Characterization of a dissociative excited state in the solid state: Photochemistry of poly/methyl methacrylate/ - Photochemical processes in polymeric systems. V
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Gupta, A.↗
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Study project of intrusive rocks: States of Espirito Santo and Rio de Janeiro, south and east of Minas Gerais and southeast of the state of Sao Paulo
The feasibility of mapping intrusive rocks in polycyclic and polymetamorphic areas using the logic method for photointerpretation of LANDSAT and radar imagery was investigated. The resolution, scale and spectral characteristics of the imagery were considered. Spectral characteristics of the intrusive rock units mapped using image 100 were investigated. It was determined that identification of acidic and basic intrusive bodies and determination of their relationships with principal structural directions using the logic method was feasible. Tectonic compartments were subdivided into units according to their predominant lithographic types, ignoring stratigraphy. The principal directions of various foliations, faults, megafolds, and fractural systems were defined. Delineation of the boundaries of intrusive bodies mapped using the spectral characteristics of Image 100 imagery ws determined to be more accurate than visual analysis. A 1:500,000 scale map of intrusions in the areas studied was generated.
Dejesusparada, N.↗
Tectonic and geologic evolution of the Espanola basin, Rio Grande rift - Structure, rate of extension, and relation to the state of stress in the western United States
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Golombek, M. P.↗
United States Navy - Canadian forces solid state flight data recorder/crash position locator experiment on the B-720 controlled impact demonstration
The operation of a radio beacon position locator during and after the remotely controlled transport aircraft is discussed. The radio beacon transmission was actuated and was picked up by the Navy P-3A chase aircraft for a short time, after which reception was lost. The pilot reported that he received a signal on both 121.5 MHz and 243 MHz for a period of approximately 5 seconds. Five minutes after the crash a portable direction finding unit located on the roof of the NASA Dryden Flight Research Facility, 4 miles distant from the crash, was unable to pick up the beacon transmission. The fire crews started fighting the fires approximately 90 seconds after the time of impact. Navy personnel access to the crash site was allowed on the morning of December 2, 1984. Radio beacon locator was found resting top side up, 15 feet forward and 13 feet perpendicular from the tray location the starboard side of the aircraft. An immediate inspection indicated the airfoil suffered moderate fire damage with paint peeling but not intumescing. The visual marker strobe lamp housings were intact but extensively burned such that it was impossible to see if the lamps had survived. The airfoil suffered minor structural damage, with assorted dents, etc. The extended plunger on the ARU-21 release unit indicated that the pyrotechnic deployment system operated. The radio beacon base (tray) suffered some heat and fire damage, and was charred and blackened by smoke. The frangible switch in the nose survived and the switch in the belly was recovered and found to have actuated. It is assumed that this switch fired the ARU-21 squib. There were no other release switches installed in the normally open system in the aircraft.
Watters, D. M.↗
H + O3 Fourier-transform infrared emission and laser absorption studies of OH(X2Pi) radical - An experimental dipole moment function and state-to-state Einstein A coefficients
FTIR emission/absorption spectroscopy is used to measure the relative intensities of 88 pairs of rovibrational transitions of OH(X2Pi) distributed over 16 vibrational bands. The experimental technique used to obtain the Einstein A ratios is discussed. The dipole moment function which follows from the intensity ratios along with Einstein A coefficients calculated from mu(r) is presented.
Nelson, David D., Jr.↗
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↗
Scalable Experimental Bounds for Entangled Quantum State Fidelities
Estimating the state preparation fidelity of highly entangled states on noisy intermediate-scale quantum (NISQ) devices is important for benchmarking and application considerations. Unfortunately, exact fidelity measurements quickly become prohibitively expensive, as they scale exponentially as O(3 N for N-qubit states, using full state tomography with measurements in all Pauli bases combinations. However, Somma et al.established that the complexity could be drastically reduced when looking at fidelity lower bounds for states that exhibit symmetries, such as Dicke states and GHZ states. These bounds must still be tight enough for larger states to provide reasonable estimations on NISQ devices. For the first time and more than 15 years after the theoretical introduction, we report meaningful lower bounds for the state preparation fidelity of all Dicke states up to N=10 and all GHZ states up to N=20 on Quantinuum H1 ion-trap systems using efficient implementations of recently proposed scalable circuits for these states. Our achieved lower bounds match or exceed previously reported exact fidelities on superconducting systems for much smaller states. Furthermore, we provide evidence that for large Dicke states |$D^{N}_{N/2}\rangle$, we may resort to a GHZ-based approximate state preparation to achieve better fidelity. This work provides a path forward to benchmarking entanglement as NISQ devices improve in size and quality.
97 MATHEMATICS AND COMPUTING↗
U.S. State Renewables Portfolio & Clean Electricity Standards: 2024 Status Update [Slides]
This report provides an overview and status update on U.S. state renewables portfolio standards (RPS) and has been expanded from previous editions to also cover 100% clean electricity standards (CES) adopted by a growing number of states. The report, published in slide-deck form along with accompanying data files, describes recent legislative revisions, key policy design features, compliance with interim targets, past and projected impacts on clean electricity development, and compliance costs. The 2023 edition presents historical data through year-end 2023 and projections out to 2050. Key trends from this edition of the report include the following: -Evolution of state RPS and CES programs: States continue to refine and revise their RPS policies, often by adopting higher targets and/or broader CES policies. Among the 29 states plus DC with an RPS, 16 have RPS targets of at least 50% of retail sales, and 4 states have a 100% RPS. An additional 16 states have adopted a broader 100% CES. -Historical impacts on renewables development: Almost half of all growth in U.S. renewable electricity (RE) generation and capacity since 2000 is nominally associated with state RPS requirements. That percentage has declined over time to 35% of all U.S. RE capacity additions in 2023, though in certain regions RPS policies continue to play a dominant role in driving RE growth. -Future RPS and CES demand and incremental needs: The combined demand for clean electricity from RPS and CES policies will grow from roughly 500 TWh today to 1700 TWh by 2050. Accounting for current supplies—including existing nuclear and hydroelectric generation eligible for CES targets—RPS and CES policies will require 900 TWh of new clean electricity by 2050, equivalent to roughly 3x the historical rate of RPS-buildout. -RPS target achievement to-date: States have generally met their interim RPS targets in recent years, with only a few exceptions reflecting unique, state-specific issues. Most CES targets are not yet in force, and so little compliance experience to-date. -REC pricing trends: Prices for NEPOOL Class I RECs remained at roughly $\$40$/MWh over the past year, just below ACP rates in the larger state markets, while PJM Tier I REC prices continued to rise, reaching $\$35$/MWh by year-end 2023 and surpassing ACP levels in some states. Prices for solar RECs remained relatively stable, and continue to exhibit wide variation across states, with the highest prices ($200-450/MWh) in NJ, MA, and DC. -RPS compliance costs: RPS compliance costs average roughly 4% of retail electricity bills across RPS states, though vary widely from state to state, with the highest costs (11-12% of retail bills) in states with solar carve-outs and high SREC prices.
29 ENERGY PLANNING, POLICY, AND ECONOMY↗
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.↗
Spin-State and Reorganization Energy Considerations for Metal-Centered Photoredox Catalysis
Transition-metal complexes featuring metal-centered excited states have recently emerged as mechanistically distinct platforms for selective photochemistry, including photoredox catalysis. Among these, Co(III) complexes have demonstrated productive photoinduced electron transfer via the 3 T 1 metal-centered state. In contrast, photoreactivity from the 5 T 2 metal-centered state in Fe(II) polypyridyl complexes remains limited. Building on our prior report concerning reactivity associated with the 5 T 2 state in [Fe(tren(py) 3 )] 2+ (tren(py) 3 = tris(2-pyridylmethyliminoethyl)-amine), we introduced stronger-field ligands in an effort to increase excited-state energies of Fe(II) polypyridyl complexes and enhance reactivity. Despite achieving nanosecond-scale excited-state lifetimes and favorable thermodynamic driving forces, no photoreactivity was observed. Reinvestigation of the observations previously reported for [Fe(tren(py) 3 )] 2+ revealed interactions between the metal complex and the substrate in their respective ground states that mimicked dynamic quenching of the chromophore, prompting a reassessment of mechanistic considerations inherent in leveraging reductive chemistry from the 5 T 2 excited state of Fe(II). Our analysis indicates that electron transfer from the 5 T 2 excited state of a low-spin d6 metal is subject to significant barriers both in terms of reorganization energies and spin conservation that undermines its ability to act as an electron donor for photoredox catalysis. In contrast, ligand fields that are sufficient to stabilize the 3 T 1 excited state have available to them numerous spin-allowed and, in certain cases, near-barrierless pathways to engage in excited-state electron transfer (both oxidative and reductive depending on the identity of the metal). These results highlight the critical role of spin-state changes and their associated reorganization energy requirements in metal-centered photoredox catalysis.
charge transfer↗
Excited State Covalency, Dynamics, and Photochemistry of Square Planar Ni-Thiolate Complexes Revealed by Ultrafast X-ray Absorption
Highly covalent Ni bis(dithiolene) and related complexes provide an ideal platform for investigating the effects of metal–ligand orbital hybridization on excited state character and dynamics. In particular, we focus on the ligand field excited states that dominate the photophysics of first-row transition metal complexes. Here, we investigate if they can be significantly delocalized off the metal center, possibly yielding photochemical reactivity more similar to charge transfer excited states than metal-centered ligand field excited states. Here [Ni(mpo) 2 ] (mpo = 2-mercaptopyridine- N-oxide) provides a representative example for the larger chemical class and is an active electro- and photo-catalyst for proton reduction. A detailed characterization of the excited state electronic structure, dynamics, and photochemistry of [Ni(mpo) 2 ] is presented based on ultrafast transient X- ray absorption spectroscopy at the Ni and S 1s core absorption K-edges. By comparing the ultrafast Ni K-edge absorption to ab initio calculations, we identify an excited state relaxation mechanism where an initial ligand-to-metal charge transfer excitation results in both excited state electron transfer (generating a catalytically relevant reduced photoproduct [Ni(mpo) 2 ] − ) and relaxation to a pseudo-tetrahedral triplet ligand field excited state. From the ultrafast S K-edge absorption, the ligand field excited state is found to be highly delocalized onto the thiolate ligands and a tetrahedral structural distortion is shown to substantially influence the degree of delocalization. The results identify a significant structural coordinate to target when aiming to control the excited state covalency in square planar complexes.
Lim, Hyeongtaek [SLAC National Accelerator Laborat↗
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↗