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Results for “transition state analogs”

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 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS2004

DNA in a Tunnel: A Comfy Spot for Recognition - or -The Structure of BsoBI Complexed with DNA. What can we Learn about Function via Structure Determination and how can this be Applied to Bone or Muscle Biology?

The structure and function of a biologically active molecule are related. To understand its function, it is necessary (but not always sufficient) to know the structure of the molecule. There are many ways of relating the molecular function with the structure. Mutation analysis can identify pertinent amino acids of an enzyme, or alternatively structure comparison of the of two similar molecules with different function may lead to understanding which parts are responsible for a functional aspect, or a series of "structural cartoons" - enzyme structure, enzyme plus substrate, enzyme with transition state analog, and enzyme with product - may give insight in the function of a molecule. As an example we will discuss the structure and function of the restriction enzyme BsoBI from Bacillus stearothemzophilus in complex with its cognate DNA. The enzyme forms a unique complex with DNA in that it completely encircles the DNA. The structure reveals the enzyme-DNA contacts, how the DNA is distorted compared with the canonical forms, and elegantly shows how two distinct DNA sequences can be recognized with the same efficiency. Based on the structure we may also propose a hypothesis how the enzymatic mechanism works. The knowledge gained thru studies such as this one can be used to alter the function by changing the molecular structure. Usually this is done by design of inhibitors specifically active against and fitting into an active site of the enzyme of choice. In the case of BsoBI one of the objectives of the study was to alter the enzyme specificity. In bone biology there are many candidates available for molecular study in order to explain, alter, or (temporarily) suspend activity. For example, the understanding of a pathway that negatively regulates bone formation may be a good target for drug design to stimulate bone formation and have good potential as the basis for new countermeasures against bone loss. In principle the same approach may aid muscle atrophy, radiation damage, immune response changes and other risks identified for long-duration Space travel.

vanderWoerd, Mark↗
NASA NTRS1992

Algorithmic improvements for simulator motion drive

Contemporary simulator motion drive algorithms typically are designed in an analog (continuous) environment, but are implemented in a digital (discrete) environment. The intended continuous system, specified as frequency domain (Laplace transform) transfer functions, may not be represented properly by the algorithms used for digital implementation. The motion drive software in use with the Vertical Motion Simulator at Ames Research Center was investigated recently; the original algorithms (Euler) were changed to a state transition method. Comparison of the frequency responses of the original and new implementations showed that the state transition method more closely approximates the desired analog responses. In addition, test pilots who evaluated both implementations preferred the motions generated with the state transition method over those generated with the Euler integration method.

Laforce, Soren↗
NASA NTRS1987

A theoretical study of the excited states of Ag3

Recently there was considerable interest in the properties and reactivities of small metal clusters. However, for the transition metal trimers, gas phase spectroscopy exists only for Cu3. Calculations are reported for the excited states of the Ag3 molecule. The excitation energies, geometries, derived harmonic frequencies, and transition moments are presented. The electronic structure of these states is very similar to the analogous states of Cu3. From the VCI wave functions transition moments were calculated between each of the Rydberg excited states and the ground state for an equilateral triangle geometry with R sub Ag-Ag = 5.3 a sub 0. One state was computed for the configuration 4d29 5sa sup prime 2 sub 1 5se sup prime 1 sub x 5se sup prime 1 sub y. This configuration was considered since the corresponding configuration for Cu3 is low-lying. Calculations were carried out for a quartet wavefunction in which the 4d hole was localized on the central Ag atom. The spectrum for Ag3 is expected to be simpler than for Cu3 since the 5s2 4d9 states are shifted to higher energy.

Walch, Stephen P.↗
NASA NTRS1989

Theoretical study of metal noble-gas positive ions

Theoretical calculations have been performed to determine the spectroscopic constant for the ground and selected low-lying electronic states of the transition-metal noble-gas ions Var(+), FeAr(+), CoAr(+), CuHe(+), CuAr(+), and CuKr(+). Analogous calculations have been performed for the ground states of the alkali noble-gas ions LiAr(+), LiKr(+), NaAr(+), and KAr(+) and the alkaline-earth noble-gas ion MgAr(+) to contrast the difference in binding energies between the simple and transition-metal noble-gas ions. The binding energies increase with increasing polarizability of the noble-gas ions, as expected for a charge-induced dipole bonding mechanism. It is found that the spectroscopic constants of the X 1Sigma(+) states of the alkali noble-gas ions are well described at the self-consistent field level. In contrast, the binding energies of the transition-metal noble-gas ions are substantially increased by electron correlation.

Bauschlicher, Charles W., Jr.↗
NASA NTRSDate not supplied

A Numerical Method for Computing the State Transition Matrix Using Poincare Integral Invariants

The Poincare integral invariants describe the volumes of sets in Hamiltonian phase space. We use these invariants to derive a new numerical procedure for obtaining the state transition matrix (STM), which can be applied to both conservative and nonconservative systems. The method is analogous to a finite difference approximation of the STM, where perturbed states are numerically propagated along with the reference trajectory. We discuss the mathematical similarities between this new STM and existing methods, show numerical results for orbital motion and uncertainty propagation, and discuss new insights afforded by the Hamiltonian properties of phase flow.

state transition matrix↗
NASA NTRS2009

Spaceflight Sensorimotor Analogs: Simulating Acute and Adaptive Effects

Adaptive changes in sensorimotor function during spaceflight are reflected by spatial disorientation, motion sickness, gaze destabilization and decrements in balance, locomotion and eye-hand coordination that occur during and following transitions between different gravitational states. The purpose of this study was to conduct a meta-synthesis of data from spaceflight analogs to evaluate their effectiveness in simulating adaptive changes in sensorimotor function. METHODS. The analogs under review were categorized as either acute analogs used to simulate performance decrements accompanied with transient changes, or adaptive analogs used to drive sensorimotor learning to altered sensory feedback. The effectiveness of each analog was evaluated in terms of mechanisms of action, magnitude and time course of observed deficits compared to spaceflight data, and the effects of amplitude and exposure duration. RESULTS. Parabolic flight has been used extensively to examine effects of acute variation in gravitational loads, ranging from hypergravity to microgravity. More recently, galvanic vestibular stimulation has been used to elicit acute postural, locomotor and gaze dysfunction by disrupting vestibular afferents. Patient populations, e.g., with bilateral vestibular loss or cerebellar dysfunction, have been proposed to model acute sensorimotor dysfunction. Early research sponsored by NASA involved living onboard rotating rooms, which appeared to approximate the time course of adaptation and post-exposure recovery observed in astronauts following spaceflight. Exposure to different bed-rest paradigms (6 deg head down, dry immersion) result in similar motor deficits to that observed following spaceflight. Shorter adaptive analogs have incorporated virtual reality environments, visual distortion paradigms, exposure to conflicting tilt-translation cues, and exposure to 3Gx centrifugation. As with spaceflight, there is considerable variability in responses to most of the analogs reviewed. DISCUSSION. A true ground-based flight analog for sensorimotor function is not feasible. A combination of flight analogs; however, can be used to selectively mimic different aspects of the spaceflight-induced sensorimotor performance decrements.

Taylor, Laura C.↗
NASA NTRS1994

Surface ices in the outer solar system

Planetary volatile inventories are products of several factors: (1) condensation-accretion of pre-planetary material which determines the bulk volatile inventory; (2) energy history of a planet, including timing, causes, and mechanisms of degassing; (3) the volatile sinks, including temporary, long term, and permanent; and (4) external processes operating on the volatile inventory. Information regarding the current surface compositions provide insight into both internal and surface-atmosphere evolutionary history. Our discussion focuses upon the surface composition of outer solar system planets and satellites as determined by spacecraft and telescopic spectral observations. We provide a review and an update of the recent work by Cruikshank and Brown that includes more recent observations and interpretations. In the context of formation and evolution of solar system bodies, the interesting ices typically considered are simple molecules formed from elements having high cosmic abundances. These mainly include ices of H2O, NH3, SO2, H2S, CH4, CO, CO2, and N2. In the solid state, these ices have vibrational spectral features, analogous to their gaseous counterparts but rotational transitions are quenched, that lie in the near- and mid-infrared. The overtone and combination modes, occurring in the visible and near-IR region, are of particular importance as standard observational techniques used to identify these ices rely upon reflected solar energy. Table I summarizes the ices found on various bodies in the outer solar system. H2O is most abundant surface material in the inner and middle regions while more volatile species appear to dominate surfaces in the outermost edge of the outer solar system.

Roush, Ted L.↗
NASA NTRS1972

Solid-solid phase transitions determined by differential scanning calorimetry.

Data are presented to show that tris(hydroxymethyl)acetic acid, monochloropentaerythritol, monofluoropentaerythritol, difluoropentaerythritol, monoaminopentaerythritol, and diaminopentaerythritol exhibit solid-state transitions to a plastic crystalline state. Transitional enthalpies in many of these substances are lower than might be expected by analogy with related structures, suggesting that some configurational contributions to their entropy increments have been inhibited.

Murrill, E.↗
NASA NTRS1984

On the Kelvin-Helmholtz instabilities of supersonic shear layers

Analytical consideration is given to a Kelvin-Helmholtz instability in a finite width supersonic shear layer with linear and sinusoidal velocity profiles in the transition region. An analogy is explored between the pressure perturbation and the bound and scattering wave states of the one-dimensional Schroedinger equation. A numerical model is obtained for generating contour maps of the real and imaginary parts of the perturbation frequency in the (A,B)-plane. A comparison is made between the numerical results and analytical expressions derived for very small Mach numbers. Two unstable regimes are characterized in the (A,B)-plane. The method is concluded useful for both laboratory and astrophysics problems.

Choudhury, S. R.↗
NASA NTRS2001

Tentative Identification of Interstellar CS by UV Absorption in the C-X Transition

Current chemical models of translucent clouds imply that sulfur is depleted with respect to its average abundance in diffuse clouds as determined by Morton (1975 ApJ,197, 85) by factors exceeding 10. Existing gigahertz emission observations yield sizable uncertainties in the column densities to background stars, and attempts to measure column densities of CS in the lines-of-sight to various stars through the absorption in the A-X (0,0) electronic transition near 257.6 nm have been unsuccessful. CS dissociates primarily through discrete absorptions into predissociating states. In analogy with CO the strongest of these is the C-X band found near 140.0 nm. We report the tentative identification of the C-X band of CS in the interstellar spectra of HD 24398 (zeta Per), HD 148184 (chi Oph), and HD 154368. The estimated column densities will be compared to the predictions of prevailing chemical models.

Smith, Andrew↗
NASA NTRS1979

Optimization of multiple flyby trajectories

A procedure has been developed which minimizes total delta-V (instantaneous velocity change) for a multiple flyby trajectory with constraints on flyby altitude and orientation. The solution is found by varying the locations of maneuver points between each flyby to minimize the delta-Vs at the maneuver points. Each trajectory segment connecting consecutive maneuver points is found by solving an N-body analog to Lambert's problem. Multiconic techniques are used for trajectory propagation and for computation of the state transition matrix. The constrained parameter optimization problem is converted to an unconstrained problem by means of penalty functions and then solved with a quasi-Newton algorithm utilizing analytic first derivatives. This procedure has been successfully applied to Galileo satellite tour trajectories.

Damario, L. A.↗
NASA NTRS2018

Climate Modeling of a Potential Exovenus

The planetary mass and radius sensitivity of exoplanet discovery capabilities has reached into the terrestrial regime. The focus of such investigations is to search within the Habitable Zone where a modern Earth-like atmosphere may be a viable comparison. However, the detection bias of the transit and radial velocity methods lies close to the host star where the received flux at the planet may push the atmosphere into a runaway greenhouse state. One such exoplanet discovery, Kepler-1649b, receives a similar flux from its star as modern Venus does from the Sun, and so was categorized as a possible exoVenus. Here we discuss the planetary parameters of Kepler-1649b in relation to Venus to establish its potential as a Venus analog. We utilize the general circulation model ROCKE-3D to simulate the evolution of the surface temperature of Kepler-1649b under various assumptions, including relative atmospheric abundances. We show that in all our simulations the atmospheric model rapidly diverges from temperate surface conditions toward a runaway greenhouse with rapidly escalating surface temperatures. We calculate transmission spectra for the evolved atmosphere and discuss these spectra within the context of the James Webb Space Telescope Near-Infrared Spectrograph capabilities. We thus demonstrate the detectability of the key atmospheric signatures of possible runaway greenhouse transition states and outline the future prospects of characterizing potential Venus analogs.

Astrobiology↗
NASA NTRS2018

Climate Modeling of a Potential ExoVenus

The planetary mass and radius sensitivity of exoplanet discovery capabilities has reached into the terrestrial regime. The focus of such investigations is to search within the Habitable Zone where a modern Earth-like atmosphere maybe a viable comparison. However, the detection bias of the transit and radial velocity methods lies close to the host star where the received flux at the planet may push the atmosphere into a runaway greenhouse state. One such exoplanet discovery, Kepler-1649b, receives a similar flux from its star as modern Venus does from the Sun, and so was categorized as a possible exoVenus. Here we discuss the planetary parameters of Kepler-1649b in relation to Venus to establish its potential as a Venus analog. We utilize the general circulation model ROCKE-3D (Resolving Orbital and Climate Keys of Earth and Extraterrestrial Environments with Dynamics) to simulate the evolution of the surface temperature of Kepler-1649b under various assumptions, including relative atmospheric abundances. We show that in all our simulations the atmospheric model rapidly diverges from temperate surface conditions toward a runaway greenhouse with rapidly escalating surface temperatures. We calculate transmission spectra for the evolved atmosphere and discuss these spectra within the context of the James Webb Space Telescope Near-Infrared Spectrograph capabilities. We thus demonstrate the detectability of the key atmospheric signatures of possible runaway greenhouse transition states and outline the future prospects of characterizing potential Venus analogs.

Astrobiology↗
NASA NTRSDate not supplied

Extended Duration: The SIRIUS 21 Crew Perspective

The SIRIUS (Scientific International Research In a Unique terrestrial Station) missions represent a collaborative effort between NASA and Russia’s Institute for Biomedical Problems (IBMP) to conduct a series of long duration isolation and confinement spaceflight analog missions. Three missions of 17-day, 4-month, and 8-month duration (SIRIUS 17, 19, and 21) have been completed at IBMP’s Ground-Based Experimental Complex / Nazemnyy eksperimental'nyy kompleks (NEK) in Moscow, Russia. The international SIRIUS 21 crew comprising representatives from the United States, United Arab Emirates and Russia recently completed the 8-month analog lunar mission. The extended duration mission included simulated lunar transit, orbital, and surface operations with corresponding deep space communication delay, during which the crew participated in nearly 70 studies, eight of which were sponsored by NASA’s Human Research Program. The studies examined the effect of isolation and confinement on the behavioral health of research subjects, and investigated medical countermeasures, team performance, crew dynamics, crew autonomy, food system risks, consequences of confinement and associated physiological stressors. SIRIUS 21 crewmembers also participated in operational tasks such as Rover and CubeSat assembly, simulated lunar sample assessment, VR activities, robotic arm training, environmental systems monitoring, exercise, greenhouse maintenance and 3D printing. Communication with Mission Control was limited to 30-minute periods every two hours. Since access to the internet and email was restricted, simulated ground support provided the Crew’s primary source of daily news and mission information. This panel discussion will include presentations from the US SIRIUS 21 crewmembers – William Brown and Ashley Kowalski – about their experience participating in the mission and science. A facilitated question and answer session will follow with attendees encouraged to ask questions and join in discussion with the SIRIUS 21 crewmembers about their experiences. William Brown came to SIRIUS 21 with experience spread across multiple industries, including the military, defense contracting, healthcare consulting, software engineering, and logistics. He has lived in the Middle East, Central Asia, and Russia. A former Boren Scholar, Brown is fluent in Russian. He holds a Master of International Business degree from the University of South Carolina’s Darla Moore School of Business. Prior to that, he earned a bachelor’s degree in Russian language, literature, and culture from the University of South Carolina. There, he also completed additional undergraduate coursework in computer science. Ashley Kowalski is a Project Leader in The Aerospace Corporation’s International Partnerships Department, where she works with, represents, and provides technical support to the the U.S. Space Force Space Systems Command International Affairs (SSC/IA) office. Through her numerous national and international assignments (Russia, China, and Germany), she has worked on topics related to international space systems, national security space systems, civil systems (including human spaceflight and civil launch projects), space policy, satellite industry analysis, and satellite manufacturing start-ups. She is proficient in Russian and German, and fluent in Polish. Kowalski received her Bachelor of Science and Master of Science degrees in mechanical and aerospace engineering from George Washington University in 2011 and 2012, respectively.

S. E. Whiting↗
NASA NTRS1988

Theoretical spectrum of AlN

Theoretical spectroscopic constants and radiative lifetimes are presented for the low-lying electronic states of AlN and AlN(+). The ground state of AlN is predicted to be X 3Pi, in agreement with earlier theoretical calculations, but the A 3Pi- state is extremely low-lying. The near degeneracy of these states is analogous to the situation for Al2 and implies that sigma and pi bonds are of nearly equal strength. The 3Pi - 3Pi AlN band system observed in emission is assigned as the C 3Pi - X 3Pi transition. The C 3Pi radiative lifetime is estimated as 151, 163, and 175 ns for v-prime = 0, 1, 2 respectively. These lifetimes may be significantly shortened by dissociation by the (1) 5Pi stated. The calculated D(e) of 2.35 eV for the ground state is about half that of the isovalent BN molecule. Thus the bonding in AlN is significantly weaker than for BN owing to the smaller overlaps of the valence orbitals.

Langhoff, Stephen R.↗
NASA NTRS1975

Large Angle Satellite Attitude Maneuvers

Two methods are proposed for performing large angle reorientation maneuvers. The first method is based upon Euler's rotation theorem; an arbitrary reorientation is ideally accomplished by rotating the spacecraft about a line which is fixed in both the body and in space. This scheme has been found to be best suited for the case in which the initial and desired attitude states have small angular velocities. The second scheme is more general in that a general class of transition trajectories is introduced which, in principle, allows transfer between arbitrary orientation and angular velocity states. The method generates transition maneuvers in which the uncontrolled (free) initial and final states are matched in orientation and angular velocity. The forced transition trajectory is obtained by using a weighted average of the unforced forward integration of the initial state and the unforced backward integration of the desired state. The current effort is centered around practical validation of this second class of maneuvers. Of particular concern is enforcement of given control system constraints and methods for suboptimization by proper selection of maneuver initiation and termination times. Analogous reorientation strategies which force smooth transition in angular momentum and/or rotational energy are under consideration.

Cochran, J. E.↗
NASA NTRS1985

Heat transfer and fluid mechanics measurements in transitional boundary layer flows

Experimental results are presented to document hydrodynamic and thermal development of flat-plate boundary layers undergoing natural transition. Local heat transfer coefficients, skin friction coefficients and profiles of velocity, temperature and Reynolds normal and shear stresses are presented. A case with no transition and transitional cases with 0.68% and 2.0% free-stream disturbance intensities were investigated. The locations of transition are consistent with earlier data. A late-laminar state with significant levels of turbulence is documented. In late-transitional and early-turbulent flows, turbulent Prandtl number and conduction layer thickness values exceed, and the Reynolds analogy factor is less than, values previously measured in fully turbulent flows.

Wang, T.↗