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NASA NTRS2013

Galactic Cosmic Ray Event-Based Risk Model (GERM) Code

This software describes the transport and energy deposition of the passage of galactic cosmic rays in astronaut tissues during space travel, or heavy ion beams in patients in cancer therapy. Space radiation risk is a probability distribution, and time-dependent biological events must be accounted for physical description of space radiation transport in tissues and cells. A stochastic model can calculate the probability density directly without unverified assumptions about shape of probability density function. The prior art of transport codes calculates the average flux and dose of particles behind spacecraft and tissue shielding. Because of the signaling times for activation and relaxation in the cell and tissue, transport code must describe temporal and microspatial density of functions to correlate DNA and oxidative damage with non-targeted effects of signals, bystander, etc. These are absolutely ignored or impossible in the prior art. The GERM code provides scientists data interpretation of experiments; modeling of beam line, shielding of target samples, and sample holders; and estimation of basic physical and biological outputs of their experiments. For mono-energetic ion beams, basic physical and biological properties are calculated for a selected ion type, such as kinetic energy, mass, charge number, absorbed dose, or fluence. Evaluated quantities are linear energy transfer (LET), range (R), absorption and fragmentation cross-sections, and the probability of nuclear interactions after 1 or 5 cm of water equivalent material. In addition, a set of biophysical properties is evaluated, such as the Poisson distribution for a specified cellular area, cell survival curves, and DNA damage yields per cell. Also, the GERM code calculates the radiation transport of the beam line for either a fixed number of user-specified depths or at multiple positions along the Bragg curve of the particle in a selected material. The GERM code makes the numerical estimates of basic physical and biophysical quantities of high-energy protons and heavy ions that have been studied at the NASA Space Radiation Laboratory (NSRL) for the purpose of simulating space radiation biological effects. In the first option, properties of monoenergetic beams are treated. In the second option, the transport of beams in different materials is treated. Similar biophysical properties as in the first option are evaluated for the primary ion and its secondary particles. Additional properties related to the nuclear fragmentation of the beam are evaluated. The GERM code is a computationally efficient Monte-Carlo heavy-ion-beam model. It includes accurate models of LET, range, residual energy, and straggling, and the quantum multiple scattering fragmentation (QMSGRG) nuclear database.

Cucinotta, Francis A.↗

NASA NTRS1972

Convection in the tanks of a rotating spacecraft

A general study of convection and mixing of a stratified fluid in a rotating container is described, with application to the special problem of fluid heating and convection in a spacecraft tank. The analysis was based on a set of approximate equations for the Navier-Stokes description of fluid convection with small density variations in a rotating system, including effects of body forces due to temperature stratification (caused by a heater) and arbitrary time-dependent rotation of the tank about a noncentral axis. An efficient numerical finite difference scheme and computational method are described for the convection of vorticity and energy in a two-dimensional tank. Special procedures were developed for analysis of the thermodynamic states resulting from the approximate flow equations derived for small density variations. Results of the numerical simulation are presented for studying the effectiveness of rotation maneuvers in mixing stratified oxygen in the tanks of an Apollo spacecraft. Significant effects of the rotation maneuvers are discussed, including the reduction of the potential for pressure collapse.

Source record↗

NASA NTRSDate not supplied

Machine-Learned Committor Functions for Reactive Molecular Dynamics

Reactive molecular dynamics (MD) is a powerful tool for atomistic-scale modeling of a diverse range of chemical processes. However, scaling these simulations to large systems and long times scales remains a challenge because of the complexity of the potential energy function required. The authors previously developed a heuristic approach, called REACTER, that incorporates reactivity in MD simulations in a less general but much more computationally efficient manner. REACTER uses standard, fixed valence force fields as the underlying potentialenergy surface for describing all interatomic interactions but adds a procedure for enforcing user-defined reactions that occur when certain geometric constraints on relative atomic positions are satisfied. Further, these bonding changes can be accepted or rejected with a probability related tothe local thermal energy. This work seeks to generalize this approach by replacing the set of user defined geometric constraints and energetic criteria with a committor function that specifies the probability of a reaction occurring on the basis of the local atomic configuration. The committor function is a useful mathematical tool for modeling rare events but, unfortunately, is very difficult to compute for realistic systems in a general way. This work describes a method for approximating the committor function using a machine learning approach, specifically a deep neural network trained with data from reactive MD and DFT-based dynamics simulations. This network is coupled to the existing REACTER protocol, as implemented in the LAMMPS MD package, and used to make on-the-fly predictions of reaction probabilities without the more extensive user input previously required. The new method is demonstrated using the polymerization of polystyrene as a case study. Although very dependent on the quality and quantity of training data, machine-learned committor functions show promise as a method for incorporating reaction probability from higher level calculations into highly scalable MD simulations.

polymer simulations↗

NASA NTRS1990

Catalytic ignition model in a monolithic reactor with in-depth reaction

Two transient models have been developed to study the catalytic ignition in a monolithic catalytic reactor. The special feature in these models is the inclusion of thermal and species structures in the porous catalytic layer. There are many time scales involved in the catalytic ignition problem, and these two models are developed with different time scales. In the full transient model, the equations are non-dimensionalized by the shortest time scale (mass diffusion across the catalytic layer). It is therefore accurate but is computationally costly. In the energy-integral model, only the slowest process (solid heat-up) is taken as nonsteady. It is approximate but computationally efficient. In the computations performed, the catalyst is platinum and the reactants are rich mixtures of hydrogen and oxygen. One-step global chemical reaction rates are used for both gas-phase homogeneous reaction and catalytic heterogeneous reaction. The computed results reveal the transient ignition processes in detail, including the structure variation with time in the reactive catalytic layer. An ignition map using reactor length and catalyst loading is constructed. The comparison of computed results between the two transient models verifies the applicability of the energy-integral model when the time is greater than the second largest time scale of the system. It also suggests that a proper combined use of the two models can catch all the transient phenomena while minimizing the computational cost.

Tien, Ta-Ching↗

NASA NTRS1991

Analytic gradients for coupled-cluster energies that include noniterative connected triple excitations - Application to cis- and trans-HONO

An efficient formulation of the analytic energy gradient for the single and double excitation coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations is presented. The formulation has a small computational cost, and the algebraic manipulations may be applied generally to the analytic gradient of Moller-Plesset perturbation theory energies. The new formulation has been implemented in an efficient set of programs that utilize highly vectorized algorithms and has been used to investigate the equilibrium structures, harmonic vibrational frequencies, IR intensities, and energy separation of cis- and trans-HONO.

Lee, Timothy J.↗

NASA NTRS1988

Three-dimensional self-adaptive grid method for complex flows

A self-adaptive grid procedure for efficient computation of three-dimensional complex flow fields is described. The method is based on variational principles to minimize the energy of a spring system analogy which redistributes the grid points. Grid control parameters are determined by specifying maximum and minimum grid spacing. Multidirectional adaptation is achieved by splitting the procedure into a sequence of successive applications of a unidirectional adaptation. One-sided, two-directional constraints for orthogonality and smoothness are used to enhance the efficiency of the method. Feasibility of the scheme is demonstrated by application to a multinozzle, afterbody, plume flow field. Application of the algorithm for initial grid generation is illustrated by constructing a three-dimensional grid about a bump-like geometry.

Djomehri, M. Jahed↗

NASA NTRS1988

Three-dimensional self-adaptive grid method for complex flows

Djomehri, M. Jahed↗

NASA NTRS2005

Optimal Sampling of a Reaction Coordinate in Molecular Dynamics

Estimating how free energy changes with the state of a system is a central goal in applications of statistical mechanics to problems of chemical or biological interest. From these free energy changes it is possible, for example, to establish which states of the system are stable, what are their probabilities and how the equilibria between these states are influenced by external conditions. Free energies are also of great utility in determining kinetics of transitions between different states. A variety of methods have been developed to compute free energies of condensed phase systems. Here, I will focus on one class of methods - those that allow for calculating free energy changes along one or several generalized coordinates in the system, often called reaction coordinates or order parameters . Considering that in almost all cases of practical interest a significant computational effort is required to determine free energy changes along such coordinates it is hardly surprising that efficiencies of different methods are of great concern. In most cases, the main difficulty is associated with its shape along the reaction coordinate. If the free energy changes markedly along this coordinate Boltzmann sampling of its different values becomes highly non-uniform. This, in turn, may have considerable, detrimental effect on the performance of many methods for calculating free energies.

Pohorille, Andrew↗

NASA NTRS2011

Particle Trajectory and Icing Analysis of the E(sup 3) Turbofan Engine Using LEWICE3D Version 3

Particle trajectory and ice shape calculations were made for the Energy Efficient Engine (E(sup 3)) using the LEWICE3D Version 3 software. The particle trajectory and icing computations were performed using the new "block-to-block" collection efficiency method which has been incorporated into the LEWICE3D Version 3 software. The E(sup 3) was developed by NASA and GE in the early 1980 s as a technology demonstrator and is representative of a modern high bypass turbofan engine. The E(sup 3) flow field was calculated using the NASA Glenn ADPAC turbomachinery flow solver. Computations were performed for the low pressure compressor of the E(sup 3) for a Mach 0.8 cruise condition at 11,887 m assuming a standard warm day for three drop sizes and two drop distributions typically used in aircraft design and certification. Particle trajectory computations were made for water drop sizes of 5, 20, and 100 microns. Particle trajectory and ice shape predictions were made for a 20 micron Langmuir-D distribution and for a 92 mm Super-cooled Large Droplet (SLD) distribution with and without splashing effects for a Liquid Water Content (LWC) of 0.3 g/cu m and an icing time of 30 min. The E3 fan and spinner combination proved to be an effective ice removal mechanism as they removed greater than 36 percent of the mass entering the inlet for the icing cases. The maximum free stream catch fraction for the fan and spinner combination was 0.60 while that on the elements downstream of the fan was 0.03. The non-splashing trajectory and collection efficiency results showed that as drop size increased impingement rates increased on the spinner and fan leaving less mass to impinge on downstream components. The SLD splashing case yielded more mass downstream of the fan than the SLD non-splashing case due to mass being splashed from the upstream inlet lip, spinner and fan components. The ice shapes generated downstream of the fan were either small or nonexistent due to the small available mass and evaporation except for the 92 m SLD splashing case. Relatively large ice shapes were predicted for internal guide vane #1 and rotor #1 for the 92 m SLD splashing case due to re-impingement of splashed mass.

Bidwell, Colin S.↗

NASA NTRS2010

Using Leaf Chlorophyll to Parameterize Light-Use-Efficiency Within a Thermal-Based Carbon, Water and Energy Exchange Model

Chlorophylls absorb photosynthetically active radiation and thus function as vital pigments for photosynthesis, which makes leaf chlorophyll content (C(sub ab) useful for monitoring vegetation productivity and an important indicator of the overall plant physiological condition. This study investigates the utility of integrating remotely sensed estimates of C(sub ab) into a thermal-based Two-Source Energy Balance (TSEB) model that estimates land-surface CO2 and energy fluxes using an analytical, light-use-efficiency (LUE) based model of canopy resistance. The LUE model component computes canopy-scale carbon assimilation and transpiration fluxes and incorporates LUE modifications from a nominal (species-dependent) value (LUE(sub n)) in response to short term variations in environmental conditions, However LUE(sub n) may need adjustment on a daily timescale to accommodate changes in plant phenology, physiological condition and nutrient status. Day to day variations in LUE(sub n) were assessed for a heterogeneous corn crop field in Maryland, U,S.A. through model calibration with eddy covariance CO2 flux tower observations. The optimized daily LUE(sub n) values were then compared to estimates of C(sub ab) integrated from gridded maps of chlorophyll content weighted over the tower flux source area. The time continuous maps of daily C(sub ab) over the study field were generated by focusing in-situ measurements with retrievals generated with an integrated radiative transfer modeling tool (accurate to within +/-10%) using at-sensor radiances in green, red and near-infrared wavelengths acquired with an aircraft imaging system. The resultant daily changes in C(sub ab) within the tower flux source area generally correlated well with corresponding changes in daily calibrated LUE(sub n) derived from the tower flux data, and hourly water, energy and carbon flux estimation accuracies from TSEB were significantly improved when using C(sub ab) for delineating spatio-temporal variations in LUE(sub n). The results demonstrate the synergy between thermal infrared and shortwave reflective wavebands in producing valuable remote sensing data for operational monitoring of carbon and water fluxes.

Houlborg, Rasmus↗

NASA NTRS1985

Probabilistic Structural Analysis Theory Development

The objective of the Probabilistic Structural Analysis Methods (PSAM) project is to develop analysis techniques and computer programs for predicting the probabilistic response of critical structural components for current and future space propulsion systems. This technology will play a central role in establishing system performance and durability. The first year's technical activity is concentrating on probabilistic finite element formulation strategy and code development. Work is also in progress to survey critical materials and space shuttle mian engine components. The probabilistic finite element computer program NESSUS (Numerical Evaluation of Stochastic Structures Under Stress) is being developed. The final probabilistic code will have, in the general case, the capability of performing nonlinear dynamic of stochastic structures. It is the goal of the approximate methods effort to increase problem solving efficiency relative to finite element methods by using energy methods to generate trial solutions which satisfy the structural boundary conditions. These approximate methods will be less computer intensive relative to the finite element approach.

Burnside, O. H.↗

NASA NTRS1982

Random element method for numerical modeling of diffusional processes

The random element method is a generalization of the random vortex method that was developed for the numerical modeling of momentum transport processes as expressed in terms of the Navier-Stokes equations. The method is based on the concept that random walk, as exemplified by Brownian motion, is the stochastic manifestation of diffusional processes. The algorithm based on this method is grid-free and does not require the diffusion equation to be discritized over a mesh, it is thus devoid of numerical diffusion associated with finite difference methods. Moreover, the algorithm is self-adaptive in space and explicit in time, resulting in an improved numerical resolution of gradients as well as a simple and efficient computational procedure. The method is applied here to an assortment of problems of diffusion of momentum and energy in one-dimension as well as heat conduction in two-dimensions in order to assess its validity and accuracy. The numerical solutions obtained are found to be in good agreement with exact solution except for a statistical error introduced by using a finite number of elements, the error can be reduced by increasing the number of elements or by using ensemble averaging over a number of solutions.

Ghoniem, A. F.↗

NASA NTRS2010

U.S. Air Force Research Laboratory's Need for Flow Physics and Control With Applications Involving Aero-Optics and Weapon Bay Cavities

To develop New Flow Control Techniques: a) Knowledge of the Flow Physics with and without control. b) How does Flow Control Effect Flow Physics (What Works to Optimize the Design?). c) Energy or Work Efficiency of the Control Technique (Cost - Risk - Benefit Analysis). d) Supportability, e.g. (size of equipment, computational power, power supply) (Allows Designer to include Flow Control in Plans).

Schmit, Ryan↗

NASA NTRS1984

Effects of aircraft and flight parameters on energy-efficient profile descents in time-based metered traffic

Concepts to save fuel while preserving airport capacity by combining time based metering with profile descent procedures were developed. A computer algorithm is developed to provide the flight crew with the information needed to fly from an entry fix to a metering fix and arrive there at a predetermined time, altitude, and airspeed. The flight from the metering fix to an aim point near the airport was calculated. The flight path is divided into several descent and deceleration segments. Descents are performed at constant Mach numbers or calibrated airspeed, whereas decelerations occur at constant altitude. The time and distance associated with each segment are calculated from point mass equations of motion for a clean configuration with idle thrust. Wind and nonstandard atmospheric properties have a large effect on the flight path. It is found that uncertainty in the descent Mach number has a large effect on the predicted flight time. Of the possible combinations of Mach number and calibrated airspeed for a descent, only small changes were observed in the fuel consumed.

Dejarnette, F. R.↗

NASA NTRS2017

Computational Study of Combustor-Turbine Interactions

The Open National Combustion Code (OpenNCC) is applied to the simulation of a realisticcombustor configuration [Energy Efficient Engine (E(exp. 3))] in order to investigate the unsteady flow fields inside the combustor and around the first stage stator of a high pressure turbine (HPT). We consider one-twelfth (24 degrees) of the full annular E(exp. 3) combustor with three different geometries of the combustor exit: one without the vane, and two others with the vane set at different relative positions in relation to the fuel nozzle (clocking). Although it is common to take the exit flow profiles obtained by separately simulating the combustor and then feed it as the inflow profile when modeling the HPT, our studies show that the unsteady flow fields are influenced by the presence of the vane as well as clocking. More importantly, the characteristics (e.g., distribution and strength) of the high temperature spots (i.e., hot-streaks) appearing on the vane significantly alters. This indicates the importance of simultaneously modeling both the combustor and the HPT to understand the mechanics of the unsteady formulation of hot-streaks.

turbines↗

NASA NTRS2017

Computational Study of Combustor-Turbine Interactions

The Open National Combustion Code (OpenNCC) is applied to the simulation of a realisticcombustor configuration (Energy Efficient Engine (E3)) in order to investigate the unsteady flow fields inside the combustor and around the first stage stator of a high pressure turbine (HPT). We consider one-twelfth (24 degrees) of the full annular E3 combustor with three different geometries of the combustor exit: one without the vane, and two others with the vane set at different relative positions in relation to the fuel nozzle (clocking). Although it is common to take the exit flow profiles obtained by separately simulating the combustor and then feed it as the inflow profile when modeling the HPT, our studies show that the unsteady flow fields are influenced by the presence of the vane as well as clocking. More importantly, the characteristics (e.g., distribution and strength) of the high temperature spots (i.e., hot-streaks) appearing on the vane significantly alters. This indicates the importance of simultaneously modeling both the combustor and the HPT to understand the mechanics of the unsteady formulation of hot-streaks.

turbines↗

NASA NTRS1980

Analytical investigation of efficiency and performance limits in klystron amplifiers using multidimensional computer programs; multi-stage depressed collectors; and thermionic cathode life studies

An extensive parametric investigation was performed of the extraction of energy in output gaps of klystron amplifiers, using 3-D computer programs. Due to complexity of the program which used a hydrodynamic, axially and radially deformable disk ring model and the resulting long computing time, the investigation was limited to the output gap, by far the most important and difficult part of the klystron interaction. Results show that, for a confined flow focused beam throughout the penultimate cavity, radial velocities remain very small and the beam is highly laminar. It was, therefore, concluded that possible errors resulting from treating only the output cavity in 3-D would remain small.

Kosmahl, H. G.↗

NASA NTRS1989

Actuator placement by degree of controllability including the effect of actuator mass

Various concepts of the degree of controllability (DOC) have been previously developed for the purpose of choosing actuator locations in the control of large flexible spacecraft. A perturbation technique is presented to efficiently account for the actuator mass in the computation of the fuel-optimal, time-optimal, and energy-optimal DOC definitions. Methods are developed for computing each of the three DOCs, when the mass of the actuator is nonnegligible. The energy-optimal DOC is employed to find optimal actuator locations for a large spacecraft under study by the NASA Langley Research Center. The mass of the actuator is seen to have a significant effect on the optimal actuator locations and is shown to spread the actuator locations more evenly for large mass actuators. Results indicate that when the actuator mass is large when compared to the structural mass it should be included in selecting actuator locations.

Longman, R. W.↗