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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

Computerized reduction of elementary reaction sets for combustion modeling

If the entire set of elementary reactions is to be solved in the modeling of chemistry in computational fluid dynamics, a set of stiff ordinary differential equations must be integrated. Some of the reactions take place at very high rates, requiring short time steps, while others take place more slowly and make little progress in the short time step integration. The goal is to develop a procedure to automatically obtain sets of finite rate equations, consistent with a partial equilibrium assumptions, from an elementary set appropriate to local conditions. The possibility of computerized reaction reduction was demonstrated. However, the ability to use the reduced reaction set depends on the ability of the CFD approach in incorporate partial equilibrium calculations into the computer code. Therefore, the results should be tested on a code with partial equilibrium capability.

Wikstrom, Carl V.↗
NASA NTRS1993

Computational reacting gas dynamics

In the study of high speed flows at high altitudes, such as that encountered by re-entry spacecrafts, the interaction of chemical reactions and other non-equilibrium processes in the flow field with the gas dynamics is crucial. Generally speaking, problems of this level of complexity must resort to numerical methods for solutions, using sophisticated computational fluid dynamics (CFD) codes. The difficulties introduced by reacting gas dynamics can be classified into three distinct headings: (1) the usually inadequate knowledge of the reaction rate coefficients in the non-equilibrium reaction system; (2) the vastly larger number of unknowns involved in the computation and the expected stiffness of the equations; and (3) the interpretation of the detailed reacting CFD numerical results. The research performed accepts the premise that reacting flows of practical interest in the future will in general be too complex or 'untractable' for traditional analytical developments. The power of modern computers must be exploited. However, instead of focusing solely on the construction of numerical solutions of full-model equations, attention is also directed to the 'derivation' of the simplified model from the given full-model. In other words, the present research aims to utilize computations to do tasks which have traditionally been done by skilled theoreticians: to reduce an originally complex full-model system into an approximate but otherwise equivalent simplified model system. The tacit assumption is that once the appropriate simplified model is derived, the interpretation of the detailed numerical reacting CFD numerical results will become much easier. The approach of the research is called computational singular perturbation (CSP).

Lam, S. H.↗
NASA NTRS1990

DNA dynamics in aqueous solution: opening the double helix

The opening of a DNA base pair is a simple reaction that is a prerequisite for replication, transcription, and other vital biological functions. Understanding the molecular mechanisms of biological reactions is crucial for predicting and, ultimately, controlling them. Realistic computer simulations of the reactions can provide the needed understanding. To model even the simplest reaction in aqueous solution requires hundreds of hours of supercomputing time. We have used molecular dynamics techniques to simulate fraying of the ends of a six base pair double strand of DNA, [TCGCGA]2, where the four bases of DNA are denoted by T (thymine), C (cytosine), G (guanine), and A (adenine), and to estimate the free energy barrier to this process. The calculations, in which the DNA was surrounded by 2,594 water molecules, required 50 hours of CRAY-2 CPU time for every simulated 100 picoseconds. A free energy barrier to fraying, which is mainly characterized by the movement of adenine away from thymine into aqueous environment, was estimated to be 4 kcal/mol. Another fraying pathway, which leads to stacking between terminal adenine and thymine, was also observed. These detailed pictures of the motions and energetics of DNA base pair opening in water are a first step toward understanding how DNA will interact with any molecule.

NASA Discipline Number 52-20↗
NASA NTRSDate not supplied

REACTER: A Versatile Tool for Large-Scale Reactive Molecular Dynamics

Accurately describing reactive events over long length and time scales remains a grand challenge of computational materials science. REACTER is a general protocol for modeling chemical reactions using classical force fields, and is implemented in the popular molecular dynamics software LAMMPS. REACTER has a growing user base and has been used as a model-building tool for a variety of materials, including thermoplastics, thermosets, glassy materials and composites. The method has also been applied to accelerated modeling of reversible chemical reactions, such as the formation of electrochemical components for batteries. Recently, the REACTER protocol has received some major upgrades to enhance its ability to predict when reactions occur and to make it easier to use. Force field parameters can now be automatically assigned to newly created bonds, angles and other interactions. Advanced reaction constraints have also been added, including an Arrhenius constraint to enforce an effective activation energy, a root-mean-square-deviation option for complex geometrical constraints, and a constraint based on the total potential energy of the atoms involved in a reactive site. This potential energy constraint allows for the accurate reproduction of DFT-based tight-binding (DFTB3) predicted bond dissociation curves for mechanically induced bond breaking.

polymer simulations, molecular dynamics↗
NASA NTRS2011

Propulsive Reaction Control System Model

This software models a propulsive reaction control system (RCS) for guidance, navigation, and control simulation purposes. The model includes the drive electronics, the electromechanical valve dynamics, the combustion dynamics, and thrust. This innovation follows the Mars Science Laboratory entry reaction control system design, and has been created to meet the Mars Science Laboratory (MSL) entry, descent, and landing simulation needs. It has been built to be plug-and-play on multiple MSL testbeds [analysis, Monte Carlo, flight software development, hardware-in-the-loop, and ATLO (assembly, test and launch operations) testbeds]. This RCS model is a C language program. It contains two main functions: the RCS electronics model function that models the RCS FPGA (field-programmable-gate-array) processing and commanding of the RCS valve, and the RCS dynamic model function that models the valve and combustion dynamics. In addition, this software provides support functions to initialize the model states, set parameters, access model telemetry, and access calculated thruster forces.

Brugarolas, Paul↗
NASA NTRS1976

Flame stability in combusting turbulent jets

The paper develops a model for the stability of turbulent methane/air flames on the assumption that reaction kinetics is much more important than the fluid dynamics near blowout. Flame stability is predicted as a function of ambient atmospheric temperature and composition, initial preheat temperature, and the percentage of external product gas recirculation. A one-step reaction and a well-stirred reactor are used to equate the rate at which the mass is supplied to the flame to the rate at which the mass chemically reacts in the flame.

Nelson, H. F.↗
NASA NTRS1974

Effects of reaction control system jet flow field interactions on the aerodynamic characteristics of a 0.010-scale space shuttle orbiter model in the Langley Research Center 31 inch CFHT (OA85)

An experimental investigation was conducted to obtain detailed effects on supersonic vehicle hypersonic aerodynamic and stability and control characteristics of reaction control system jet flow field interactions with the local vehicle flow field. A 0.010-scale model was used. Six-component force data and wing, elevon, and body flap surface pressure data were obtained through an angle-of-attack range of -10 to +35 degrees with 0 deg angle of sideslip. The test was conducted with yaw, pitch and roll jet simulation at a free-stream Mach number of 10.3 and reaction control system plume simulation of flight dynamic pressures of 5, 10 and 20 PSF.

Daileda, J. J.↗
NASA NTRS1974

The problem of hypoxia, hyperoxia and hypercapnia in space physiology

The dynamics of basic functional systems and behavioral reactions depend on the oxygen regime of the human body when confined in pressurized compartments during space flight. Permissible concentrations of oxygen, carbon dioxide and other gases to avoid symptoms of hypoxia, hyperoxia and hypercapnia are discussed in relation to numerous human tolerance studies.

Agadzhanyan, N. A.↗
NASA NTRS1977

Theoretical aspects of sounder antenna operation

The fundamental problem of calculating the radiation from an electric dipole immersed in a magnetoplasma is one of solving Maxwell's equations coupled to the self-consistent field-particle equations describing the plasma. For very small applied antenna voltages, the plasma dynamics may be linearized, and the plasma reaction currents computed self-consistently in terms of the voltage on the antenna. Thus, the short dipole can be idealized as a point dipole of moment P sub o = C sub a, V sub o el, where C sub a is the antenna element-to-plasma capacitance for a sheath of dimensions roughly several plasma Debye lengths and el is the dipole element's length. In actual practice, it is at this point that the first difficulty with the antenna theory arises. Even for small signals, the sheath around such an antenna will exhibit a complex impedance. For larger signals, nonlinear effects appear. Attemps are made to solve this problem.

Fredricks, R. W.↗
NASA NTRS1982

A proposed optical pumping system requiring no electric power

A method for optically pumping a fluid without electrical power is described. The method is based on utilizing the radiation from a metal oxidant combustion reaction that is contained within a transparent tube that is immersed in the medium to be pumped. The reaction initiation and maintenance occurs by gas dynamically induced resonance within the transparent cavity. All that is required is a supply of high pressure oxidant and metallic powder. Materials that were successfully evaluated to date include aluminum, steel, magnesium, and titanium.

Phillips, B. R.↗
NASA NTRS1987

Recent developments in the experimental identification of the dynamics of a highly flexible grid

Control effectiveness tests of reaction wheel actuators attached to a highly flexible grid are reported. Analytic determination of actuator control effectiveness is accomplished with finite-element modeling. Experimental determination is done with a least-square parameter identification algorithm that identifies the control coefficients of the second-order difference equation model of each vibration mode. The algorithm assumes a model with frequency and damping predetermined from free-decay tests for each mode. Accounting for the difference in forced and resonant frequency was necessary to produce control effectiveness estimates that are in reasonable agreement with the analytic predictions. The average error for control effectiveness coefficients greater than 5/sq sec was 6.384 percent.

Montgomery, Raymond C.↗
NASA NTRS1989

An efficient, explicit finite-rate algorithm to compute flows in chemical nonequilibrium

An explicit finite-rate code was developed to compute hypersonic viscous chemically reacting flows about three-dimensional bodies. Equations describing the finite-rate chemical reactions were fully coupled to the gas dynamic equations using a new coupling technique. The new technique maintains stability in the explicit finite-rate formulation while permitting relatively large global time steps.

Palmer, Grant↗
NASA NTRS1990

Numerical investigation of the transient SSME fuel preburner combustor flowfield

A computational fluid dynamics (CFD) model with finite-rate reactions, FDNS2DR, has been developed to study the start transient of the Space Shuttle Main Engine Fuel Preburner (FPB) operation. This design tool can predict accurately the severe thermal gradients which are impressed upon the fuel preburner and turbine during the start transient. An axisymmetric configuration with a grid size of 68 x 45 is used to represent the FPB flowfield. The transient upstream boundary conditions are obtained from a one-dimensional Digital Transient Model simulation to better represent the actual operation. The results of the CFD calculation show temperature spikes near the FPB exit whose timing and magnitude agree well with those of the measured turbine inlet temperature data.

Wang, Ten-See↗
NASA NTRS1991

Algorithm Computes Hypersonic Flow Of Air

Algorithm simulates three-dimensional hypersonic flow of air or another mixture of gases around blunt body. Accounts for nonequilibrium thermochemical effects via two-temperature mathematical model of molecular excitations and equations for finite-rate chemical reactions. These equations fully coupled to fluid dynamical equations.

Palmer, Grant↗
NASA NTRS1997

Removal of Oxygen from Electronic Materials by Vapor-Phase Processes

Thermochemical analyses of equilibrium partial pressures over oxides with and without the presence of the respective element condensed phase, and hydrogen, chalcogens, hydrogen chalcogenides, and graphite are presented. Theoretical calculations are supplemented with experimental results on the rate of decomposition and/or sublimation/vaporization of the oxides under dynamic vacuum, and on the rate of reaction with hydrogen, graphite, and chalcogens. Procedures of removal of a number of oxides under different conditions are discussed.

Palosz, Witold↗
NASA NTRS2007

Aerothermodynamic Environments Definition for the Mars Science Laboratory Entry Capsule

An overview of the aerothermodynamic environments definition status is presented for the Mars Science Laboratory entry vehicle. The environments are based on Navier-Stokes flowfield simulations on a candidate aeroshell geometry and worst-case entry heating trajectories. Uncertainties for the flowfield predictions are based primarily on available ground data since Mars flight data are scarce. The forebody aerothermodynamics analysis focuses on boundary layer transition and turbulent heating augmentation. Turbulent transition is expected prior to peak heating, a first for Mars entry, resulting in augmented heat flux and shear stress at the same heatshield location. Afterbody computations are also shown with and without interference effects of reaction control system thruster plumes. Including uncertainties, analysis predicts that the heatshield may experience peaks of 225 W/sq cm for turbulent heat flux, 0.32 atm for stagnation pressure, and 400 Pa for turbulent shear stress. The afterbody heat flux without thruster plume interference is predicted to be 7 W/sq cm on the backshell and 10 W/sq cm on the parachute cover. If the reaction control jets are fired near peak dynamic pressure, the heat flux at localized areas could reach as high as 76 W/sq cm on the backshell and 38 W/sq cm on the parachute cover, including uncertainties. The final flight environments used for hardware design will be updated for any changes in the aeroshell configuration, heating design trajectories, or uncertainties.

Edquist, Karl T.↗
NASA NTRSDate not supplied

Modeling Ring-Opening Polymerization with Machine-Learned Committors

Many important industrial and biological processes depend on ring-opening polymerization (ROP), including large-scale production polymers, such as nylon 6, and a variety of biodegradable polymers and high-performance resins. Large-scale simulations (>200K atoms) of ROP were performed using a deep neural network-based method that captured the effect of the local chemical environment of the reactive sites using training data from quantum chemical methods. The utility of this method was demonstrated by modeling the cationic ROP of bis-benzoxazine, a promising resin for use in advanced high-temperature application composites (>200°C). Density functional theory calculations were used to map out the various ring opening and polymerization reaction paths that occur during the thermal processing of bis-benzoxazine. The probabilities of these reactions, as a function of local atomic configurations, were used to construct committor functions using a neural network approach. The learned committor functions were then used to determine when a particular reaction occurred within the REACTER framework for reactive molecular dynamics simulations. The experimentally observed exotherm that occurs during bis-benzoxazine ROP was captured in an effective manner in the simulations by imposing a local heating of the system that corresponds to the enthalpy of reaction for each reaction. The dependence of the final polymer morphology on the ROP reaction temperature was analyzed at the molecular scale. The results presented in this work indicate that machine-learned committor functions are a promising approach for incorporating high-fidelity reactivity criteria that capture the effect of local chemical environments into large-scale polymerization simulations.

machine learning, polymer simulations, molecular d↗
NASA NTRS2021

Validation of Small Satellite Dynamics Simulation Modules using ASTERIA Flight Data

ASTERIA (Arcsecond Space Telescope Enabling Research in Astrophysics) was a CubeSat space telescope that operated in low-Earth orbit, having been deployed from the International Space Station in 2017. The spacecraft has achieved sub-arcsecond pointing stability and millikelvin thermal stability over 20-minute observations. A key enabling feature of the ASTERIA mission is the low level of pointing error that has been demonstrated under ASTERIA’s fine pointing control mode. Prior to launch, the ASTERIA mission performed analysis and simulations to estimate the in-flight pointing performance. This analysis used reaction wheel models provided by JPL’s Small Satellite Dynamics Testbed (SSDT), which had performed Kistler table testing to characterize the jitter caused by the reaction wheels of the Blue Canyon Technologies XACT attitude control unit within ASTERIA. These models were subsequently incorporated into the SSDT simulation. The main source of jitter, the high-frequency attitude disturbance over the camera exposure time, on ASTERIA is the set of rotating reaction wheels that are used for maintaining fine pointing during observations. The reaction wheels impart disturbance forces and torques continuously that cause unwanted motion during imaging. Increased jitter consequently leads to blurring of the image. Therefore, to benefit all SmallSat missions devoted to photometric or spectroscopic astrophysics applications, an on-orbit flight data acquisition and jitter testing campaign was performed in an attempt to help validate the SSDT’s simulation models. This paper describes the process used to validate several simulation models and attempt to characterize the ASTERIA jitter by analyzing the size of the resulting spot size for the target stars as a function of wheel speed, having commanded four wheel speeds for each of three stars of known brightness. After summarizing the on-orbit observation and jitter level measurement process, this paper compares the results obtained from the flight operational environment to the corresponding set of simulation jitter levels. Though the flight data obtained during this experiment was not sufficient to validate the simulation’s jitter model, other models have been validated with flight data, including the magnetic field, orbit propagation, sun position, and long-duration orbit decay models, which may be used by all other projects that use the SSDT’s simulation to increase system capability knowledge.

Mohan, Swati↗