Non-dynamical structure of particle reactions
Phenomenological description of elementary particle reactions in terms of form factors
ELEMENTARY PARTICLE↗
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Effect of orbital and rotational angular momentum averaging on branching ratios of dynamical resonances in the reaction H + p-H2 yields o-H2 + H
The paper reports extensive quantum mechanical calculations of the product vibrational branching ratios in the reaction H + p-H2 yields o-H2 + H. The calculations involve total angular momentum up to 2 and excited as well as ground initial rotational states, and they are completely converged with up to 513 channels in individual total angular momentum/parity blocks. Comparisons are made with recent experiments by Nieh and Valentini.
Mladenovic, Mirjana↗
Enhancing the Equilibrium of Dynamic Thia-Michael Reactions through Heterocyclic Design
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Alex E. Crolais↗
Advanced Multi-Phase Flow CFD Model Development for Solid Rocket Motor Flowfield Analysis
It is known that the simulations of solid rocket motor internal flow field with AL-based propellants require complex multi-phase turbulent flow model. The objective of this study is to develop an advanced particulate multi-phase flow model which includes the effects of particle dynamics, chemical reaction and hot gas flow turbulence. The inclusion of particle agglomeration, particle/gas reaction and mass transfer, particle collision, coalescence and breakup mechanisms in modeling the particle dynamics will allow the proposed model to realistically simulate the flowfield inside a solid rocket motor. The Finite Difference Navier-Stokes numerical code FDNS is used to simulate the steady-state multi-phase particulate flow field for a 3-zone 2-D axisymmetric ASRM model and a 6-zone 3-D ASRM model at launch conditions. The 2-D model includes aft-end cavity and submerged nozzle. The 3-D model represents the whole ASRM geometry, including additional grain port area in the gas cavity and two inhibitors. FDNS is a pressure based finite difference Navier-Stokes flow solver with time-accurate adaptive second-order upwind schemes, standard and extended k-epsilon models with compressibility corrections, multi zone body-fitted formulations, and turbulence particle interaction model. Eulerian/Lagrangian multi-phase solution method is applied for multi-zone mesh. To simulate the chemical reaction, penalty function corrected efficient finite-rate chemistry integration method is used in FDNS. For the AL particle combustion rate, the Hermsen correlation is employed. To simulate the turbulent dispersion of particles, the Gaussian probability distribution with standard deviation equal to (2k/3)(exp 1/2) is used for the random turbulent velocity components. The computational results reveal that the flow field near the juncture of aft-end cavity and the submerged nozzle is very complex. The effects of the turbulent particles affect the flow field significantly and provide better prediction of the ASRM performance. The multi-phase flow analysis using the FDNS code in the present research can be used as a design tool for solid rocket motor applications.
Liaw, Paul↗
Mars Sample Return, Sample Retrieval Lander, Reaction Control System Jet Interaction Supersonic Wind Tunnel Test Overview with CFD Predictions
NASA's Mars Sample Return campaign will be launching several missions over the next decade that will work together to return rock samples from Mars back to Earth. The Sample Retrieval Lander (SRL) will deliver the Mars Ascent Vehicle and fetch rover to the surface of Mars in 2006. Rock samples collected by the Mars 2020 Perseverance rover, landing in early 2021, will be loaded on the the ascent vehicle to be launched into Mars orbit for retrieval by yet another spacecraft. The Sample Retrieval Lander will be a blunt entry capsule similar to past Mars entry vehicles like Mars Science Laboratory and Viking. The vehicle will fly a guided entry, using a small lift vector produced by a non-zero trim angle of attack to eliminate downrange and crossrange position errors at the point of parachute deploy. This energy and heading management is achieved with a reaction control system (RCS) that directs the bank angle of the vehicle and also minimizes unwanted capsule dynamics. The reaction control system and control design is based on the Mars Science Laboratory and Mars 2020 RCS systems. However, due to packaging constraints, the backshell of this new entry vehicle has a different geometry than those earlier designs. To certify the RCS system for flight the project must characterize the jet plume interactions with the capsule backshell that could impair or significantly augment the RCS control authority. This characterization will be done through a combination of computational fluid dynamics (CFD) analysis and wind tunnel test. Two candidate arrangements of the RCS jets have been identified for the SRL vehicle and are currently under evaluation before final selection. The aero/RCS plume interactions of these candidate configurations have been measured in a supersonic wind tunnel test in NASA Langley's Unitary Plan Wind Tunnel. The test was conducted in the fall of 2020 and data is currently being reduced. An overview of the candidate RCS configurations are presented here with an overview of the wind tunnel model design, jet scaling and scaled nozzle design, and the test matrix. Preliminary CFD runs are presented with an assessment of the predicted plumes and their interaction with the wake flow of the vehicle. The predicted effects of the model sting is provided as well. This high fidelity wind tunnel test is being conducted much earlier in the SRL project than would normally be done. The test was funded as part of a CFD evaluation task funded by NASA's Aerosciences Evaluation and Test Capabilities Project. The objective of the evaluation task was to compare the ability of CFD to predict complex flows with data that can be measured in the Langley Unitary Plan Wind Tunnel. RCS Jet interactions were selected as a type of complex flow that is important to NASA missions. In addition to providing useful data to the SRL project, there was added emphasis on quantifying the accuracy of the CFD predictions and wind tunnel test data. An overview of the uncertainty quantification methodologies for computational and experimental portions of this test is presented.
blunt body↗
Quantum Dynamics Scattering Study of AB+CDE Reactions: A Seven Dimensional Treatment for the H2+C2H Reaction
A time-dependent wave-packet approach is presented for the quantum dynamics study of the AB+CDE reaction system for zero total angular momentum. A seven-degree-of-freedom calculation is employed to study the chemical reaction of H2+C2H yields H + C2H2 by treating C2H as a linear molecule. Initial state selected reaction probabilities are presented for various initial ro-vibrational states. This study shows that vibrational excitation of H2 enhances the reaction probability, whereas the excitation of C2H has only a small effect on the reactivity. An integral cross section is also reported for the initial ground states of H2 and C2H. The theoretical and experimental results agree with each other very well when the calculated seven dimensional results are adjusted to account for the lower transition state barrier heights found in recent ab initio calculations.
Wang, Dunyou↗
The quantum dynamics of electronically nonadiabatic chemical reactions
Considerable progress was achieved on the quantum mechanical treatment of electronically nonadiabatic collisions involving energy transfer and chemical reaction in the collision of an electronically excited atom with a molecule. In the first step, a new diabatic representation for the coupled potential energy surfaces was created. A two-state diabatic representation was developed which was designed to realistically reproduce the two lowest adiabatic states of the valence bond model and also to have the following three desirable features: (1) it is more economical to evaluate; (2) it is more portable; and (3) all spline fits are replaced by analytic functions. The new representation consists of a set of two coupled diabatic potential energy surfaces plus a coupling surface. It is suitable for dynamics calculations on both the electronic quenching and reaction processes in collisions of Na(3p2p) with H2. The new two-state representation was obtained by a three-step process from a modified eight-state diatomics-in-molecules (DIM) representation of Blais. The second step required the development of new dynamical methods. A formalism was developed for treating reactions with very general basis functions including electronically excited states. Our formalism is based on the generalized Newton, scattered wave, and outgoing wave variational principles that were used previously for reactive collisions on a single potential energy surface, and it incorporates three new features: (1) the basis functions include electronic degrees of freedom, as required to treat reactions involving electronic excitation and two or more coupled potential energy surfaces; (2) the primitive electronic basis is assumed to be diabatic, and it is not assumed that it diagonalizes the electronic Hamiltonian even asymptotically; and (3) contracted basis functions for vibrational-rotational-orbital degrees of freedom are included in a very general way, similar to previous prescriptions for locally adiabatic functions in various quantum scattering algorithms.
Truhlar, Donald G.↗
On the theory of chemical-reaction cross sections. I - A statistical-dynamical model.
Statistical-dynamical model for total chemical reaction cross sections using activated complex concept and integral equation
CHEMICAL REACTION↗
Advanced Multi-phase Flow CFD Model Development for Solid Rocket Motor Flowfield Analysis
A Navier-Stokes code, finite difference Navier-Stokes (FDNS), is used to analyze the complicated internal flowfield of the SRM (solid rocket motor) to explore the impacts due to the effects of chemical reaction, particle dynamics, and slag accumulation on the solid rocket motor (SRM). The particulate multi-phase flowfield with chemical reaction, particle evaporation, combustion, breakup, and agglomeration models are included in present study to obtain a better understanding of the SRM design. Finite rate chemistry model is applied to simulate the chemical reaction effects. Hermsen correlation model is used for the combustion simulation. The evaporation model introduced by Spalding is utilized to include the heat transfer from the particulate phase to the gase phase due to the evaporation of the particles. A correlation of the minimum particle size for breakup expressed in terms of the Al/Al2O3 surface tension and shear force was employed to simulate the breakup of particles. It is assumed that the breakup occurs when the Weber number exceeds 6. A simple L agglomeration model is used to investigate the particle agglomeration. However, due to the large computer memory requirements for the agglomeration model, only 2D cases are tested with the agglomeration model. The VOF (Volume of Fluid) method is employed to simulate the slag buildup in the aft-end cavity of the redesigned solid rocket motor (RSRM). Monte Carlo method is employed to calculate the turbulent dispersion effect of the particles. The flowfield analysis obtained using the FDNS code in the present research with finite rate chemical reaction, particle evaporation, combustion, breakup, agglomeration, and VOG models will provide a design guide for the potential improvement of the SRM including the use of materials and the shape of nozzle geometry such that a better performance of the SRM can be achieved. The simulation of the slag buildup in the aft-end cavity can assist the designer to improve the design of the RSRM geometry.
Liaw, Paul↗
Dynamic response of a plane-symmetrical exothermic reaction center.
?sger,An analysis of the dynamic behavior of an idealized, plane-symmetrical exothermic reaction center is presented. The conservation equations for the reaction center are combined and yield a single integral equation expressing a nonlinear transfer function of the system for which the input is provided by a given time profile of the heat released per unit mass while the output gives the pressure pulse it generates under the restriction of plane-symmetrical motion. The solution is governed by a Daumk]hler number. For a given form of the exothermic power pulse profile, the dynamic behavior of the system is completely specified in terms of only this Daumk]hler number and the heat of reaction per unit mass of the combustible medium. Specific solutions are worked out for a set of typical elementary power pulse profiles, and the practical significance of the results is illustrated by their application to the problem of transition to detonation in an explosive gas.
Meyer, J. W.↗
The rate of the reaction between C2H and C2H2 at interstellar temperatures
The reaction between the radical C2H and the stable hydrocarbon C2H2 is one of the simplest neutral-neutral hydrocarbon reactions in chemical models of dense interstellar clouds and carbon-rich circumstellar shells. Although known to be rapid at temperatures > or = 300 K, the reaction has yet to be studied at lower temperatures. We present here ab initio calculations of the potential surface for this reaction and dynamical calculations to determine its rate at low temperature. Despite a small potential barrier in the exit channel, the calculated rate is large, showing that this reaction and, most probably, more complex analogs contribute to the formation of complex organic molecules in low-temperature sources.
Non-NASA Center↗
Quantum Molecular Dynamics Simulations of Nanotube Tip Assisted Reactions
In this report we detail the development and application of an efficient quantum molecular dynamics computational algorithm and its application to the nanotube-tip assisted reactions on silicon and diamond surfaces. The calculations shed interesting insights into the microscopic picture of tip surface interactions.
Menon, Madhu↗
On the possible role of the reaction O + HO2 - OH + O2 in OH airglow
Experimental data on the so-called 'perhydroxyl' reaction O + HO2 - OH + O2 by which vibrationally excited OH is produced in the upper atmosphere are briefly reviewed. Both isotopic labeling studies and studies on the temperature dependence of the rate constant and the possible importance of its inverse are considered. The implication of the results for analysis of OH airglow data are emphasized. Some additional results on the dynamics of reactions related to OH airglow which may affect interpretation of OH emission measurements are summarized.
Kaye, Jack A.↗
Genetic Algorithm Approaches to Prebiobiotic Chemistry Modeling
We model an artificial chemistry comprised of interacting polymers by specifying two initial conditions: a distribution of polymers and a fixed set of reversible catalytic reactions. A genetic algorithm is used to find a set of reactions that exhibit a desired dynamical behavior. Such a technique is useful because it allows an investigator to determine whether a specific pattern of dynamics can be produced, and if it can, the reaction network found can be then analyzed. We present our results in the context of studying simplified chemical dynamics in theorized protocells - hypothesized precursors of the first living organisms. Our results show that given a small sample of plausible protocell reaction dynamics, catalytic reaction sets can be found. We present cases where this is not possible and also analyze the evolved reaction sets.
Lohn, Jason↗
Impulsive model for reactive collisions
A simple classical mechanical model of the reactive scattering of a structureless atom A and a quasi-diatomic BC is developed which takes full advantage of energy, linear and angular momentum conservation relations but introduces a minimum of further assumptions. These are as follows: (1) the vibrational degree of freedom of the reactant (BC) and product (AB) molecules is suppressed, so the change in vibrational energy is simply a parameter; (2) straight-line trajectories are assumed outside of a reaction shell; (3) within this zone, momentum transfer occurs impulsively (essentially instantaneously) following mass transfer; (4) the impulse, which may be either positive or negative, is directed along the BC axis, which may, however, assume all orientations with respect to the incident relative velocity. The model yields differential and total cross sections and product rotational energy distributions for a given collision exoergicity Q, or for any known distribution over Q. Numerical results are presented for several prototype reactions whose dynamics have been well-studied.
Marron, M. T.↗
Interactions between SAS-C spacecraft nutations and spin control system
The SAS-C spacecraft is stabilized by a momentum biased reaction wheel and passive nutation damper. A closed-loop low-speed spacecraft spin rate control system is included which uses a single-axis gyro and a variable speed range on the reaction wheel. Dynamic instability can result from interactions among the gyro, damper, and spacecraft dynamic unbalance. This instability may be aggravated by gyro angular misalignment, gyro error signals, and spacecraft nutations. Analytic eigenvector, and digital computer analyses of the coupled systems are presented. Mechanisms for instability are described as well as the effects that gyro error signal, tilt, and spacecraft dynamic unbalance produce on control system performance.
Tossman, B. E.↗
Thermonuclear breakup reactions of light nuclei. II - Gamma-ray line production and other applications
The main consequence of nuclear breakup reactions in high-temperature plasmas is shown to be to reduce the production of the gamma-ray lines, due to the breakup of these species at high temperature. Results of the emissivities of all the relevant gamma-ray lines are discussed. It is shown that the magnitude of the breakup effect on the line emissivities depends strongly on temperature, but more importantly on the plasma density and on the available time for the ion processes. Other effects considered include the production of neutrons (from the breakup of helium) and its consequences (such as the production of gamma rays from n-capture reactions and dynamical effects in accretion disk plasmas).
Guessoum, Nidhal↗
Man/Machine Interaction Dynamics And Performance (MMIDAP) capability
The creation of an ability to study interaction dynamics between a machine and its human operator can be approached from a myriad of directions. The Man/Machine Interaction Dynamics and Performance (MMIDAP) project seeks to create an ability to study the consequences of machine design alternatives relative to the performance of both machine and operator. The class of machines to which this study is directed includes those that require the intelligent physical exertions of a human operator. While Goddard's Flight Telerobotic's program was expected to be a major user, basic engineering design and biomedical applications reach far beyond telerobotics. Ongoing efforts are outlined of the GSFC and its University and small business collaborators to integrate both human performance and musculoskeletal data bases with analysis capabilities necessary to enable the study of dynamic actions, reactions, and performance of coupled machine/operator systems.
Frisch, Harold P.↗