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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

A Flexible Transition State Searching Method for Atmospheric Reaction Systems

The precise and rapid exploration of transition states (TSs) is a major challenge when studying atmospheric reactions due to their complexity. In this work, a Monte Carlo Transition State Search Method (MCTSSM), which integrates Monte Carlo sampling technique with transition state optimization methods using an efficient computer script, has been developed for transition state searches. The efficiency and the potential application in atmospheric reactions of this method have been demonstrated by three types of test suits related to the reactions of atmospheric volatile organic compounds (VOCs): (1) OH addition, (2) OH hydrogen-abstraction, and (3) the other reactive group (e.g. Cl, O3, NO3), especially for the reaction of β-pinene-sCI (stabilized Criegee Intermediates) with water. It was shown that the application of this method with effective restricted parameters has greatly simplified the time-consuming and tedious manual search procedure for transition state (TS) of the bimolecular reaction systems.

Aerosol↗
DOE OSTI2019

α-weighted Transition Rate Matrix Method

Relative effectiveness of an α-weighted Transition Rate Matrix Method (TRMM) as compared to the normally used κ- weighted, for solving reactor transient problem is investigated. An improved Monte Carlo κ-α iteration with delayed neutron is implemented to the OpenMC to generate the fundamental α-eigenfunction to be used as the weighting function in calculating the TRMM forward and adjoint operators. A prompt supercritical transient problem and a deep subcritical transient problem of a two-region slab system are devised to compare the relative performance of the α- and κ-weighted TRMM.

Variansyah, Ilham↗
DOE OSTI2021

Giant Outer Transiting Exoplanet Mass (GOT ‘EM) Survey. I. Confirmation of an Eccentric, Cool Jupiter with an Interior Earth-sized Planet Orbiting Kepler-1514

Despite the severe bias of the transit method of exoplanet discovery toward short orbital periods, a modest sample of transiting exoplanets with orbital periods greater than 100 days is known. Long-term radial velocity (RV) surveys are pivotal to confirming these signals and generating a set of planetary masses and densities for planets receiving moderate to low irradiation from their host stars. Here we conduct RV observations of Kepler-1514 from the Keck I telescope using the High Resolution Echelle Spectrometer. From these data, we measure the mass of the statistically validated giant (1.108 ± 0.023 R {sub J}) exoplanet Kepler-1514 b with a 218-day orbital period as 5.28 ± 0.22 M {sub J}. The bulk density of this cool (∼390 K) giant planet is 4.82{sub −0.25}{sup +0.26}g cm{sup −3}, consistent with a core supported by electron degeneracy pressure. We also infer an orbital eccentricity of 0.401{sub −0.014}{sup +0.013} from the RV and transit observations, which is consistent with planet–planet scattering and disk cavity migration models. The Kepler-1514 system contains an Earth-size, Kepler Object of Interest on a 10.5-day orbit that we statistically validate against false-positive scenarios, including those involving a neighboring star. The combination of the brightness (V = 11.8) of the host star and the long period, low irradiation, and high density of Kepler-1514 b places this system among a rare group of known exoplanetary systems and as one that is amenable to continued study.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

On the Utility of Transmission Color Analysis i: Differentiating Super-Earths and Sub-Neptunes

The majority of exoplanets found to date have been discovered via the transit method, and transmission spectroscopy represents the primary method of studying these distant worlds. Currently, in-depth atmospheric characterization of transiting exoplanets entails the use of spectrographs on large telescopes, requiring significant observing time to study each planet. Previous studies have demonstrated trends for solar system worlds using color–color photometry of reflectance spectra, as well as trends within transmission spectra for hot Jupiters. Building on these concepts, we have investigated the use of transmission color photometric analysis for efficient, coarse categorization of exoplanets and for assessing the nature of these worlds, with a focus on resolving the bulk composition degeneracy to aid in discriminating super-Earths and sub-Neptunes. We present our methodology and first results, including spectrum models, model comparison frameworks, and wave band selection criteria. We present our results for different transmission “color” metrics, filter selection methods, and numbers of filters. Assuming noise-free spectra of isothermal atmospheres in chemical equilibrium, with our pipeline, we are able to constrain atmospheric mean molecular weight in order to distinguish between super-Earth and sub-Neptune atmospheres with >90% overall accuracy using specific low-resolution filter combinations, . We also found that increasing the number of filters does not substantially impact this performance. This method could allow for broad characterization of large numbers of planets much more efficiently than current methods permit, enabling population- and system-level studies. Additionally, data collected via this method could inform follow-up observing time by large telescopes for more detailed studies of worlds of interest.

47 OTHER INSTRUMENTATION↗
DOE OSTI2014

LARGER PLANET RADII INFERRED FROM STELLAR ''FLICKER'' BRIGHTNESS VARIATIONS OF BRIGHT PLANET-HOST STARS

Most extrasolar planets have been detected by their influence on their parent star, typically either gravitationally (the Doppler method) or by the small dip in brightness as the planet blocks a portion of the star (the transit method). Therefore, the accuracy with which we know the masses and radii of extrasolar planets depends directly on how well we know those of the stars, the latter usually determined from the measured stellar surface gravity, log g. Recent work has demonstrated that the short-timescale brightness variations ({sup f}licker{sup )} of stars can be used to measure log g to a high accuracy of ∼0.1-0.2 dex. Here, we use flicker measurements of 289 bright (Kepmag < 13) candidate planet-hosting stars with T {sub eff} = 4500-6650 K to re-assess the stellar parameters and determine the resulting impact on derived planet properties. This re-assessment reveals that for the brightest planet-host stars, Malmquist bias contaminates the stellar sample with evolved stars: nearly 50% of the bright planet-host stars are subgiants. As a result, the stellar radii, and hence the radii of the planets orbiting these stars, are on average 20%-30% larger than previous measurements had suggested.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Relativistic M-subshell radiationless transition probabilities and energies for Zn, Cd and Hg

Theoretical calculations of radiationless transition probabilities and energies for M-subshell vacancies in Zn, Cd, and Hg are tabulated using the Dirac–Fock method. Transition probabilities between an initial vacancy state and a final two-vacancies state are presented for each initial and final atomic angular momentum quantum number. Calculations were performed in the single configuration approach with the Breit interaction, self-energy and (Uehling) vacuum polarization corrections included in the self-consistent method. Higher-order retardation corrections and QED effects were also included as perturbations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Toward Complete Characterization: Prospects for Directly Imaging Transiting Exoplanets

High-contrast direct imaging of exoplanets can provide many important observables, including measurements of the orbit, spectra that probe the lower layers of the atmosphere, and phase variations of the planet, but cannot directly measure planet radius or mass. Our future understanding of directly imaged exoplanets will therefore rely on extrapolated models of planetary atmospheres and bulk composition, which need robust calibration. We estimate the population of extrasolar planets that could serve as calibrators for these models. Critically, this population of “standard planets” must be accessible to both direct imaging and the transit method, allowing for radius measurement. We show that the search volume of a direct imaging mission eventually overcomes the transit probability falloff with semimajor axis, so that as long as cold planets are not exceedingly rare, the population of transiting planets and directly imageable planets overlaps. Using current extrapolations of Kepler occurrence rates, we estimate that ∼8 standard planets could be characterized shortward of 800 nm with an ambitious future direct imaging mission like LUVOIR-A and several dozen could be detected at the V band. We show the design space that would expand the sample size and discuss the extent to which ground- and space-based surveys could detect this small but crucial population of planets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

The investigation of order–disorder transition process of ZSM-5 induced by spark plasma sintering

Based on the amorphization of zeolites, an order–disorder transition method was used to prepare silica glass via Spark Plasma Sintering (SPS). In order to get a better understanding about the mechanism of amorphization induced by SPS, the intermediate products in this process were prepared and characterized by different characterization techniques. X-ray diffraction and High-energy synchrotron X-ray scattering show a gradual transformation from ordered crystal to glass. Local structural changes in glass network including Si–O bond length, O–Si–O bond angle, size of rings, coordination were detected by Infrared spectroscopy and {sup 29}Si magic-angle spinning nuclear magnetic resonance (NMR) spectroscopy. Topologically ordered, amorphous material with a different intermediate-range structure can be obtained by precise control of intermediate process which can be expected to optimize and design material. - Graphical abstract: Low-density, ordered zeolites collapse to the rigid amorphous glass through spark plasma sintering. The intermediate-range structure formed in the process of order–disorder transition may give rise to specific property. - Highlights: • Order–disorder transition process of ZSM-5 induced by spark plasma sintering was investigated using several methods including XRD, High-energy synchrotron X-ray scattering, SAXS, IR, NMR, ect. • Order–disorder transition induced by SPS was compared with TIA and PIA. • Three stages has been divided during the whole process. • The collapse temperature range which may give rise to intermediate-range structure has been located.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Limb Darkening and Planetary Transits: Testing Center-to-limb Intensity Variations and Limb-darkening Directly from Model Stellar Atmospheres

The transit method, employed by Microvariability and Oscillation of Stars ( MOST ), Kepler , and various ground-based surveys has enabled the characterization of extrasolar planets to unprecedented precision. These results are precise enough to begin to measure planet atmosphere composition, planetary oblateness, starspots, and other phenomena at the level of a few hundred parts per million. However, these results depend on our understanding of stellar limb darkening, that is, the intensity distribution across the stellar disk that is sequentially blocked as the planet transits. Typically, stellar limb darkening is assumed to be a simple parameterization with two coefficients that are derived from stellar atmosphere models or fit directly. In this work, we revisit this assumption and compute synthetic planetary-transit light curves directly from model stellar atmosphere center-to-limb intensity variations (CLIVs) using the plane-parallel Atlas and spherically symmetric SAtlas codes. We compare these light curves to those constructed using best-fit limb-darkening parameterizations. We find that adopting parametric stellar limb-darkening laws leads to systematic differences from the more geometrically realistic model stellar atmosphere CLIV of about 50–100 ppm at the transit center and up to 300 ppm at ingress/egress. While these errors are small, they are systematic, and they appear to limit the precision necessary to measure secondary effects. Our results may also have a significant impact on transit spectra.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

First critical repressive H3K27me3 marks in embryonic stem cells identified using designed protein inhibitor

The polycomb repressive complex 2 (PRC2) histone methyltransferase plays a central role in epigenetic regulation in development and in cancer, and hence to interrogate its role in a specific developmental transition, methods are needed for disrupting function of the complex with high temporal and spatial precision. The catalytic and substrate recognition functions of PRC2 are coupled by binding of the N-terminal helix of the Ezh2 methylase to an extended groove on the EED trimethyl lysine binding subunit. Disrupting PRC2 function can in principle be achieved by blocking this single interaction, but there are few approaches for blocking specific protein–protein interactions in living cells and organisms. Here, in this work, we describe the computational design of proteins that bind to the EZH2 interaction site on EED with subnanomolar affinity in vitro and form tight and specific complexes with EED in living cells. Induction of the EED binding proteins abolishes H3K27 methylation in human embryonic stem cells (hESCs) and at all but the earliest stage blocks self-renewal, pinpointing the first critical repressive H3K27me3 marks in development.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2011

AN ALL-SKY CATALOG OF BRIGHT M DWARFS

We present an all-sky catalog of M dwarf stars with apparent infrared magnitude J < 10. The 8889 stars are selected from the ongoing SUPERBLINK survey of stars with proper motion {mu} > 40 mas yr{sup -1}, supplemented on the bright end with the Tycho-2 catalog. Completeness tests which account for kinematic (proper motion) bias suggest that our catalog represents {approx}75% of the estimated {approx}11, 900 M dwarfs with J < 10 expected to populate the entire sky. Our catalog is, however, significantly more complete for the northern sky ({approx}90%) than it is for the south ({approx}60%). Stars are identified as cool, red M dwarfs from a combination of optical and infrared color cuts, and are distinguished from background M giants and highly reddened stars using either existing parallax measurements or, if such measurements are lacking, using their location in an optical-to-infrared reduced proper motion diagram. These bright M dwarfs are all prime targets for exoplanet surveys using the Doppler radial velocity or transit methods; the combination of low-mass and bright apparent magnitude should make possible the detection of Earth-size planets on short-period orbits using currently available techniques. Parallax measurements, when available, and photometric distance estimates are provided for all stars, and these place most systems within 60 pc of the Sun. Spectral type estimated from V - J color shows that most of the stars range from K7 to M4, with only a few late M dwarfs, all within 20 pc. Proximity to the Sun also makes these stars good targets for high-resolution exoplanet imaging searches, especially if younger objects can be identified on the basis of X-ray or UV excess. For that purpose, we include X-ray flux from ROSAT and FUV/NUV ultraviolet magnitudes from GALEX for all stars for which a counterpart can be identified in those catalogs. Additional photometric data include optical magnitudes from Digitized Sky Survey plates and infrared magnitudes from the Two Micron All Sky Survey.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Triple microlens OGLE-2008-BLG-092L: binary stellar system with a circumprimary uranus-type planet

We present the gravitational microlensing discovery of a 4 M {sub Uranus} planet that orbits a 0.7 M {sub ☉} star at ≈18 AU. This is the first known analog of Uranus. Similar planets, i.e., cold ice giants, are inaccessible to either radial velocity or transit methods because of the long orbital periods, while low reflected light prevents direct imaging. We discuss how similar planets may contaminate the sample of the very short microlensing events that are interpreted as free-floating planets with an estimated rate of 1.8 per main-sequence star. Moreover, the host star has a nearby stellar (or brown dwarf) companion. The projected separation of the planet is only about three times smaller than that of the companion star, suggesting significant dynamical interactions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

ON THE FREQUENCY OF POTENTIAL VENUS ANALOGS FROM KEPLER DATA

The field of exoplanetary science has seen a dramatic improvement in sensitivity to terrestrial planets over recent years. Such discoveries have been a key feature of results from the Kepler mission which utilizes the transit method to determine the size of the planet. These discoveries have resulted in a corresponding interest in the topic of the Habitable Zone and the search for potential Earth analogs. Within the solar system, there is a clear dichotomy between Venus and Earth in terms of atmospheric evolution, likely the result of the large difference (approximately a factor of two) in incident flux from the Sun. Since Venus is 95% of the Earth's radius in size, it is impossible to distinguish between these two planets based only on size. In this Letter we discuss planetary insolation in the context of atmospheric erosion and runaway greenhouse limits for planets similar to Venus. We define a ''Venus Zone'' in which the planet is more likely to be a Venus analog rather than an Earth analog. We identify 43 potential Venus analogs with an occurrence rate (η{sub ♀}) of 0.32{sub −0.07}{sup +0.05} and 0.45{sub −0.09}{sup +0.06} for M dwarfs and GK dwarfs, respectively.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Transition State Theory Methods To Measure Diffusion in Flexible Nanoporous Materials: Application to a Porous Organic Cage Crystal

Transition state theory (TST) methods are useful for predicting adsorbate diffusivities in nanoporous materials at timescales inaccessible to molecular dynamics (MD). Most TST applications treat the nanoporous framework as rigid, which is inaccurate in highly flexible materials or where adsorbate dimensions are comparable to the size of pore aperatures. In this study, we demonstrate two computationally efficient TST methods for simulating adsorbate diffusion in nanoporous materials where framework flexibility has a significant influence on diffusion. These methods are applied to light gas diffusion in porous organic cage crystal 3 (CC3), a highly flexible molecular crystal that has shown promise in gas separation applications. Diffusion in CC3 is modeled as a series of uncorrelated adsorbate hops between cage molecules and the voids between adjacent cages. The first method we applied to compute adsorbate hopping rates in CC3 is implicit ligand sampling (ILS). In ILS TST, hopping rates are calculated in an ensemble of rigid framework snapshots captured from a fully flexible MD trajectory of the empty CC3 structure. The second TST method we applied is umbrella sampling (US), where hopping rates are computed from a series of biased MD simulations. Our ILS and US TST calculations are shown to agree well with direct MD simulation of adsorbate diffusion in CC3. We anticipate that the efficient TST methods detailed here will be broadly applicable other classes of flexible nanoporous materials such as metal–organic frameworks.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A Jacobian-free pseudo-arclength continuation method for phase transitions in inhomogeneous thermodynamic systems

Developing phase diagrams for inhomogeneous systems in thermodynamics is difficult, in part, due to the large phase space and the possibility of unstable and metastable solutions arising from first-order phase transitions. Pseudo-arclength continuation (PAC) is a method that allows one to trace out stable and unstable solutions of nonlinear systems. Typically, PAC utilizes the Jacobian in order to implement Newton (or quasi-Newton) steps. In this work, we present a Jacobian-free PAC method that is amenable to the usual workflows in inhomogeneous thermodynamics. We demonstrate our method in systems that have first-order phase transitions, including a novel example of polyelectrolyte complex coacervation in confinement, where multiple surface phase transitions occur and can overlap with one another.

Chemistry↗
DOE OSTI2014

TU-C-BRE-10: A Streamlined Approach to EPID Transit Dosimetry

Purpose: To investigate the feasibility of a simple and efficient transit dosimetry method using the electronic portal imaging device (EPID) for dose delivery error detection and prevention. Methods: In the proposed method, 2D reference transit images are generated for comparison with online images acquired during treatment. Reference transit images are generated by convolving through-air EPID measurements of each field with pixel-specific kernels selected from a library of pre-calculated Monte Carlo pencil kernels of varying radiological thickness. The kernel used for each pixel is selected based on the calculated radiological thickness of the patient along a line joining the pixel and the virtual source. The accuracy of the technique was evaluated in flat homogeneous and heterogeneous plastic water phantoms, a heterogeneous cylindrical phantom, and an anthropomorphic head phantom. Gamma criteria of 3%/3 mm was used to quantify the accuracy of the technique for the various cases. Results: An average of 99.9% and 99.7% of the points in the comparison between the measured and predicted images passed a 3%/3mm gamma for the homogeneous and heterogeneous plastic water phantoms, respectively. 97.1% of the points passed for the analysis of the heterogeneous cylindrical phantom. For the anthropomorphic head phantom, an average of 97.8% of points passed the 3%/3mm gamma criteria for all field sizes. Failures were observed primarily in areas of drastic thickness or material changes and at the edges of the fields. Conclusion: The data suggest that the proposed transit dosimetry method is a feasible approach to in vivo dose monitoring. Future research efforts could include implementation for more complex fields and sensitivity testing of the method to setup errors and changes in anatomy. Oncology Data Systems provided partial funding support but did not participate in the collection or analysis of data.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Universal Passive Synchronization Method for Grid-Forming Inverters Without Mode Transition

Power systems are transforming with increasing levels of inverter-based resources (IBRs). This transformation requires critical roles of grid-forming (GFM) inverters replacing synchronous generators for bulk power system stabilization and ancillary services, also allowing flexible power system operation, such as microgrid that is operated by multiple GFM IBRs to achieve system resilience against contingencies. To realize the resilient power systems allowing flexible in-and-out operation of GFM IBRs potentially programmed with different primary controls, a synchronization method universally applicable, i.e., independent of control types, would be beneficial to ease the integration process, but it has not been actively studied. To fill the gap, this paper proposes a universal synchronization method that achieves a passive synchronization to enable a smooth transition in a grid with off-nominal system parameters, i.e., voltage and frequency. The logic proposed requires no modification on the primary control, thus applicable to any type of GFMs with a voltage reference input. To validate the concept, a simulation of an IEEE 13-bus benchmark system modified with 3 GFM inverters is presented. It simulates an inverter-driven black start scenario in which GFM inverters autonomously turn on and connect to the grid under heavy loading, using the synchronization logic. The case study demonstrates that GFM inverters can tune their voltage reference to smoothly synchronize without severe transients, and contribute to a seamless black start of the grid under unbalanced load conditions. Two GFM methods - Droop and dispatchable virtual oscillator control - are used for the demo to validate feasibility and interoperability of the passive synchronization.

black start↗
DOE OSTI2020

Wannier–Koopmans method calculations for transition metal oxide band gaps

The widely used density functional theory (DFT) has a major drawback of underestimating the band gaps of materials. Wannier–Koopmans method (WKM) was recently developed for band gap calculations with accuracy on a par with more complicated methods. WKM has been tested for main group covalent semiconductors, alkali halides, 2D materials, and organic crystals. Here we apply the WKM to another interesting type of material system: the transition metal (TM) oxides. TM oxides can be classified as either with d 0 or d 10 closed shell occupancy or partially occupied open shell configuration, and the latter is known to be strongly correlated Mott insulators. We found that, while WKM provides adequate band gaps for the d0 and d10 TM oxides, it fails to provide correct band gaps for the group with partially occupied d states. This issue is also found in other mean-field approaches like the GW calculations. We believe that the problem comes from a strong interaction between the occupied and unoccupied d-state Wannier functions in a partially occupied d-state system. We also found that, for pseudopotential calculations including deep core levels, it is necessary to remove the electron densities of these deep core levels in the Hartree and exchange–correlation energy functional when calculating the WKM correction parameters for the d-state Wannier functions.

36 MATERIALS SCIENCE↗