Search NASA⌕ Search

SEARCH · Search NASA

Results for “Reaction dynamics”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 109 records · Page 6

Achieving ultrahigh accuracy with a body pointing CMG/RW control system.

The purpose of the Large Space Telescope (LST) program is to place a three-meter diffraction limited telescope in a 270-nautical mile orbit in order to perform astronomical observations that are not presently possible with earth bound telescopes due to atmospheric obscuration. In order to determine whether the stringent pointing requirements could be met, a complex simulation model was defined which consisted of detailed dynamic representations of control moment gyros (CMGs) and reaction wheels including their noise characteristics, dynamic sensor representations with sensor noise, shock mounts for the CMG actuators, and a detailed flexible body structural model with all significant vehicle and solar panel bending modes. On the basis of both stability and performance studies utilizing this model, it was determined that a body pointing system will meet LST requirements.

Rybak, S. C.↗

Minimum-Time and Vibration Avoidance Attitude Maneuver for Spacecraft with Torque and Momentum Limit Constraints in Redundant Reaction Wheel Configuration

In this paper, we present an optimal open-loop slew trajectory algorithm developed at GSFC for the so-called "Yardstick design" of the James Webb Space Telescope (JWST). JWST is an orbiting infrared observatory featuring a lightweight, segmented primary mirror approximately 6 meters in diameter and a sunshield approximately the size of a tennis court. This large, flexible structure will have significant number of lightly damped, dominant flexible modes. With very stringent requirements on pointing accuracy and image quality, it is important that slewing be done within the required time constraint and with minimal induced vibration in order to maximize observing efficiency. With reaction wheels as control actuators, initial wheel speeds as well as individual wheel torque and momentum limits become dominant constraints in slew performance. These constraints must be taken into account when performing slews to ensure that unexpected reaction wheel saturation does not occur, since such saturation leads to control failure in accurately tracking commanded motion and produces high frequency torque components capable of exciting structural modes. A minimum-time constraint is also included and coupled with reaction wheel limit constraints in the optimization to minimize both the effect of the control torque on the flexible body motion and the maneuver time. The optimization is on slew command parameters, such as maximum slew velocity and acceleration, for a given redundant reaction wheel configuration and is based on the dynamic interaction between the spacecraft and reaction wheel motion. Analytical development of the slew algorithm to generate desired slew position, rate, and acceleration profiles to command a feedback/feed forward control system is described. High-fidelity simulation and experimental results are presented to show that the developed slew law achieves the objectives.

Ha, Kong Q.↗

Line of Sight Stabilization of James Webb Space Telescope

The James Webb Space Telescope (JWST) builds upon the successful flight experience of the Chandra Xray Telescope by incorporating an additional LOS pointing servo to meet the more stringent pointing requirements. The LOS pointing servo, referred to in JWST as the Fine Guidance Control System (FGCS), will utilize a Fine Guidance Sensor (FGS) as the sensor, and a Fine Steering Mirror (FSM) as the actuator. The FSM is a part of the Optical Telescope Element (OTE) and is in the optical path between the tertiary mirror and the instrument focal plane, while the FGS is part of the Integrated Science Instrument Module (ISIM). The basic Chandra spacecraft bus attitude control and determination architecture, utilizing gyros, star trackers/aspect camera, and reaction wheels, is retained for JWST. This system has achieved pointing stability of better than 0.5 arcseconds. To reach the JWST requirements of milli-arcsecond pointing stability with this ACS hardware, the local FGCS loop is added to the optical path. The FGCS bandwidth is about 2.0 Hz and will therefore attenuate much of the spacecraft ACS induced low frequency jitter. In order to attenuate the higher frequency (greatet than 2.0 Hz) disturbances associated with reaction wheel static and dynamic imbalances, as well as bearing run-out, JWST will employ a two-stage passive vibration isolation system consisting of (1) 7.0 Hz reaction wheel isolators between each reaction wheel and the spacecraft bus, and (2) a 1.0 Hz tower isolator between the spacecraft bus and the Optical Telescope Element (OTE). In order to sense and measure the LOS, the FGS behaves much like an autonomous star tracker that has a very small field of view and uses the optics of the telescope. It performs the functions of acquisition, identification and tracking of stars in its 2.5 x 2.5 arcminute field of view (FOV), and provides the centroid and magnitude of the selected star for use in LOS control. However, since only a single star is being tracked at any time within the FGS FOV there is only tip and tilt information; rotation about the FGS LOS will not be sensed. The FGCS uses the FSM to move the guide star within the FGS FOV and place the centroid of the guide star at any desired position within the FGS focal plane. Using this architecture allows the FGCS to correct the low frequency LOS jitter that is induced by the spacecraft ACS in pitch and yaw, and achieve the milli-arcsecond pointing stability required by JWST. The less stringent ISIM FOV roll performance will be provided solely by the ACS, using the spacecraft gyros and star trackers. Since the FSM is in the optical path, the pointing stabilrty of a science object in any of the instruments will be similar to that of the guide star LOS.

Meza, Luis↗

REACTER 2.0: Quantum-Informed Reaction Constraints and Automated Interaction Typing

REACTER is a heuristic method for modeling chemical reactions in classical molecular dynamics simulations, implemented in LAMMPS as fix bond/react. The authors recently extended LAMMPS to support alphanumeric labels for atom types, bond types etc., which enables the pre- and post-reaction templates required by the REACTER protocol to be portable between different simulations and greatly simplifies the task of creating simulation-ready reaction templates. To further increase the generality of reaction templates, support for wildcard characters within atom types has been added, along with the automatic assignment of interaction types for new bonds, angles, etc. based on the involved atom types. In some cases, this feature can express a class of reactions with one pair of reaction templates, where previously dozens may have been required. 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, as well as a custom constraint that leverages LAMMPS’ powerful built-in variable framework. Other new features include variable support for various inputs (e.g., to allow reaction rates or cutoffs to be dependent on overall conversion), on-the-fly update of molecule IDs, and the ability to create new atoms positioned with respect to the reaction site. The new features are applied to modeling polymeric, thermosetting and composite materials, and advanced applications of the new reaction constraints are demonstrated. For example, REACTER is shown to accurately reproduce mechanically-induced bond breaking, as characterized by third-order DFT-based tight-binding (DFTB3) simulations, via a constraint on the total potential energy of the involved atoms.

polymer simulations↗

Reactive Resonances in N+N2 Exchange Reaction

Rich reactive resonances are found in a 3D quantum dynamics study of the N + N2 exchange reaction using a recently developed ab initio potential energy surface. This surface is characterized by a feature in the interaction region called Lake Eyring , that is, two symmetric transition states with a shallow minimum between them. An L2 analysis of the quasibound states associated with the shallow minimum confirms that the quasibound states associated with oscillations in all three degrees of freedom in Lake Eyring are responsible for the reactive resonances in the state-to-state reaction probabilities. The quasibound states, mostly the bending motions, give rise to strong reasonance peaks, whereas other motions contribute to the bumps and shoulders in the resonance structure. The initial state reaction probability further proves that the bending motions are the dominating factors of the reaction probability and have longer life times than the stretching motions. This is the first observation of reactive resonances from a "Lake Eyring" feature in a potential energy surface.

Wang, Dunyou↗

Crack arrest in structural ceramics

The non-unique, dynamic stress intensity factor versus crack-velocity relation as well as the lack of a dynamic arrest stress intensity factor in reaction bonded silicon nitride are contrasted with the gamma-shaped, dynamic stress intensity factor versus crack velocity relation and the dynamic arrest stress intensity factor of structural steel. These differences in dynamic fracture responses resulted in fracture of a hypothetical reaction bonded silicon nitride disk during a simulated start up condition of a gas turbine engine. A larger initial crack in a similar steel disk was arrested after propagating into a decreasing stress field generated by a steady state thermal gradient.

Kobayashi, A. S.↗

A Time-Dependent Quantum Dynamics Study of the H2 + CH3 yields H + CH4 Reaction

We present a time-dependent wave-packet propagation calculation for the H2 + CH3 yields H + CH4 reaction in six degrees of freedom and for zero total angular momentum. Initial state selected reaction probability for different initial rotational-vibrational states are presented in this study. The cumulative reaction probability (CRP) is obtained by summing over initial-state-selected reaction probability. The energy-shift approximation to account for the contribution of degrees of freedom missing in the 6D calculation is employed to obtain an approximate full-dimensional CRP. Thermal rate constant is compared with different experiment results.

Wang, Dunyou↗

Building and Breaking Carbon Composites with REACTER

Carbon composites have become indispensable for aerospace and other high-performance applications, and a detailed picture of their morphology and failure mechanisms remains difficult to obtain through experiment. REACTER is a versatile computational modeling tool for atomistic molecular dynamics designed to model chemical reactions at the speed and length scales of classical force fields.1 In this work, several recent features of REACTER were applied to the creation and subsequent mechanical testing of two classes of carbon composites, carbon-fiber reinforced polymers (CFRP) and carbon nanotube (CNT) composites. Carbon fiber core morphologies were created by the method of Desai et al.,2 but using the advanced reaction constraints framework of REACTER, their proposed multistep procedure was reduced to a single uninterrupted molecular dynamics simulation. The carbon fiber filler was embedded into a polymer matrix by simulated in situ polymerization of several thermosetting resins, including bismaleimide and polyarylacetylene, to obtain the final CFRP model. To generate the second class of carbon composite, CNT networks were grown dynamically using the new ‘create atoms’ feature of REACTER, and similarly infiltrated with resin to obtain CNT composites. The resulting models were compared directly to experiment using simulated high resolution transmission electron microscopy and x-ray diffraction. Failure mechanisms were elucidated by simulating mechanically induced bond breaking, as characterized by third-order DFT-based tight-binding (DFTB3) simulations, via a reaction constraint on the total potential energy of the involved atoms.

Molecular Dynamics↗

Analysis of homogeneous turbulent reacting flows

Full turbulence simulations at low Reynolds numbers were made for the single-step, irreversible, bimolecular reaction between non-premixed reactants in isochoric, decaying homogeneous turbulence. Various initial conditions for the scalar field were used in the simulations to control the initial scalar dissipation length scale, and simulations were also made for temperature-dependent reaction rates and for non-stoichiometric and unequal diffusivity conditions. Joint probability density functions (pdf's), conditional pdf's, and various statistical quantities appearing in the moment equations were computed. Preliminary analysis of the results indicates that compressive strain-rate correlates better than other dynamical quantities with local reaction rate, and the locations of peak reaction rates seem to be insensitive to the scalar field initial conditions.

Leonard, A. D.↗

Connection forces in deformable multibody dynamics

In the dynamic formulation of holonomic and nonholonomic systems based on D'Alembert-Lagrange equation, the forces of constraints are maintained in the dynamic equations by introducing auxiliary variables, called Lagrange multipliers. This approach introduces a set of generalized reaction forces associated with the system generalized coordinates. Different sets of variables can be used as generalized coordinates and accordingly, the generalized reactions associated with these generalized coordinates may not be the actual reaction forces at the joints. In rigid body dynamics, the generalized reaction forces and the actual reaction forces at the joints represent equipollent systems of forces since they produce the same total forces and moments at and about any point on the rigid body. This is not, however, the case in deformable body analyses wherein the generalized reaction forces depend on the system generalized reference and elastic coordinates. In this paper, a method for determining the actual reaction forces at the joints from the generalized reaction forces in deformable multibody systems is presented.

Shabana, A. A.↗

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↗

An ultrahigh-accuracy body pointing system for the Large Space Telescope

The Large Space Telescope (LST) program is aimed at placing a three-meter diffraction-limited telescope in a 270-nm orbit to perform astronomical observations that are not possible with earth-based telescopes. A complex simulation model is described which was developed to determine whether the stringent pointing stability requirements could be met. The model (programmed on a hybrid computer) included detailed dynamic representation of control moment gyros (CMGs) and reaction wheels (RWs), including their noise characteristics; dynamic sensor representation (including noise); shockmounts for the CMG actuators; detailed representation of an image motion compensation system; and a detailed flexible body vehicle model. Stability and performance studies based on the simulation model showed that the body pointing system will meet LST requirements in the presence of CMG vibrational disturbances and sensor noise. The recommended system consists of three orthogonally mounted RWs for primary short-term control, and a cluster of CMG actuators for continuous RW desaturation and vehicle maneuvering.

Rybak, S. C.↗

Ultrahigh-accuracy body-pointing system for the Large Space Telescope

The Large Space Telescope (LST) is a 3-m diffraction-limited telescope. Pointing stability requirements necessary to assure diffraction-limited images are plus or minus 0.005 arc-sec, over possible experiment observation times of several hours. In order to determine whether these stringent pointing requirements could be met, a complex simulation model was defined which consisted of detailed dynamic representations of control moment gyros (CMGs) and reaction wheels (RWs), including their noise characteristics, dynamic sensor representations with sensor noise, shock mounts for the CMG actuators, a detailed representation of an image motion compensation (IMC) system, and a detailed flexible body structural model with all significant vehicle and solar panel bending modes. On the basis of both stability and performance studies utilizing this model, it was determined that a body-pointing system will meet LST requirements in the presence of CMG vibrational disturbances and sensor noise. The recommended system consists of three orthogonally mounted RWs for primary short-term control, and a cluster of CMG actuators for continuous RW desaturation and vehicle maneuvering.

Rybak, S. C.↗

Isotopic effects in the collinear reactive FHH system

Exact quantum reaction probabilities for a collinear model of the F + HH, HD, DD and DH reactions on the MV potential energy surface have been computed using hyperspherical coordinates. The results, obtained up to a total energy of 1.8 eV, show three main features: (1) resonances, whose positions and widths are analyzed simply in the hyperspherical formalism; (2) a slowly varying background increasing for FHD, decreasing for FDH, and oscillating for FHH and FDD, whose variations are interpreted by classical dynamics; and (3) partial reaction probabilities revealing decreasing vibrational adiabaticity in the order FHH-FDD-FHD-FDH.

Lepetit, B.↗

Analysis of Hydrodynamic (Landau) Instability in Liquid-Propellant Combustion at Normal and Reduced Gravity

The burning of liquid propellants is a fundamental combustion problem that is applicable to various types of propulsion and energetic systems. The deflagration process is often rather complex, with vaporization and pyrolysis occurring at the liquid/gas interface and distributed combustion occurring either in the gas phase or in a spray. Nonetheless, there are realistic limiting cases in which combustion may be approximated by an overall reaction at the liquid/gas interface. In one such limit, the gas flame occurs under near-breakaway conditions, exerting little thermal or hydrodynamic influence on the burning propellant. In another such limit, distributed combustion occurs in an intrusive regime, the reaction zone lying closer to the liquid/gas interface than the length scale of any disturbance of interest. Finally, the liquid propellant may simply undergo exothermic decomposition at the surface without any significant distributed combustion, such as appears to occur in some types of HydroxylAmmonium Nitrate (HAN)-based liquid propellants at low pressures. Such limiting models have recently been formulated,thereby significantly generalizing earlier classical models that were originally introduced to study the hydrodynamic stability of a reactive liquid/gas interface. In all of these investigations, gravity appears explicitly and plays a significant role, along with surface tension, viscosity, and, in the more recent models, certain reaction-rate parameters associated with the pressure and temperature sensitivities of the reaction itself. In particular, these parameters determine the stability of the deflagration with respect to not only classical hydrodynamic disturbances, but also with respect to reactive/diffusive influences as well. Indeed, the inverse Froude number, representing the ratio of buoyant to inertial forces, appears explicitly in all of these models, and consequently, in the dispersion relation that determines the neutral stability boundaries beyond which steady, planar burning is unstable to nonsteady, and/or nonplanar (cellular) modes of burning. These instabilities thus lead to a number of interesting phenomena, such as the sloshing type of waves that have been observed in mixtures of HAN and TriEthanolAmmonium Nitrate (TEAN) with water. Although the Froude number was treated as an O(1) quantity in these studies, the limit of small inverse Froude number corresponding to the microgravity regime is increasingly of interest and can be treated explicitly, leading to various limiting forms of the models, the neutral stability boundaries, and, ultimately, the evolution equations that govern the nonlinear dynamics of the propagating reaction front. In the present work, we formally exploit this limiting parameter regime to compare some of the features of hydrodynamic instability of liquid-propellant combustion at reduced gravity with the same phenomenon at normal gravity.

Margolis, Stephen B.↗

Autonomous Multi-sensor Coordination: The Science Goal Monitor

Next-generation science and exploration systems will employ new observation strategies that will use multiple sensors in a dynamic environment to provide high quality monitoring, self-consistent analyses and informed decision making. The Science Goal Monitor (SGM) is a prototype software tool being developed to explore the nature of automation necessary to enable dynamic observing of earth phenomenon. The tools being developed in SGM improve our ability to autonomously monitor multiple independent sensors and coordinate reactions to better observe the dynamic phenomena. The SGM system enables users to specify events of interest and how to react when an event is detected. The system monitors streams of data to identify occurrences of the key events previously specified by the scientist/user. When an event occurs, the system autonomously coordinates the execution of the users desired reactions between different sensors. The information can be used to rapidly respond to a variety of fast temporal events. Investigators will no longer have to rely on after-the-fact data analysis to determine what happened. Our paper describes a series of prototype demonstrations that we have developed using SGM and NASA's Earth Observing-1 (EO-1) satellite and Earth Observing Systems Aqua/Terra spacecrafts MODIS instrument. Our demonstrations show the promise of coordinating data from different sources, analyzing the data for a relevant event, autonomously updating and rapidly obtaining a follow-on relevant image. SGM is being used to investigate forest fires, floods and volcanic eruptions. We are now identifying new earth science scenarios that will have more complex SGM reasoning. By developing and testing a prototype in an operational environment, we are also establishing and gathering metrics to gauge the success of automating science campaigns.

Koratkar, Anuradha↗