four activities: liquid nitrogen liquefaction testing that was completed in 2019, liquid oxygen liquefaction testing planned to begin in early 2022, fiber-optic sensor temperature measurement system development, and lightweight vacuum jacketed systems designed for the atmosphere of Mars. Additional activities include the development and validation of numerical modeling systems at three stages: thermodynamic models of the liquefaction process for basic energy/mass estimates, nodal models to predict liquefaction tank system level performance, and computational fluid dynamics to assess fluid phenomena occurring within the tank, specifically condensation and stratification within the ullage. These developments form a combined liquefaction and storage solution to support Lunar and Martian exploration. Key testing results from liquid nitrogen testing as well as plans for liquid oxygen testing will be discussed including key sensitivities from analytical evaluation of completed test results. Progress on the development and improvements on fiber optic sensor testing and developments will also be provided. Finally, work on the progress of the lightweight vacuum jacketed systems being co-developed by NASA and industry will be summarized.

Liquefaction↗
DOE OSTI2022

Niobium in the clean limit: An intrinsic type-I superconductor

Niobium is one of the most researched superconductors, both theoretically and experimentally. It is enormously significant in all branches of superconducting applications, from powerful magnets to quantum computing. It is therefore imperative to understand its fundamental properties in great detail. In this work, we use the results of recent microscopic calculations of anisotropic electronic, phonon, and superconducting properties, and apply a thermodynamic criterion for the type of superconductivity, more accurate and straightforward than a conventional Ginzburg-Landau parameter κ-based delineation, to show that pure niobium is a type-I superconductor in the clean limit. However, disorder (impurities, defects, strain, stress) pushes it to become a type-II superconductor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Machine Learning Thermodynamics And Kinetics of Defects For Accelerated Materials Discovery

Atomistic defects play a pivotal role in functional and structural materials’ performance across a myriad of technology applications. Quantitative prediction of the thermodynamics and kinetics of defect formation and migration, respectively, typically requires accurate but expensive first-principles approaches, such as density functional theory (DFT). Their computational expense limits the throughput needed to perform high-throughput materials discovery/screening exercises or to perform materials modeling tasks relying on extensive sampling techniques. Therefore, in this Sandia National Laboratories Laboratory Directed Research and Development (LDRD) project (Project #229366), we developed a variety of machine learning techniques, trained on density functional theory calculations, to accelerate the discovery and modeling of materials in which vacancy and interstitial defects primarily dictate material performance. These include applications such as metal oxides for water-splitting or mixed ionic-electronic conduction, metal hydrides for hydrogen storage, and transition metal dichalcogenides for electronics, and the approaches developed herein can further be applied to many other domains that similarly depend on materials’ thermodynamic and kinetic defect properties for their desired functionality.

36 MATERIALS SCIENCE↗
NASA NTRS1999

Development of a Computational Chemical Vapor Deposition Model: Applications to Indium Nitride and Dicyanovinylaniline

A computational chemical vapor deposition (CVD) model is presented, that couples chemical reaction mechanisms with fluid dynamic simulations for vapor deposition experiments. The chemical properties of the systems under investigation are evaluated using quantum, molecular and statistical mechanics models. The fluid dynamic computations are performed using the CFD-ACE program, which can simulate multispecies transport, heat and mass transfer, gas phase chemistry, chemistry of adsorbed species, pulsed reactant flow and variable gravity conditions. Two experimental setups are being studied, in order to fabricate films of: (a) indium nitride (InN) from the gas or surface phase reaction of trimethylindium and ammonia; and (b) 4-(1,1)dicyanovinyl-dimethylaminoaniline (DCVA) by vapor deposition. Modeling of these setups requires knowledge of three groups of properties: thermodynamic properties (heat capacity), transport properties (diffusion, viscosity, and thermal conductivity), and kinetic properties (rate constants for all possible elementary chemical reactions). These properties are evaluated using computational methods whenever experimental data is not available for the species or for the elementary reactions. The chemical vapor deposition model is applied to InN and DCVA. Several possible InN mechanisms are proposed and analyzed. The CVD model simulations of InN show that the deposition rate of InN is more efficient when pulsing chemistry is used under conditions of high pressure and microgravity. An analysis of the chemical properties of DCVA show that DCVA dimers may form under certain conditions of physical vapor transport. CVD simulations of the DCVA system suggest that deposition of the DCVA dimer may play a small role in the film and crystal growth processes.

Cardelino, Carlos↗
DOE OSTI2022

Materials Genomics Search for Possible Helium‐Absorbing Nano‐Phases in Fusion Structural Materials

Abstract Civilian fusion demands structural materials that can withstand the harsh environments imposed inside fusion plasma reactors. The structural materials often transmute under 14.1 MeV fast neutrons, producing helium (He), which embrittles the grain boundary (GB) network. Here, it is shown that neutron‐friendly and mechanically strong nano‐phases with atomic‐scale free volume can have low He‐embedding energy and >10 at.% He‐absorbing capacity, and can be especially advantageous for soaking up He on top of resisting radiation damage and creep, provided they have thermodynamic compatibility with the matrix phase, satisfactory equilibrium wetting angle, as well as a high enough melting point. The preliminary experimental demonstration proves that is a good ab initio predictor of He shielding potency in nano‐heterophase materials, and thus, is used as a key feature for computational screening. In this context, a list of viable compounds expected to be good He‐absorbing nano‐phases is presented, taking into account , the neutron absorption and activation cross‐sections, the elastic moduli, melting temperature, the thermodynamic compatibility, and the equilbrium wetting angle of the nano‐phases with the Fe matrix as an example.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Metal Hydroxide and Oxyhydroxide Gas Database

In a high temperature combustion situation such as a gas turbine or rocket engine, combustion products include water vapor. This water vapor reacts with oxides in the hot-gas-path to form volatile hydroxides and oxyhydroxides. The oxides may be structural oxide components or protective oxides on alloys or non-oxide ceramics. In either case, this enhanced volatilization leads to degradation of components. Reliable thermochemical data for many metal hydroxides and oxyhydroxides has not been available. We review a database put together at NASA over many years based on experimental and ab initio computations for thermochemical data of Al, Si, Ti, Cr, Mn, Y, Zr, La, Ta, Gd, and Yb hydroxides and oxyhydroxides. Experimental methods for measuring thermodynamic quantities of metal hydroxides and oxyhydroxides are limited since the required high temperatures and high pressures preclude many conventional methods. Nonetheless, transpiration has proven a valuable tool in our laboratories for the Si-O-H, Cr-O-H, and Ti-O-H systems. Data are analyzed with second and third law methods. These data can be leveraged with quantum chemistry to provide reliable free energy functions for the third law calculation and comparison to the derived enthalpies of formation. Both wave function and DFT methods can be utilized for deriving the thermodynamic functions for the various metal hydroxides and oxyhydroxides. We have found that, in general, reasonable molecular geometries and spectroscopic data can be derived with a relatively low level of theory, i.e. DFT with the B3LYP functional. Accurate calculations of the enthalpy of formation require higher levels of theory, such as the Coupled Cluster, Singles, Doubles, and perturbative Triples CCSD(T) approach with complete basis sets (CBS). Also, corrections for hindered rotations and anharmonicity are necessary. For some symmetries, the anharmonic correction has proven to be a challenge and we have found that this is only treated properly by certain codes. The database lists the fHo(298), So(298), and Cp in the form Cp = A + BT + CT2 + D/T + E/T2, where A, B, C, D, and E are the fitting constants. Thus, it can be easily used in any of the common computational thermochemistry codes. To date, the database contains 51 gaseous species of the formula MOx(OH)y.

Metal Hydroxides↗
NASA NTRS1999

Thermodynamic Data to 20,000 K For Monatomic Gases

This report contains standard-state thermodynamic functions for 50 gaseous atomic elements plus deuterium and electron gas, 51 singly ionized positive ions, and 36 singly ionized negative ions. The data were generated by the NASA Lewis computer program PAC97, a modified version of PAC91 reported in McBride and Gordon. This report is being published primarily to document part of the data currently being used in several NASA Lewis computer programs. The data are presented in tabular and graphical format and are also represented in the form of least-squares coefficients. The tables give the following data as functions of temperature : heat capacity, enthalpy, entropy Gibbs energy, enthalpy of formation, and equilibrium constant. A brief discussion and a comparison of calculated results are given for several models for calculating ideal thermodynamic data for monatomic gases.

Gordon, Sanford↗
NASA NTRS2010

A Mass Computation Model for Lightweight Brayton Cycle Regenerator Heat Exchangers

Based on a theoretical analysis of convective heat transfer across large internal surface areas, this paper discusses the design implications for generating lightweight gas-gas heat exchanger designs by packaging such areas into compact three-dimensional shapes. Allowances are made for hot and cold inlet and outlet headers for assembly of completed regenerator (or recuperator) heat exchanger units into closed cycle gas turbine flow ducting. Surface area and resulting volume and mass requirements are computed for a range of heat exchanger effectiveness values and internal heat transfer coefficients. Benefit cost curves show the effect of increasing heat exchanger effectiveness on Brayton cycle thermodynamic efficiency on the plus side, while also illustrating the cost in heat exchanger required surface area, volume, and mass requirements as effectiveness is increased. The equations derived for counterflow and crossflow configurations show that as effectiveness values approach unity, or 100 percent, the required surface area, and hence heat exchanger volume and mass tend toward infinity, since the implication is that heat is transferred at a zero temperature difference. To verify the dimensional accuracy of the regenerator mass computational procedure, calculation of a regenerator specific mass, that is, heat exchanger weight per unit working fluid mass flow, is performed in both English and SI units. Identical numerical values for the specific mass parameter, whether expressed in lb/(lb/sec) or kg/(kg/sec), show the dimensional consistency of overall results.

Juhasz, Albert J.↗
NASA NTRS2010

A Mass Computation Model for Lightweight Brayton Cycle Regenerator Heat Exchangers

Based on a theoretical analysis of convective heat transfer across large internal surface areas, this paper discusses the design implications for generating lightweight gas-gas heat exchanger designs by packaging such areas into compact three-dimensional shapes. Allowances are made for hot and cold inlet and outlet headers for assembly of completed regenerator (or recuperator) heat exchanger units into closed cycle gas turbine flow ducting. Surface area and resulting volume and mass requirements are computed for a range of heat exchanger effectiveness values and internal heat transfer coefficients. Benefit cost curves show the effect of increasing heat exchanger effectiveness on Brayton cycle thermodynamic efficiency on the plus side, while also illustrating the cost in heat exchanger required surface area, volume, and mass requirements as effectiveness is increased. The equations derived for counterflow and crossflow configurations show that as effectiveness values approach unity, or 100 percent, the required surface area, and hence heat exchanger volume and mass tend toward infinity, since the implication is that heat is transferred at a zero temperature difference. To verify the dimensional accuracy of the regenerator mass computational procedure, calculation of a regenerator specific mass, that is, heat exchanger weight per unit working fluid mass flow, is performed in both English and SI units. Identical numerical values for the specific mass parameter, whether expressed in lb/(lb/sec) or kg/ (kg/sec), show the dimensional consistency of overall results.

Juhasz, Albert J.↗
DOE OSTI2024

A reactive electrochemomechanical theory for growth and remodeling of polyelectrolyte hydrogels and application to dynamic polymerization of $\text{DNA}$ hydrogels

Here this study develops a framework for growth and remodeling of active polyelectrolyte hydrogels that accounts for effects of compositional changes on the mechanical response. By developing a reactive electrochemomechanical theory, thermodynamical constraints upon reactive and remodeling processes are elucidated within a general framework that allows any number of chemical reactions to evolve the response of the gel and transfer mass and charge between constituents. Fully coupled, nonlinear constitutive relations are adopted for molar fluxes, allowing exploration of effects including cross-diffusion, electrophoresis, and electro-osmosis. A robust finite element implementation is developed in the open source FEBio software (febio.org) by exploiting an equivalence between electrochemomechanics and mixture theory. The implementation is verified against analytical solutions for free swelling, and a proper reduction to a prior chemomechanical theory is demonstrated for neutral gels swollen only by a solvent with no solutes. The theory and implementation are then applied to model the tunable large swelling achieved through dynamic polymerization of DNA crosslinkers seen in our recently developed experimental hydrogel system (Cangialosi et al., 2017). A novel constitutive model for reaction-driven evolution of the locking stretch λ L in a non-Gaussian mechanical free energy was developed, where the increasing concentration of DNA crosslinkers makes further swelling energetically favorable. With a single free parameter, excellent agreement was found between measured and predicted equilibrium swelling ratios. This study demonstrated the ability to extend the electrochemomechanical framework to include chemical reactions and composition-aware constitutive models, and showed that development of reactive models allows simulation of complex dynamic polymerization phenomena not treated before. The theoretical frame here can be further expanded in scope to incorporate additional non-ideal and nonlinear phenomena.

42 ENGINEERING↗
NASA NTRS2013

Modeling Commercial Turbofan Engine Icing Risk With Ice Crystal Ingestion

The occurrence of ice accretion within commercial high bypass aircraft turbine engines has been reported under certain atmospheric conditions. Engine anomalies have taken place at high altitudes that have been attributed to ice crystal ingestion, partially melting, and ice accretion on the compression system components. The result was degraded engine performance, and one or more of the following: loss of thrust control (roll back), compressor surge or stall, and flameout of the combustor. As ice crystals are ingested into the fan and low pressure compression system, the increase in air temperature causes a portion of the ice crystals to melt. It is hypothesized that this allows the ice-water mixture to cover the metal surfaces of the compressor stationary components which leads to ice accretion through evaporative cooling. Ice accretion causes a blockage which subsequently results in the deterioration in performance of the compressor and engine. The focus of this research is to apply an engine icing computational tool to simulate the flow through a turbofan engine and assess the risk of ice accretion. The tool is comprised of an engine system thermodynamic cycle code, a compressor flow analysis code, and an ice particle melt code that has the capability of determining the rate of sublimation, melting, and evaporation through the compressor flow path, without modeling the actual ice accretion. A commercial turbofan engine which has previously experienced icing events during operation in a high altitude ice crystal environment has been tested in the Propulsion Systems Laboratory (PSL) altitude test facility at NASA Glenn Research Center. The PSL has the capability to produce a continuous ice cloud which are ingested by the engine during operation over a range of altitude conditions. The PSL test results confirmed that there was ice accretion in the engine due to ice crystal ingestion, at the same simulated altitude operating conditions as experienced previously in flight. The computational tool was utilized to help guide a portion of the PSL testing, and was used to predict ice accretion could also occur at significantly lower altitudes. The predictions were qualitatively verified by subsequent testing of the engine in the PSL. The PSL test has helped to calibrate the engine icing computational tool to assess the risk of ice accretion. The results from the computer simulation identified prevalent trends in wet bulb temperature, ice particle melt ratio, and engine inlet temperature as a function of altitude for predicting engine icing risk due to ice crystal ingestion.

Jorgenson, Philip C. E.↗
NASA NTRS2014

Modeling of Commercial Turbofan Engine With Ice Crystal Ingestion: Follow-On

The occurrence of ice accretion within commercial high bypass aircraft turbine engines has been reported under certain atmospheric conditions. Engine anomalies have taken place at high altitudes that have been attributed to ice crystal ingestion, partially melting, and ice accretion on the compression system components. The result was degraded engine performance, and one or more of the following: loss of thrust control (roll back), compressor surge or stall, and flameout of the combustor. As ice crystals are ingested into the fan and low pressure compression system, the increase in air temperature causes a portion of the ice crystals to melt. It is hypothesized that this allows the ice-water mixture to cover the metal surfaces of the compressor stationary components which leads to ice accretion through evaporative cooling. Ice accretion causes a blockage which subsequently results in the deterioration in performance of the compressor and engine. The focus of this research is to apply an engine icing computational tool to simulate the flow through a turbofan engine and assess the risk of ice accretion. The tool is comprised of an engine system thermodynamic cycle code, a compressor flow analysis code, and an ice particle melt code that has the capability of determining the rate of sublimation, melting, and evaporation through the compressor flow path, without modeling the actual ice accretion. A commercial turbofan engine which has previously experienced icing events during operation in a high altitude ice crystal environment has been tested in the Propulsion Systems Laboratory (PSL) altitude test facility at NASA Glenn Research Center. The PSL has the capability to produce a continuous ice cloud which is ingested by the engine during operation over a range of altitude conditions. The PSL test results confirmed that there was ice accretion in the engine due to ice crystal ingestion, at the same simulated altitude operating conditions as experienced previously in flight. The computational tool was utilized to help guide a portion of the PSL testing, and was used to predict ice accretion could also occur at significantly lower altitudes. The predictions were qualitatively verified by subsequent testing of the engine in the PSL. In a previous study, analysis of select PSL test data points helped to calibrate the engine icing computational tool to assess the risk of ice accretion. This current study is a continuation of that data analysis effort. The study focused on tracking the variations in wet bulb temperature and ice particle melt ratio through the engine core flow path. The results from this study have identified trends, while also identifying gaps in understanding as to how the local wet bulb temperature and melt ratio affects the risk of ice accretion and subsequent engine behavior.

Jorgenson, Philip C. E.↗
NASA NTRS2014

Modeling of Commercial Turbofan Engine with Ice Crystal Ingestion; Follow-On

The occurrence of ice accretion within commercial high bypass aircraft turbine engines has been reported under certain atmospheric conditions. Engine anomalies have taken place at high altitudes that have been attributed to ice crystal ingestion, partially melting, and ice accretion on the compression system components. The result was degraded engine performance, and one or more of the following: loss of thrust control (roll back), compressor surge or stall, and flameout of the combustor. As ice crystals are ingested into the fan and low pressure compression system, the increase in air temperature causes a portion of the ice crystals to melt. It is hypothesized that this allows the ice-water mixture to cover the metal surfaces of the compressor stationary components which leads to ice accretion through evaporative cooling. Ice accretion causes a blockage which subsequently results in the deterioration in performance of the compressor and engine. The focus of this research is to apply an engine icing computational tool to simulate the flow through a turbofan engine and assess the risk of ice accretion. The tool is comprised of an engine system thermodynamic cycle code, a compressor flow analysis code, and an ice particle melt code that has the capability of determining the rate of sublimation, melting, and evaporation through the compressor flow path, without modeling the actual ice accretion. A commercial turbofan engine which has previously experienced icing events during operation in a high altitude ice crystal environment has been tested in the Propulsion Systems Laboratory (PSL) altitude test facility at NASA Glenn Research Center. The PSL has the capability to produce a continuous ice cloud which is ingested by the engine during operation over a range of altitude conditions. The PSL test results confirmed that there was ice accretion in the engine due to ice crystal ingestion, at the same simulated altitude operating conditions as experienced previously in flight. The computational tool was utilized to help guide a portion of the PSL testing, and was used to predict ice accretion could also occur at significantly lower altitudes. The predictions were qualitatively verified by subsequent testing of the engine in the PSL. In a previous study, analysis of select PSL test data points helped to calibrate the engine icing computational tool to assess the risk of ice accretion. This current study is a continuation of that data analysis effort. The study focused on tracking the variations in wet bulb temperature and ice particle melt ratio through the engine core flow path. The results from this study have identified trends, while also identifying gaps in understanding as to how the local wet bulb temperature and melt ratio affects the risk of ice accretion and subsequent engine behavior.

Jorgenson, Philip C. E.↗
DOE OSTI2025

Reliable p K a Prediction through Efficient Incorporation of Anharmonicity within the Nuclear–Electronic Orbital Framework

Accurate pK a prediction is critical for understanding chemical reactivity and molecular properties across a wide range of applications. Computational approaches usually invoke a harmonic treatment of the vibrational modes for zero-point energies, as well as thermal and entropic contributions. Herein, we present a general protocol for relative pK a prediction that incorporates the significant anharmonic effects using nuclear–electronic orbital (NEO) theory. This protocol is validated against experimental data for a range of molecules in acetonitrile, including protonated nitrogen bases, nitrophenols, anilines, and diamines, as well as cobalt electrocatalysts. For simple acids, the NEO approach offers only a slight improvement over conventional density functional theory with the standard harmonic vibrational treatment, whereas for hydrogen-bonded acids, the NEO approach offers more significantly improved performance at a comparable computational cost. This accessible methodology provides a practical route for accurate pKa prediction in challenging systems and is extendable to related thermodynamic properties such as hydricities and proton-coupled redox potentials.

Density functional theory↗
DOE OSTI2026

Molecular insights into CO 2 -to-bicarbonate transformation in functionalized anion exchange ionomers for electrochemical separations

Bipolar membrane (BPM) electrochemical processes are a promising platform for carbon dioxide (CO 2 ) separations, but the molecular level thermodynamic and kinetic understanding of CO 2 -to-bicarbonate (HCO 3 − ) transformation remain poorly understood. This study employs a multiscale computational approach to systematically explore the adsorption and reactive transformation of CO 2 in five anion exchange ionomer systems. Classical molecular dynamics (MD) simulation results demonstrate that polymers with imidazolium groups significantly reduce CO 2 diffusion and enhance (OH − )–CO 2 interactions due to stronger electrostatic and π-interactions. Compared to the commonly used quaternary ammonium ionomers, imidazolium-functionalized ionomers show improved CO 2 proximity and interaction strength. Ab initio MD and density functional theory (DFT) calculations reveal that the benzyl-substituted imidazolium (IM-Ben) substantially reduces the energy barrier for HCO 3 − formation (∼72 meV lower) compared to the alkyl-substituted IM-nBu, while also mitigating imidazolium deprotonation under moderate hydration conditions. Transition state analysis shows IM-Ben forms more extensive hydrogen-bonding networks, which stabilize the transition state structure and contribute to a lower energy barrier for bicarbonate formation. These findings highlight the advantage of the adjacent benzyl moiety in enabling efficient CO 2 -to-bicarbonate transformation via hydrated hydroxide ion counterions, offering mechanistic insights and clear molecular design principles for optimizing anion exchange ionomers at bipolar membrane interfaces for electrochemical CO 2 separation applications.

Bipolar membranes, Reactive transformation of CO2,↗