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At least 91 records · Page 5

Improved techniques for outgoing wave variational principle calculations of converged state-to-state transition probabilities for chemical reactions

Improved techniques and well-optimized basis sets are presented for application of the outgoing wave variational principle to calculate converged quantum mechanical reaction probabilities. They are illustrated with calculations for the reactions D + H2 yields HD + H with total angular momentum J = 3 and F + H2 yields HF + H with J = 0 and 3. The optimization involves the choice of distortion potential, the grid for calculating half-integrated Green's functions, the placement, width, and number of primitive distributed Gaussians, and the computationally most efficient partition between dynamically adapted and primitive basis functions. Benchmark calculations with 224-1064 channels are presented.

Mielke, Steven L.↗

State-to-state rates for the D + H2(v = 1, j = 1) yield HD(v-prime, j-prime) + H reaction - Predictions and measurements

A fully quantal wavepacket approach to reactive scattering in which the best available H3 potential energy surface was used enabled a comparison with experimentally determined rates for the D + H2(v = 1, j = 1) yield HD(v-prime = 0, 1, 2; j-prime) + H reaction at significantly higher total energies (1.4 to 2.25 electron volts) than previously possible. The theoretical results are obtained over a sufficient range of conditions that a detailed simulation of the experiment was possible, thus making this a definitive comparison of experiment and theory. Good to excellent agreement is found for the vibrational branching ratios and for the rotational distributions within each product vibrational level. However, the calculated rotational distributions are slightly hotter than the experimentally measured ones.

Neuhauser, Daniel↗

The state of the-state-of-the-art in mass storage technology

In the last couple years, there has been an abnormal amount of interest and activity in the automated mass storage application area. At Convex we have been heavily involved in some of these efforts. Some of our experiences are described and the trends that are occurring in this industry are also discussed.

Lancaster, Dale↗

State-to-State Internal Energy Relaxation Following the Quantum-Kinetic Model in DSMC

A new model for chemical reactions, the Quantum-Kinetic (Q-K) model of Bird, has recently been introduced that does not depend on macroscopic rate equations or values of local flow field data. Subsequently, the Q-K model has been extended to include reactions involving charged species and electronic energy level transitions. Although this is a phenomenological model, it has been shown to accurately reproduce both equilibrium and non-equilibrium reaction rates. The usefulness of this model becomes clear as local flow conditions either exceed the conditions used to build previous models or when they depart from an equilibrium distribution. Presently, the applicability of the relaxation technique is investigated for the vibrational internal energy mode. The Forced Harmonic Oscillator (FHO) theory for vibrational energy level transitions is combined with the Q-K energy level transition model to accurately reproduce energy level transitions at a reduced computational cost compared to the older FHO models.

Liechty, Derek S.↗

Fault-Tolerant Coding for State Machines

Two reliable fault-tolerant coding schemes have been proposed for state machines that are used in field-programmable gate arrays and application-specific integrated circuits to implement sequential logic functions. The schemes apply to strings of bits in state registers, which are typically implemented in practice as assemblies of flip-flop circuits. If a single-event upset (SEU, a radiation-induced change in the bit in one flip-flop) occurs in a state register, the state machine that contains the register could go into an erroneous state or could hang, by which is meant that the machine could remain in undefined states indefinitely. The proposed fault-tolerant coding schemes are intended to prevent the state machine from going into an erroneous or hang state when an SEU occurs. To ensure reliability of the state machine, the coding scheme for bits in the state register must satisfy the following criteria: 1. All possible states are defined. 2. An SEU brings the state machine to a known state. 3. There is no possibility of a hang state. 4. No false state is entered. 5. An SEU exerts no effect on the state machine. Fault-tolerant coding schemes that have been commonly used include binary encoding and "one-hot" encoding. Binary encoding is the simplest state machine encoding and satisfies criteria 1 through 3 if all possible states are defined. Binary encoding is a binary count of the state machine number in sequence; the table represents an eight-state example. In one-hot encoding, N bits are used to represent N states: All except one of the bits in a string are 0, and the position of the 1 in the string represents the state. With proper circuit design, one-hot encoding can satisfy criteria 1 through 4. Unfortunately, the requirement to use N bits to represent N states makes one-hot coding inefficient.

Naegle, Stephanie Taft↗

An Empirical State Error Covariance Matrix Orbit Determination Example

State estimation techniques serve effectively to provide mean state estimates. However, the state error covariance matrices provided as part of these techniques suffer from some degree of lack of confidence in their ability to adequately describe the uncertainty in the estimated states. A specific problem with the traditional form of state error covariance matrices is that they represent only a mapping of the assumed observation error characteristics into the state space. Any errors that arise from other sources (environment modeling, precision, etc.) are not directly represented in a traditional, theoretical state error covariance matrix. First, consider that an actual observation contains only measurement error and that an estimated observation contains all other errors, known and unknown. Then it follows that a measurement residual (the difference between expected and observed measurements) contains all errors for that measurement. Therefore, a direct and appropriate inclusion of the actual measurement residuals in the state error covariance matrix of the estimate will result in an empirical state error covariance matrix. This empirical state error covariance matrix will fully include all of the errors in the state estimate. The empirical error covariance matrix is determined from a literal reinterpretation of the equations involved in the weighted least squares estimation algorithm. It is a formally correct, empirical state error covariance matrix obtained through use of the average form of the weighted measurement residual variance performance index rather than the usual total weighted residual form. Based on its formulation, this matrix will contain the total uncertainty in the state estimate, regardless as to the source of the uncertainty and whether the source is anticipated or not. It is expected that the empirical error covariance matrix will give a better, statistical representation of the state error in poorly modeled systems or when sensor performance is suspect. In its most straight forward form, the technique only requires supplemental calculations to be added to existing batch estimation algorithms. In the current problem being studied a truth model making use of gravity with spherical, J2 and J4 terms plus a standard exponential type atmosphere with simple diurnal and random walk components is used. The ability of the empirical state error covariance matrix to account for errors is investigated under four scenarios during orbit estimation. These scenarios are: exact modeling under known measurement errors, exact modeling under corrupted measurement errors, inexact modeling under known measurement errors, and inexact modeling under corrupted measurement errors. For this problem a simple analog of a distributed space surveillance network is used. The sensors in this network make only range measurements and with simple normally distributed measurement errors. The sensors are assumed to have full horizon to horizon viewing at any azimuth. For definiteness, an orbit at the approximate altitude and inclination of the International Space Station is used for the study. The comparison analyses of the data involve only total vectors. No investigation of specific orbital elements is undertaken. The total vector analyses will look at the chisquare values of the error in the difference between the estimated state and the true modeled state using both the empirical and theoretical error covariance matrices for each of scenario.

Frisbee, Joseph H., Jr.↗

The Role of Conical Intersections in Electronic Quenching of a State OH by H2 and N2

Lester and coworkers have experimentally characterized complexes of OH in the X and A states with H2 and N2. Recently, we have carried out ab initio calculations of relevant portions of the ground state and excited state potential energy surfaces for these systems, including the conical intersection regions, which are responsible for electronic quenching of the A state of OH by H2 and N2. Both of these systems have weakly bound complexes in the X state and strongly bound complexes in the A state. The OH-H2 complex is T-shaped, while the OH-N2 complex is collinear. In both cases the H end of OH is oriented toward the H2 or N2 molecule, respectively. Rotation of the OH about its center of mass involves only a small barrier and rotation by 1800 so that the 0 end of OH is oriented toward the H2 or N2 molecule leads to conical intersections with the ground state surface. Since there is about 95 kcal/mol of available energy after crossing to the ground state surface, chemical reactions on the ground state surface are possible, in addition to electronic quenching. In the case of OH-H2, the conical intersection is much lower in energy than the OH (A state) + H2 asymptotic energy and the A state complex can be characterized as a hanging well on the upper cone of the conical intersection. Passage through the conical intersection places the system on the ground state potential energy surface with the possibility of going to OH (X state) + H2 (i.e. electronic quenching) or to H2O + H (reaction). For OH-N2, the A state complex is also a hanging well on the upper cone of the conical intersection, but the conical intersection is only slightly below the OH (A state) + H2 asymptotic energy. Passage through the conical intersection can lead to OH (X state) + N2 (i.e. electronic quenching), but so far reactive pathways have not been found.

Walch, Stephen P.↗

NASA as a Catalyst: Use of Satellite Data in the States

NASA revolutionized our view of the world in 1972 with the launch of the first satellite to monitor the Earth. Recognizing the importance of states in governing the United States, NASA then established a program in the late 1970s to educate and assist states in using satellite data products. This report reviews this brief, but beneficial program that laid a foundation and catalyzed satellite data work that continues today in several states. More recently, outreach efforts as part of NASAs Mission to Planet Earth program and growing state government roles, responsibilities, and initiatives led NASA to begin a new effort in 1994 to understand and work effectively with states. This effort included an investigation and synthesis of current satellite data conditions in each of the 50 states that are included in this report. It provided strong evidence that some state governments are applying satellite data to an increasing array of government needs, while other states have very limited applications to date. A wide range of satellite data applications in executive branch agencies are described, as well as the recent status of the Gap Analysis Program in each of the states with this program. The report also reviews the status of satellite data and geographic information coordination efforts in each of the 50 states. In addition to this investigation, NASA convened a meeting of representatives of 12 states experienced with satellite data to identify future satellite data uses and needs, as well as NASA opportunities to enhance the utility of satellite data products. The findings and recommendations from this meeting, the 50 state investigations, and NASAs past state programs are also included in the report; they provide the rationale for NASA to establish a new outreach effort with state governments in the late 1990s.

Warnecke, Lisa↗

Using Pipelined XNOR Logic to Reduce SEU Risks in State Machines

Single-event upsets (SEUs) pose great threats to avionic systems state machine control logic, which are frequently used to control sequence of events and to qualify protocols. The risks of SEUs manifest in two ways: (a) the state machine s state information is changed, causing the state machine to unexpectedly transition to another state; (b) due to the asynchronous nature of SEU, the state machine's state registers become metastable, consequently causing any combinational logic associated with the metastable registers to malfunction temporarily. Effect (a) can be mitigated with methods such as triplemodular redundancy (TMR). However, effect (b) cannot be eliminated and can degrade the effectiveness of any mitigation method of effect (a). Although there is no way to completely eliminate the risk of SEU-induced errors, the risk can be made very small by use of a combination of very fast state-machine logic and error-detection logic. Therefore, one goal of two main elements of the present method is to design the fastest state-machine logic circuitry by basing it on the fastest generic state-machine design, which is that of a one-hot state machine. The other of the two main design elements is to design fast error-detection logic circuitry and to optimize it for implementation in a field-programmable gate array (FPGA) architecture: In the resulting design, the one-hot state machine is fitted with a multiple-input XNOR gate for detection of illegal states. The XNOR gate is implemented with lookup tables and with pipelines for high speed. In this method, the task of designing all the logic must be performed manually because no currently available logic synthesis software tool can produce optimal solutions of design problems of this type. However, some assistance is provided by a script, written for this purpose in the Python language (an object-oriented interpretive computer language) to automatically generate hardware description language (HDL) code from state-transition rules.

Le, Martin↗

Potential origin of the state-dependent high-energy tail in the black hole microquasar Cygnus X-1 as seen with INTEGRAL

Context. 0.1–10 MeV observations of the black hole microquasar Cygnus X-1 have shown the presence of a spectral feature in the form of a power law in addition to the standard black body (0.1–10 keV) and Comptonization (10–200 keV) components observed by INTEGRAL in several black-hole X-ray binaries. This so-called “high-energy tail” was recently shown to be strong in the hard spectral state of Cygnus X-1, and, in this system, has been interpreted as the high-energy part of the emission from a compact jet. Aims. This result was nevertheless obtained from a data set largely dominated by hard state observations. In the soft state, only upper limits on the presence and hence the potential parameters of a high-energy tail could be derived. Using an extended data set, we aim to obtain better constraints on the properties of this spectral component in both states. Methods. We make use of data obtained from about 15 years of observations with the INTEGRAL satellite. The data set is separated into the different states and we analyze stacked state-resolved spectra obtained from the X-ray monitors, the gamma-ray imager, and the gamma-ray spectrometer (SPI) onboard. Results. A high-energy component is detected in both states, confirming its earlier detection in the hard state and its suspected presence in the soft state with INTEGRAL, as seen in a much smaller SPI data set. We first characterize the high-energy tail components in the two states through a model-independent, phenomenological analysis. We then apply physical models based on hybrid Comptonization (eqpair and belm). The spectra are well modeled in all cases, with a similar goodness of the fits. While in the semi-phenomenological approach the high-energy tail has similar indices in both states, the fits with the physical models seem to indicate slightly different properties. Based on this approach, we discuss the potential origins of the high-energy components in both the soft and hard states, and favor an interpretation where the high-energy component is due to a compact jet in the hard state and hybrid Comptonization in either a magnetized or nonmagnetized corona in the soft state.

accretion↗

A semiempirical study for the ground and excited states of free-base and zinc porphyrin-fullerene dyads

The ground and excited states of a covalently linked porphyrin-fullerene dyad in both its free-base and zinc forms (D. Kuciauskas et al., J. Phys. Chem. 100 (1996) 15926) have been investigated by semiempirical methods. The excited-state properties are discussed by investigation of the character of the molecular orbitals. All frontier MOs are mainly localized on either the donor or the acceptor subunit. Thus, the absorption spectra of both systems are best described as the sum of the spectra of the single components. The experimentally observed spectra are well reproduced by the theoretical computations. Both molecules undergo efficient electron transfer in polar but not in apolar solvents. This experimental finding is explained theoretically by explicitly considering solvent effects. The tenth excited state in the gas phase is of charge-separated character where an electron is transferred from the porphyrin donor to the fullerene acceptor subunit. This state is stabilized in energy in polar solvents due to its large formal dipole moment. The stabilization energy for an apolar environment such as benzene is not sufficient to lower this state to become the first excited singlet state. Thus, no electron transfer is observed, in agreement with experiment. In a polar environment such as acetonitrile, the charge-separated state becomes the S, state and electron transfer takes place, as observed experimentally. The flexible single bond connecting both the donor and acceptor subunits allows free rotation by ca. +/- 30 degrees about the optimized ground-state conformation. For the charge-separated state this optimized geometry has a maximum dipole moment. The geometry of the charge-separated state thus does not change relatively to the ground-state conformation. The electron-donating properties of porphyrin are enhanced in the zinc derivative due to a reduced porphyrin HOMO-LUMO energy gap. This yields a lower energy for the charge-separated state compared to the free-base dyad.

Bridged Compounds/chemistry↗

State-Chart Autocoder

A computer program translates Unified Modeling Language (UML) representations of state charts into source code in the C, C++, and Python computing languages. ( State charts signifies graphical descriptions of states and state transitions of a spacecraft or other complex system.) The UML representations constituting the input to this program are generated by using a UML-compliant graphical design program to draw the state charts. The generated source code is consistent with the "quantum programming" approach, which is so named because it involves discrete states and state transitions that have features in common with states and state transitions in quantum mechanics. Quantum programming enables efficient implementation of state charts, suitable for real-time embedded flight software. In addition to source code, the autocoder program generates a graphical-user-interface (GUI) program that, in turn, generates a display of state transitions in response to events triggered by the user. The GUI program is wrapped around, and can be used to exercise the state-chart behavior of, the generated source code. Once the expected state-chart behavior is confirmed, the generated source code can be augmented with a software interface to the rest of the software with which the source code is required to interact.

Clark, Kenneth↗

State Analysis Database Tool

The State Analysis Database Tool software establishes a productive environment for collaboration among software and system engineers engaged in the development of complex interacting systems. The tool embodies State Analysis, a model-based system engineering methodology founded on a state-based control architecture (see figure). A state represents a momentary condition of an evolving system, and a model may describe how a state evolves and is affected by other states. The State Analysis methodology is a process for capturing system and software requirements in the form of explicit models and states, and defining goal-based operational plans consistent with the models. Requirements, models, and operational concerns have traditionally been documented in a variety of system engineering artifacts that address different aspects of a mission s lifecycle. In State Analysis, requirements, models, and operations information are State Analysis artifacts that are consistent and stored in a State Analysis Database. The tool includes a back-end database, a multi-platform front-end client, and Web-based administrative functions. The tool is structured to prompt an engineer to follow the State Analysis methodology, to encourage state discovery and model description, and to make software requirements and operations plans consistent with model descriptions.

Rasmussen, Robert↗

A UML Profile for State Analysis

State Analysis is a systems engineering methodology for the specification and design of control systems, developed at the Jet Propulsion Laboratory. The methodology emphasizes an analysis of the system under control in terms of States and their properties and behaviors and their effects on each other, a clear separation of the control system from the controlled system, cognizance in the control system of the controlled system's State, goal-based control built on constraining the controlled system's States, and disciplined techniques for State discovery and characterization. State Analysis (SA) introduces two key diagram types: State Effects and Goal Network diagrams. The team at JPL developed a tool for performing State Analysis. The tool includes a drawing capability, backed by a database that supports the diagram types and the organization of the elements of the SA models. But the tool does not support the usual activities of software engineering and design - a disadvantage, since systems to which State Analysis can be applied tend to be very software-intensive. This motivated the work described in this paper: the development of a preliminary Unified Modeling Language (UML) profile for State Analysis. Having this profile would enable systems engineers to specify a system using the methods and graphical language of State Analysis, which is easily linked with a larger system model in SysML (Systems Modeling Language), while also giving software engineers engaged in implementing the specified control system immediate access to and use of the SA model, in the same language, UML, used for other software design. That is, a State Analysis profile would serve as a shared modeling bridge between system and software models for the behavior aspects of the system. This paper begins with an overview of State Analysis and its underpinnings, followed by an overview of the mapping of SA constructs to the UML metamodel. It then delves into the details of these mappings and the constraints associated with them. Finally, we give an example of the use of the profile for expressing an example SA model.

Murray, Alex↗

Potential origin of the state-dependent hard tail in the black hole microquasar Cygnus X-1 as seen with INTEGRAL

Context.0.1–10 MeV observations of the black hole microquasar Cygnus X-1 have shown the presence of a spectral feature in the form of a power law in addition to the standard black body (0.1–10 keV) and Comptontonization (10–200 keV) components usually seen in all black hole X-ray binaries. This so-called “high-energy tail” has recently been shown to be strong in the hard spectral state and has been interpreted as high-energy part of the emission from a compact jet. Aims. This result was, however, obtained from a data set largely dominated by hard state observations. In the soft state, only upper limits on the presence and hence the potential parameters of a hard tail could be derived. Using an extended data set we aim at obtaining better constraints on the properties of this spectral component in both states. Methods. We make use of data obtained from about 15 years of observations with the INTEGRAL satellite. The data set is separated into the different states and we analyse stacked state-resolved spectra obtained from both the gamma-ray Imager and the Spectrometer onboard. Results. A high-energy component is detected in both states, confirming its earlier detection in the hard state and its suspected presence in the soft state as seen in a much smaller SPI data set. We first characterize the hard tail components in the two states through a model-independent, phenomenological analysis. We then apply physical models based on hybrid Comptonization (eqpair and belm). The spectra are well modeled in all cases, with a similar goodness of the fit. The spectral properties of the tails in the two states are, however, quite different. This might indicate that the emission originates from different media in the two cases. Our results are compatible with a compact jet origin in the hard state and hybrid Comptonization in the soft state.

F. Cangemi↗

Two-photon coherent states of the radiation field

The concept of a two-photon coherent state is introduced for applications in quantum optics. It is a simple generalization of the well-known minimum-uncertainty wave packets. The detailed properties of two-photon coherent states are developed and distinguished from ordinary coherent states. These two-photon coherent states are mathematically generated from coherent states through unitary operators associated with quadratic Hamiltonians. Physically they are the radiation states of ideal two-photon lasers operating far above threshold, according to the self-consistent-field approximation. The mean-square quantum noise behavior of these states, which is basically the same as those of minimum-uncertainty states, leads to applications not obtainable from coherent states or one-photon lasers. The essential behavior of two-photon coherent states is unchanged by small losses in the system. The counting rates or distributions these states generate in photocount experiments also reveal their difference from coherent states.

Yuen, H. P.↗

On the low-lying states of CuO

Self consistent field and correlated wave functions have been computed for the ground and for several low-lying states of CuO. The ground state is X(2)PI and the lowest excited state, at approximately 8,000/cm above X(2)PI, is a previously unidentified 2-sigma(+) state. The separation of these states is compared to that for the similar states of KO and is analysed in terms of integrals between orbitals of the separated free ions. A classification of the states of the molecule based on states of Cu(+) and O(-) which leads to a division into manifolds of states arising from Cu(+) 3d(10) and Cu(+) 3d(9) 4s(1) is considered. It is predicted that the state of the 3d(9) 4s(1) manifold are 10,000 to 30,000/cm above the ground state and assign the observed A2-sigma(+) state at 16,500/cm to this manifold.

Bagus, P. S.↗