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At least 235 records · Page 13

Replication Data for: The effect of frustrated rotations on the pre-exponential factor for unimolecular reactions on surfaces: a case study of alkoxy dehydrogenation

The data underlying this published work have been made publicly available in this repository as part of the IMASC Data Management Plan. This work was supported as part of the Integrated Mesoscale Architectures for Sustainable Catalysis (IMASC), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award # DE-SC0012573.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Lyapunov growth in quantum spin chains

The Ising spin chain with longitudinal and transverse magnetic fields is often used in studies of quantum chaos, displaying both chaotic and integrable regions in its parameter space. However, even at a strongly chaotic point this model does not exhibit Lyapunov growth of the commutator squared of spin operators, as this observable saturates before exponential growth can manifest itself (even in situations where a spatial suppression factor makes the initial commutator small). In this work, we extend this model from the spin 1/2 Ising model to higher spins, demonstrate numerically that a window of exponential growth opens up for sufficiently large spin, and extract a quantity which corresponds to a notion of a Lyapunov exponent. In the classical infinite-spin limit, we identify and compute the appropriate classical analog of the commutator squared, and show that the corresponding exponent agrees with the infinite-spin limit extracted from the quantum spin chain.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

The BMW analytic aerodynamic drag method for the Vinti satellite theory

In order to retain separability in the Vinti theory of earth satellite motion when a non conservative force such as air drag is considered, a set of variational equations for the orbital elements are introduced, and expressed as functions of the transverse, radial, and normal components of the nonconservative forces acting on the system. In particular, the atmospheric density profile is written as a fitted exponential function of the eccentric anomaly, which reproduces tabular values of static model atmospheric densities at all altitudes to within ninety-eight percent and simultaneously reduces the variational equations to indefinite integrals with closed form evaluations, whose limits are in terms of the eccentric anomaly. The values of the limits for any arbitrary time interval are obtained from the Vinti program. Results of the BMW (Bonavito, Mistretta, Watson) theory for the case of the intense air drag satellites San Marco-2 and Air Force Cannonball are given. These results indicate that the satellite ephemerides produced by the BMW theory in conjunction with the Vinti program are of very high accuracy. In addition, since the program is entirely analytic, several months of ephemerides can be obtained within a few seconds of computer time.

Watson, J. S.↗

An analytic model of the neutral cloud evolution in the earth's atmosphere

An analytic model for the expansion of a chemically reacting gas in the upper atmosphere is discussed. The spatial-temporal distribution of released particles in the initial regime is described on the basis of self-similar solutions of Euler's equations. In the case of transition to the diffusion regime an approximate solution of the kinetic equation with the collision integral in the form of BGK is performed. Gravitation and the atmospheric inhomogeneity are taken into account, The diffusion regime is described by an analytic solution of the diffusion equation in an exponential atmosphere taking account of possible losses of the gas due to chemical reactions. Some peculiarities of the expansion of various gases as well as the possibility of applying the model for describing ionospheric 'holes' are discussed.

Bruskin, L. G.↗

Quark and gluon two-loop beam functions for leading-jet p T and slicing at NNLO

We compute the complete set of two-loop beam functions for the transverse momentum distribution of the leading jet produced in association with an arbitrary colour-singlet system. Our results constitute the last missing ingredient for the calculation of the jet-vetoed cross section at small veto scales at the next-to-next-to-leading order, as well as an important ingredient for its resummation to next-to-next-to-next-to-leading logarithmic order. Our calculation is performed in the soft-collinear effective theory framework with a suitable regularisation of the rapidity divergences occurring in the phase-space integrals. We discuss the occurrence of soft-collinear mixing terms that might violate the factorisation theorem, and demonstrate that they are naturally absorbed into the beam functions at two loops in the exponential rapidity regularisation scheme when performing a multipole expansion of the measurement function. As in our recent computation of the two-loop soft function, we present the results as a Laurent expansion in the jet radius R. We provide analytic expressions for all flavour channels in x space with the exception of a set of R-independent non-logarithmic terms that are given as numerical grids. We also perform a fully numerical calculation with exact R dependence, and find that it agrees with our analytic expansion at the permyriad level or better. Our calculation allows us to define a next-to-next-to-leading order slicing method using the leading-jet p T as a slicing variable. As a check of our results, we carry out a calculation of the Higgs and Z boson total production cross sections at the next-to-next-to-leading order in QCD.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Anomalous losses of energetic particles in the presence of an oscillating radial electric field in fusion plasmas

The confinement of energetic particles in nuclear fusion devices is studied in the presence of an oscillating radial electric field and an axisymmetric magnetic equilibrium. Here, it is shown that, despite the poloidal and toroidal symmetries, initially integrable orbits turn into chaotic regions that can potentially intercept the wall of the tokamak, leading to particle losses. It is observed that the losses exhibit algebraic time decay different from the expected exponential decay characteristic of radial diffusive transport. A dynamical explanation of this behaviour is presented, within the continuous time random walk theory. The central point of the analysis is based on the fact that, contrary to the radial displacement, the poloidal angle is not bounded and a proper statistical analysis can therefore be made, showing for the first time that energetic particle transport can be super-diffusive in the poloidal direction and characterised by asymmetric poloidal displacement. The connection between poloidal and radial positions ensured by the conservation of the toroidal canonical momentum, implies that energetic particles spend statistically more time in the inner region of the tokamak than in the outer one, which explains the observed algebraic decay. This indicates that energetic particles might be efficiently slowed down by the thermal population before leaving the system. Also, the asymmetric transport reveals a new possible mechanism of self-generation of momentum.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A Gauss-Radau-Laguerre Discrete Variable Representation for Use in Continuum Electron Dynamics

In this work, we detail an implementation, suitable for calculations on highly correlated ionizing systems, of a modified finite element discrete variable representation (FE-DVR) appended with a Gauss-Radau-Laguerre element. The appended element includes exterior complex scaling (ECS) to impose outgoing wave boundary conditions on treatments of processes involving continuum electrons. In this “infinite range” ECS (irECS), the complications that introduce reflections from the end of the grid when the last ECS finite element has finite range are avoided by the use of the Laguerre-weighted exponentially decaying tails, while outgoing wave boundary conditions are still imposed via the ECS transformation. For highly correlated systems in the absence of strong external fields we find that accurate two-electron integrals are essential in this modified FE-DVR. To accurately compute the two-electron integrals over the entire ECS contour, we present a detailed examination of the implications from the boundary terms that arise in a solution of Poisson’s equation with the Radau-Laguerre basis. A boundary term correction is necessary, and when included, the Radau-Laguerre DVR can accurately describe highly correlated states such as the doubly excited states of helium over the entire ECS contour.

elements↗

Dispersion and Lifetime of the SO2 Cloud from the August 2008 Kasatochi Eruption

Hemispherical dispersion of the SO2 cloud from the August 2008 Kasatochi eruption is analyzed using satellite data from the Ozone Monitoring Instrument (OMI) and the Goddard Trajectory Model (GTM). The operational OMI retrievals underestimate the total SO2 mass by 20-30% on 8-11 August, as compared with more accurate offline Extended Iterative Spectral Fit (EISF) retrievals, but the error decreases with time due to plume dispersion and a drop in peak SO2 column densities. The GTM runs were initialized with and compared to the operational OMI SO2 data during early plume dispersion to constrain SO2 plume heights and eruption times. The most probable SO2 heights during initial dispersion are estimated to be 10-12 km, in agreement with direct height retrievals using EISF algorithm and IR measurements. Using these height constraints a forward GTM run was initialized on 11 August to compare with the month-long Kasatochi SO2 cloud dispersion patterns. Predicted volcanic cloud locations generally agree with OMI observations, although some discrepancies were observed. Operational OMI SO2 burdens were refined using GTM-predicted mass-weighted probability density height distributions. The total refined SO2 mass was integrated over the Northern Hemisphere to place empirical constraints on the SO2 chemical decay rate. The resulting lower limit of the Kasatochi SO2 e-folding time is approx.8-9 days. Extrapolation of the exponential decay back in time yields an initial erupted SO2 mass of approx.2.2 Tg on 8 August, twice as much as the measured mass on that day.

Krotkov, N. A.↗

Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations

Linear scaling relationships (LSRs) and Brønsted–Evans–Polanyi (BEP) or transition-state scaling (TSS) relations aid with the prediction of electronic energies. However, temperature effects and pre-exponentials are often taken as constants across metal surfaces or a homologous series. Vibrational scaling relationships (VSRs) offer a way to determine such parameters. Transition-state VSRs (TSVSRs) between local minima and transition states of AH X (A = C, N, O) surface diffusions correlate with BEP relations and broaden to thermochemical property scaling. Using density functional theory, we extend TSVSRs to AHX dehydrogenation reactions on transition-metal surfaces, relating vibrational modes of local minima to transition states. We first predict the slopes of the TSS relations by incorporating bond angles using the Slater–Koster structure factors and hybridization through crystal orbital overlap population analysis and energy overlap integrals between adsorbates and metal surfaces. Additionally, we uncover universal thermochemical property scaling, enabling the estimation of entropies and temperature corrections to enthalpies across a homologous series. Here, we demonstrate both significant vibrational corrections in reactions with low intrinsic electronic barriers and considerable variation in the pre-exponential of a simple dehydrogenation reaction across metals and AH X adsorbates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Autonomous Task Management and Decision Support Tools

For some time aircraft manufacturers and researchers have been pursuing mechanisms for reducing crew workload and providing better decision support to the pilots, especially during non-normal situations. Some previous attempts to develop task managers or pilot decision support tools have not resulted in robust and fully functional systems. However, the increasing sophistication of sensors and automated reasoners, and the exponential surge in the amount of digital data that is now available create a ripe environment for the development of a robust, dynamic, task manager and decision support tool that is context sensitive and integrates information from a wide array of on-board and off aircraft sourcesa tool that monitors systems and the overall flight situation, anticipates information needs, prioritizes tasks appropriately, keeps pilots well informed, and is nimble and able to adapt to changing circumstances. This presentation will discuss the many significant challenges and issues associated with the development and functionality of such a system for use on the aircraft flight deck.

decision support↗

Simultaneous Trajectory Tracking Control and Online Mass Estimation for a Regolith Excavating Robot via Integral Concurrent Learning

An adaptive controller is developed for a regolith excavation robot to determine the mass of excavated material and to account for the effects of gravity and friction while on the surface of other celestial bodies. A data-based integral concurrent learning (ICL) parameter update law accounts for and estimates the unknown mass, gravity, and friction parameters. A Lyapunov-based analysis proves that the trajectory tracking error and the parameter estimate errors exponentially converge to zero. An estimation of the mass of regolith excavated by the robot is calculated from the estimated parameters. A simulation study is performed to show the performance of the developed technique. Simulation results show that for 3 kilograms of excavated material, the mass estimate has an error of 4.9 grams.

Max L. Greene↗

Optimizing Transportation Networks for E-Waste Reverse Logistics: A Multi-Modal Cost Allocation and Pricing Strategy

The exponential growth of electronic waste (e-waste) poses critical challenges for sustainable reverse logistics and transportation network optimization. This study develops a dual-channel transportation framework for e-waste logistics that integrates dynamic freight pricing, cost allocation mechanisms, and game-theoretic coordination. The model captures interactions between centralized hubs and distributed processing networks, accounting for freight rate elasticity, volume allocation, and capacity constraints. Using Stackelberg game theory and cost-sharing strategies, the framework optimizes transportation efficiency and profit distribution across logistics channels. Numerical simulations show that the dual-channel structure increases centralized hub profit by 226.8% compared to baseline single-channel operations, while boosting total transported volume by 1.2% and nearly doubling freight collector profit under cost-sharing. Scenario analyses across regional infrastructures reveal that network density, policy incentives, and logistics costs shape routing efficiency and profit allocation. These findings suggest that coordinated strategies combining dynamic pricing, targeted infrastructure investment, and strategic cost allocation are needed to design efficient, resilient, and regionally adaptable e-waste transportation systems.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Quantum theory of an optical maser. VI - Transient behavior.

The transient behavior of a laser is discussed using the quantum theory as did Scully and Lamb. The formal solution of the density-matrix equation is expressed in terms of exponentially decaying eigenmodes. Some of the lower decay constants are obtained numerically. The equations for the moments of the density matrix are then derived and solved by a truncation method. The equations of motion are integrated numerically for the case where the average number of photons in a laser cavity has the realistically large value 1.3 x 100,000. An alternative Fokker-Planck-equation approach is discussed.

Wang, Y. K.↗

Shuttle program: Ground tracking data program document shuttle OFT launch/landing

The equations for processing ground tracking data during a space shuttle ascent or entry, or any nonfree flight phase of a shuttle mission are given. The resulting computer program processes data from up to three stations simultaneously: C-band station number 1; C-band station number 2; and an S-band station. The C-band data consists of range, azimuth, and elevation angle measurements. The S-band data consists of range, two angles, and integrated Doppler data in the form of cycle counts. A nineteen element state vector is used in Kalman filter to process the measurements. The acceleration components of the shuttle are taken to be independent exponentially-correlated random variables. Nine elements of the state vector are the measurement bias errors associated with range and two angles for each tracking station. The biases are all modeled as exponentially-correlated random variables with a typical time constant of 108 seconds. All time constants are taken to be the same for all nine state variables. This simplifies the logic in propagating the state error covariance matrix ahead in time.

Lear, W. M.↗

An approach to multivariable control of manipulators

The paper presents simple schemes for multivariable control of multiple-joint robot manipulators in joint and Cartesian coordinates. The joint control scheme consists of two independent multivariable feedforward and feedback controllers. The feedforward controller is the minimal inverse of the linearized model of robot dynamics and contains only proportional-double-derivative (PD2) terms - implying feedforward from the desired position, velocity and acceleration. This controller ensures that the manipulator joint angles track any reference trajectories. The feedback controller is of proportional-integral-derivative (PID) type and is designed to achieve pole placement. This controller reduces any initial tracking error to zero as desired and also ensures that robust steady-state tracking of step-plus-exponential trajectories is achieved by the joint angles. Simple and explicit expressions of computation of the feedforward and feedback gains are obtained based on the linearized model of robot dynamics. This leads to computationally efficient schemes for either on-line gain computation or off-line gain scheduling to account for variations in the linearized robot model due to changes in the operating point. The joint control scheme is extended to direct control of the end-effector motion in Cartesian space. Simulation results are given for illustration.

Seraji, H.↗

IER 501: Pulsed Neutron Die-Away Experiments at LLNL [Slides]

Pulsed neutron die away experiments occur as follows: (1) a pulse of neutrons is injected into a target material via a D-T neutron generator, (2) neutrons thermalize, (3) neutrons spatially equilibrate, and (4) exponential decay is measured in fundamental mode.

43 PARTICLE ACCELERATORS↗

Nonlinear Dynamic Models in Advanced Life Support

To facilitate analysis, ALS systems are often assumed to be linear and time invariant, but they usually have important nonlinear and dynamic aspects. Nonlinear dynamic behavior can be caused by time varying inputs, changes in system parameters, nonlinear system functions, closed loop feedback delays, and limits on buffer storage or processing rates. Dynamic models are usually cataloged according to the number of state variables. The simplest dynamic models are linear, using only integration, multiplication, addition, and subtraction of the state variables. A general linear model with only two state variables can produce all the possible dynamic behavior of linear systems with many state variables, including stability, oscillation, or exponential growth and decay. Linear systems can be described using mathematical analysis. Nonlinear dynamics can be fully explored only by computer simulations of models. Unexpected behavior is produced by simple models having only two or three state variables with simple mathematical relations between them. Closed loop feedback delays are a major source of system instability. Exceeding limits on buffer storage or processing rates forces systems to change operating mode. Different equilibrium points may be reached from different initial conditions. Instead of one stable equilibrium point, the system may have several equilibrium points, oscillate at different frequencies, or even behave chaotically, depending on the system inputs and initial conditions. The frequency spectrum of an output oscillation may contain harmonics and the sums and differences of input frequencies, but it may also contain a stable limit cycle oscillation not related to input frequencies. We must investigate the nonlinear dynamic aspects of advanced life support systems to understand and counter undesirable behavior.

Jones, Harry↗

Validation of the two-region Rossi-alpha model for reflected assemblies

Nuclear criticality safety, nonproliferation and safeguards, emergency response, and stockpile stewardship utilize estimates of the k eff multiplication factor. The value of k eff cannot be directly measured, but it can be inferred from the prompt neutron period. One modality of measuring the prompt neutron period is the Rossi-alpha method, which is predicated on fitting a histogram of detection time differences due to the nonrandom temporal distribution of same-fission-chain neutrons. Recent works have developed the motivation and theory to expand traditional one-region point kinetic models resulting in one-exponential histogram fits to two-region models that result in two-exponential fits. This paper validates the new two-region model using organic scintillator measurements of copper-reflected weapons-grade plutonium (0:83 ≤ k eff ≤ 0:94) and high-density- polyethylene-reflected highly enriched uranium (0:73 ≤ k eff ≤ 0:95). Furthermore, the results show that more thermal systems have shorter prompt neutron periods in the core region due to increased induced-fission probabilities for moderated neutrons. Here, a new parameter introduced by the two- region model is also shown to be correlated to the amount of reflection, and may be used to infer assembly properties such as type and amount of reflector.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗