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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
NASA NTRS1979

Eigenvalues and eigenvectors for hybrid coordinate equations of motion for flexible spacecraft

The eigenvalues and eigenvectors of a system of linear time-invariant equations describing the attitude motion of flexible spacecraft in terms of hybrid coordinates are characterized in terms of literal expressions by using peculiar properties of the system parameter matrices. For the undamped case the eigenvalues are localized in terms of inertial matrices and modal parameters. A procedure for calculating the eigenvectors is proposed whereby the eigenproblem associated with the original system of dimension (2N + 6) is reduced to that of a symmetric and positive definite matrix of dimension N with the zero-damping assumption. The eigenvectors for systems of large dimension are obtained explicitly in terms of a 3x1 matrix whose elements are available from a system of three algebraic equations, which is provided.

Ohkami, Y.↗
NASA NTRS1980

Equations of motion for coupled n-body systems

Computer program, developed to analyze spacecraft attitude dynamics, can be applied to large class of problems involving objects that can be simplified into component parts. Systems of coupled rigid bodies, point masses, symmetric wheels, and elastically flexible bodies can be analyzed. Program derives complete set of non-linear equations of motion in vectordyadic format. Numerical solutions may be printed out. Program is in FORTRAN IV for batch execution and has been implemented on IBM 360.

Frisch, H. P.↗
DOE OSTI2020

Frequency and Time Domain Nuclear-Electronic Orbital Equation-of-Motion Coupled Cluster Methods: Combination Bands and Electronic-Protonic Double Excitations

The accurate description of excited vibronic states is important for modeling a wide range of photoinduced processes. The nuclear-electronic orbital (NEO) approach, which treats specified protons on the same level as the electrons, can describe excited electronic-protonic states. Herein the multicomponent equation-of-motion coupled cluster with singles and doubles (NEO-EOM-CCSD) method and its time-domain counterpart, TD-NEO-EOM-CCSD, are developed and implemented. The application of these methods to the HCN molecule highlights their capabilities. These methods predict qualitatively reasonable energies and intensities for a combination band corresponding to simultaneous excitation of two vibrational modes, as well as an overtone. These methods also describe states with double excitation character, such as excited electronic-protonic states corresponding to the simultaneous excitation of an electron and a proton. The ability of the NEO-EOM-CCSD method and its time-dependent counterpart to describe combination bands, overtones, and double excitations will enable a wide range of photochemical applications.

Pavosevic, Fabijan↗
NASA NTRS1987

Use of the generalized transmission error in the equations of motion of gear systems

The vibratory excitation arising from a gear pair is widely recognized to be a consequence of the nonuniform transmission of motion by the gear pair. In the preceding paper in this issue, it is shown that a three-component transmission error is required to describe the nonuniform transmission of motion by bevel gears for vibration excitation characterization purposes. The expression for the three-component transmission error derived in that paper is combined in the present paper with an analysis of the mesh forces and mesh elasticity to yield an equation of constraint involving the six degree-of-freedom unknown vibratory displacements of the gear shaft centerliners, the three unknown components of the generalized force transmitted by the mesh, and the geometric deviations of the tooth running surfaces from perfect involute surfaces which are assumed known. This matrix equation can be combined with the equations of motion of a gear system to predict the vibratory response of the system to the generalized transmission error excitation arising from meshing gear pairs within the system.

Mark, W. D.↗
DOE OSTI2022

Real-time equation-of-motion CC cumulant and CC Green’s function simulations of photoemission spectra of water and water dimer

Newly developed coupled-cluster (CC) methods enable simulations of ionization potentials and spectral functions of molecular systems in a wide range of energy scales ranging from core-binding to valence. This paper discusses the results obtained with the real-time equation-of-motion CC cumulant (RT-EOM-CC) approach and CC Green’s function (CCGF) approaches in applications to the water and water dimer molecules. Here, we compare the ionization potentials obtained with these methods for the valence region with the results obtained with the coupled-cluster with singles, doubles, and perturbative triples formulation as a difference of energies for N and N – 1 electron systems. All methods show good agreement with each other. They also agree well with the experiment with errors usually below 0.1 eV for the ionization potentials. We also analyze unique features of the spectral functions, associated with the position of satellite peaks, obtained with the RT-EOM-CC and CCGF methods employing single and double excitations, as a function of the monomer OH bond length and the proton transfer coordinate in the dimer. Finally, we analyze the impact of the basis set effects on the quality of calculated ionization potentials and find that the basis set effects are less pronounced for the augmented-type sets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1950

Equations of Motion of a Rocket

In considering the motion of the rocket, at each instant of time only the state of those material particles which a t that instant are within the control surface passing through the exterior surface of the body of the rocket and the exit section of the nozzle shall be included. In order t o obtain the equations of motion of the rocket, the following procedure is used. An arbitrary but fixed instant of time is considered. A fictitious solid body is denoted by S with mass m, which would be obtained if the rocket at the instant t solidified and ceased giving off particles. The solid body S will not be homogeneous; in some of its parts, it will have the density of a metal and in other parts the density of a gas, and so forth. It shall be assumed that the fictitious solid body S is invariably fixed to the body of the rocket and from the instant t onwards (instant of solidification) moves together with the rocket. The momentum of the body S shall be denoted by Q.

Gantmacher, F. R.↗
DOE OSTI2024

Analytic Gradients for Equation-of-Motion Coupled Cluster with Single, Double, and Perturbative Triple Excitations

Understanding the process of molecular photoexcitation is crucial in various fields, including drug development, materials science, photovoltaics, and more. The electronic vertical excitation energy is a critical property, for example in determining the singlet-triplet gap of chromophores. However, a full understanding of excited-state processes requires additional explorations of the excited-state potential energy surface and electronic properties, which is greatly aided by the availability of analytic energy gradients. Owing to its robust high accuracy over a wide range of chemical problems, equation-of-motion coupled-cluster with single and double excitations (EOM-CCSD) is a powerful method for predicting excited state properties, and the implementation of analytic gradients of many EOM-CCSD (excitation energies, ionization potentials, electron attachment energies, etc.) along with numerous successful applications high- lights the flexibility of the method. In specific cases where a higher level of accuracy is needed or in more complex electronic structures, the inclusion of triple excitations becomes essential, for example, in the EOM-CCSD* approach of Saeh and Stanton. In this work, we derive and implement for the first time the analytic gradients of EOMEE-CCSD*, which also provides a template for analytic gradients of related ex- cited state methods with perturbative triple excitations. Here, the capabilities of analytic EOMEE-CCSD* gradients are illustrated by several representative examples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2024

Derivation of Equations of Motion and Model-based Control for 3D Rigid Body Approximation of LUVOIR

The Large UV/Optical/IR Surveyor (LUVOIR) is a conceptual space observatory under development by NASA Goddard Space Flight Center for the Astronomy and Astrophysics Decadal Survey. As with similar space telescopes, e.g., James Webb, this spacecraft will have ultra-stringent pointing stability requirements, i.e., on the order of miliarcseconds. Thus, the design of the LUVOIR attitude control system (ACS) may benefit from a model-based approach. In this document, we present an approximate model of the LUVOIR composed of two 3D rigid bodies connected by a 1-DOF rotary joint. From this model, we derive the nonlinear equations of motion, following the approach of Eric T. Stoneking [1], and linearize them about an arbitrary reference orientation. Using the subsequent state space representation, it is straightforward to compute a set of control gains (e.g., via the ”lqr” or ”place” commands in MATLAB). We conclude this memo with a comparison of our LQR approach with the existing PID slew controller designed by a former NASA intern.

William Bentz↗
NASA NTRS1989

Optimal trajectories for the Aeroassisted Flight Experiment. Part 2: Equations of motion in an inertial system

The determination of optimal trajectories for the aeroassisted flight experiment (AFE) is discussed. The AFE refers to the study of the free flight of an autonomous spacecraft, shuttle-launched and shuttle-recovered. Its purpose is to gather atmospheric entry environmental data for use in designing aeroassisted orbital transfer vehicles (AOTV). It is assumed that: (1) the spacecraft is a particle of constant mass; (2) the Earth is rotating with constant angular velocity; (3) the Earth is an oblate planet, and the gravitational potential depends on both the radial distance and the latitude (harmonics of order higher than four are ignored); and (4) the atmosphere is at rest with respect to the Earth. Under these assumptions, the equations of motion for hypervelocity atmospheric flight (which can be used not only for AFE problems, but also for AOT problems and space shuttle problems) are derived in an inertial system. Transformation relations are supplied which allow one to pass from quantities computed in an inertial system to quantities computed in an Earth-fixed system and vice versa.

Miele, A.↗
NASA NTRS1989

Optimal trajectories for the Aeroassisted Flight Experiment. Part 1: Equations of motion in an Earth-fixed system

The determination of optimal trajectories for the aeroassisted flight experiment (AFE) is discussed. The AFE refers to the study of the free flight of an autonomous spacecraft, shuttle-launched and shuttle-recovered. Its purpose is to gather atmospheric entry environmental data for use in designing aeroassisted orbital transfer vehicles (AOTV). It is assumed that: (1) the spacecraft is a particle of constant mass; (2) the Earth is rotating with constant angular velocity; (3) the Earth is an oblate planet, and the gravitational potential depends on both the radial distance and the latitude (harmonics of order higher than four are ignored); and (4) the atmosphere is at rest with respect to the Earth. Under these assumptions, the equations of motion for hypervelocity atmospheric flight (which can be used not only for AFE problems, but also for AOT problems and space shuttle problems) are derived in an Earth-fixed system. Transformation relations are supplied which allow one to pass from quantities computed in an Earth-fixed system to quantities computed in an inertial system, and vice versa.

Miele, A.↗
DOE OSTI2024

Robust Tensor Hypercontraction of the Particle–Particle Ladder Term in Equation-of-Motion Coupled Cluster Theory

One method of representing a high-rank tensor as a (hyper-)product of lower-rank tensors is the tensor hypercontraction (THC) method of Hohenstein et al. This strategy has been found to be useful for reducing the polynomial scaling of coupled-cluster methods by representation of a four-dimensional tensor of electron-repulsion integrals in terms of five two-dimensional matrices. Pierce et al. have already shown that the application of a robust form of THC to the particle–particle ladder (PPL) term reduces the cost of this term in couple-cluster singles and doubles (CCSD) from O(N 6 ) to O(N 5 ) with negligible errors in energy with respect to the density-fitted variant. In this work, we have implemented the least-squares variant of THC (LS-THC) which does not require a nonlinear tensor factorization, including the robust form (R-LS-THC), for the calculation of the excitation and electron attachment energies using equation-of-motion coupled cluster methods EOMEE-CCSD and EOMEA-CCSD, respectively. We have benchmarked the effect of the R-LS-THC-PPL approximation on excitation energies using the comprehensive QUEST database and the accuracy of electron attachment energies using the NAB22 database. Here, we find that errors on the order of 1 meV are achievable with a reduction in total calculation time of approximately 5x.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1980

Generic multi-body formulation of heavy lift airship equations of motion

This paper describes the formulation of a comprehensive set of equations which describe the dynamic behavior of a generic heavy lift airship (HLA). They are being used in a digital computer simulation to investigate the response dynamics and flying qualities of HLAs operating with various payloads in a variety of operational environments. A key feature is the separate treatment of each component body making up the HLA. This allows the analyst to vary the configuration (e.g., number of lift-propulsion units, presence or absence of slung payload, etc.) without rewriting the equations. It further provides measures of key structural and control loads acting on the HLA and eases the task of modeling wind disturbances.

Ringland, R. F.↗
NASA NTRS1982

Nonlinear equations of motion for Landau resonance interactions with a whistler mode wave

A simple set of equations is presented for the description of the cyclotron averaged motion of Landau resonant particles in a whistler mode wave propagating at an angle to the static magnetic field. A comparison is conducted of the wave magnetic field and electric field effects for the parameters of the magnetosphere, and the parameter ranges for which the wave magnetic field effects would be negligible are determined. It is shown that the effect of the wave magnetic field can be neglected for low pitch angles, high normal wave angles, and/or high normalized wave frequencies.

Inan, U. S.↗
DOE OSTI2026

Reduced-Cost Four-Component Relativistic Double Ionization Potential Equation-of-Motion Coupled-Cluster Approaches with 4-Hole–2-Particle Excitations and Three-Body Clusters

The double ionization potential (DIP) equation-ofmotion (EOM) coupled-cluster (CC) method with 4-hole−2- particle (4h-2p) excitations on top of the CC with singles, doubles, and triples calculation, abbreviated as DIP-EOMCCSDT(4h-2p), along with its perturbative DIP-EOMCCSD(T)(a)(4h-2p) approximation, are extended to a relativistic four-component (4c) framework. In addition, we introduce and test a new computationally practical DIP-EOMCC approach, which we call DIPEOMCCSD( T)(ã)(4h-2p), that approximates the treatment of 4h- 2p correlations within the DIP-EOMCCSD(T)(a)(4h-2p) method and reduces the $\mathcal{N}$ 8 scaling characterizing DIP-EOMCCSDT(4h- 2p) and DIP-EOMCCSD(T)(a)(4h-2p) to $\mathcal{N}$ 7 with the system size $\mathcal{N}$. Further improvements in computational efficiency are obtained using the frozen natural spinor (FNS) approximation to reduce the numbers of unoccupied spinors entering the correlated steps of the DIP-EOMCC calculations according to a well-defined occupation-number-based threshold. The resulting 4c-FNS-DIPEOMCC approaches are used to compute DIPs for the series of inert gas atoms from argon to radon as well as the vertical DIPs in Cl 2 , Br 2 , HBr, and HI, which have been experimentally examined in the past. We demonstrate that, when using complete basis set extrapolations and FNS truncation threshold of 10 −4.5 , the 4c-FNS-DIP-EOMCCSD(T)(ã)(4h-2p) calculations are capable of predicting DIPs in agreement with experimental data, improving upon their nonrelativistic and spin-free scalar-relativistic counterparts, particularly when examining DIPs characterized by stronger spin−orbit coupling effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1971

On the integrability cases of the equation of motion for a satellite in an axially symmetric gravitational field.

Investigation of two cases of integrability of a second-order differential equation describing the projection of an axisymmetric satellite orbit on to a plane perpendicular to the rotation axis. It is demonstrated that for these two cases the integration can be carried out either by quadratures or reduced to a first-order differential equation. Analytical and physical properties are expressed, and it is shown that the equation can be derived from the classical plane eikonal equation of geometric optics.

Ghaffari, A.↗