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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

THE GALACTIC PLANE INFRARED POLARIZATION SURVEY (GPIPS): DATA RELEASE 1

The Galactic Plane Infrared Polarization Survey (GPIPS) covers 76 deg{sup 2} of the first Galactic quadrant midplane, 18 Degree-Sign {<=} l {<=} 56 Degree-Sign and -1 Degree-Sign {<=} b {<=} +1 Degree-Sign , in H-band (1.6 {mu}m) linear polarimetry to reveal the plane-of-the-sky orientation of the magnetic field in diffuse and denser atomic and molecular clouds. The Survey consists of 3237 overlapping 10 Multiplication-Sign 10 arcmin fields observed using the Mimir instrument on the 1.8 m Perkins telescope. Here, the first community release of GPIPS data for 559 fields (17% of the Survey) is announced and basic characteristics are described. Data products consist of H-band stellar photometry and polarimetry as well as combined images. The formats and contents of the products are described and quality cuts are explored to provide insight into opportunities and limitations of the data. The Survey probes to distances as far as the Galactic bulge, revealing magnetic field properties that correlate with spiral arms and also show significant small-scale structure. The polarizations are classified into three 'usage' samples, based on stellar brightness and polarimetric uncertainty. The brightest, lowest uncertainty polarizations are suitable for individual use and direct magnetic field mapping. The next two fainter samples are useful, once averaged, for probing magnetic fields to greater distances, albeit with lower resolution. Based on this release, the full GPIPS data set will number about 5.6 million stars, with more than 1 million in the high-quality sample. This increases, by many orders of magnitude, the number of polarimetric probes of the Milky Way's magnetic field.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1991

Tessera terrain, Venus - Characterization and models for origin and evolution

Tessera terrain is the dominant tectonic landform in the northern high latitudes of Venus mapped by the Venera 15 and 16 orbiters and is concentrated in the region between the mountain ranges of western Ishtar Terra and Aphrodite Terra. Tesserae are characterized by regionally high topography, a high-degree of small scale surface roughness, and sets of intersecting tectonic features. Available Pioneer Venus line of sight gravity data suggest that tessera terain is compensated at shallow depths relative to many topographic highs on Venus and may be supported by crustal thickness variations. Three types of tessera terrain can be defined on the basis of structural patterns: subparallel ridged terrain (Tsr), trough and ridge terrain (Ttr), and disrupted terrain (Tds). Observed characteristics of tessera terrain are compared to predictions of formational and modificational models in order to begin to address the question of its origin and evolution. It is found that horizontal convergence and late stage gravitational relaxation are basic observations for subparallel ridged terrain and disrupted terrain.

Bindschadler, Duane L.↗
DOE OSTI2011

An improved calculation of the non-Gaussian halo mass function

The abundance of collapsed objects in the universe, or halo mass function, is an important theoretical tool in studying the effects of primordially generated non-Gaussianities on the large scale structure. The non-Gaussian mass function has been calculated by several authors in different ways, typically by exploiting the smallness of certain parameters which naturally appear in the calculation, to set up a perturbative expansion. We improve upon the existing results for the mass function by combining path integral methods and saddle point techniques (which have been separately applied in previous approaches). Additionally, we carefully account for the various scale dependent combinations of small parameters which appear. Some of these combinations in fact become of order unity for large mass scales and at high redshifts, and must therefore be treated non-perturbatively. Our approach allows us to do this, and also to account for multi-scale density correlations which appear in the calculation. We thus derive an accurate expression for the mass function which is based on approximations that are valid over a larger range of mass scales and redshifts than those of other authors. By tracking the terms ignored in the analysis, we estimate theoretical errors for our result and also for the results of others. We also discuss the complications introduced by the choice of smoothing filter function, which we take to be a top-hat in real space, and which leads to the dominant errors in our expression. Finally, we present a detailed comparison between the various expressions for the mass functions, exploring the accuracy and range of validity of each.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

ForSE: A GAN-based Algorithm for Extending CMB Foreground Models to Subdegree Angular Scales

We present ForSE (Foreground Scale Extender), a novel Python package that aims to overcome the current limitations in the simulation of diffuse Galactic radiation, in the context of cosmic microwave background (CMB) experiments. ForSE exploits the ability of generative adversarial neural networks (GANs) to learn and reproduce complex features present in a set of images, with the goal of simulating realistic and non-Gaussian foreground radiation at subdegree angular scales. This is of great importance in order to estimate the foreground contamination to lensing reconstruction, delensing, and primordial B-modes for future CMB experiments. We applied this algorithm to Galactic thermal dust emission in both total intensity and polarization. Our results show how ForSE is able to generate small-scale features (at 12') having as input the large-scale ones (80'). The injected structures have statistical properties, evaluated by means of the Minkowski functionals, in good agreement with those of the real sky and which show the correct amplitude scaling as a function of the angular dimension. Furthermore, the obtained thermal dust Stokes Q and U full-sky maps as well as the ForSE package are publicly available for download.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1982

Equations of motion for a flexible spacecraft-lumped parameter idealization

The equations of motion for a flexible vehicle capable of arbitrary translational and rotational motions in inertial space accompanied by small elastic deformations are derived in an unabridged form. The vehicle is idealized as consisting of a single rigid body with an ensemble of mass particles interconnected by massless elastic structure. The internal elastic restoring forces are quantified in terms of a stiffness matrix. A transformation and truncation of elastic degrees of freedom is made in the interest of numerical integration efficiency. Deformation dependent terms are partitioned into a hierarchy of significance. The final set of motion equations are brought to a fully assembled first order form suitable for direct digital implementation. A FORTRAN program implementing the equations is given and its salient features described.

Storch, Joel↗
DOE OSTI2018

Artificially Structured Semiconductors to Model Novel Quantum Phenomena

Award Period: September 1st, 2013 through February 15th, 2017 Submitted to the USDOE Office of Basic Energy Sciences By Aron Pinczuk and Shalom J. Wind Department of Applied Physics and Applied Mathematics Columbia University New York, NY 10027 January 2017 Award # DE-SC0010695 ABSTRACT Research in this project seeks to design, create and study a class of tunable artificial quantum structures in order to extend the range and scope of new and exciting physical phenomena and to explore the potential for new applications. Advanced nanofabrication was used to create an external potential landscape that acts as a lattice of confinement sites for electrons (and/or holes) in a two-dimensional electron gas in a high perfection semiconductor in such a manner that quantum interactions between different sites dictate the significant physics. Our current focus is on ‘artificial graphene’ (AG) in which a set of quantum dots (or sites) are patterned in a honeycomb lattice. The combination of leading edge nanofabrication with ultra-pure semiconductor materials in this project extends the frontier for small period, low-disorder AG systems, enabling the exploration of graphene physics in a semiconductor platform. TECHNICAL DESCRIPTION Contemporary condensed matter science has entered an era of discovery of new low-dimensional materials, such as graphene and other atomically thin materials, that exhibit exciting new physical phenomena that were previously inaccessible. Concurrent with the discovery and development of these new materials are impressive advancements in nanofabrication, which offer an ever-expanding toolbox for creating a myriad of high quality patterns at nanoscale dimensions. This project started about four years ago. Among its major achievements are the realizations of very small period artificial lattices with honeycomb topology in GaAs quantum wells. In our most recent work the periods of the ‘artificial graphene’ (AG) lattices extend down to 40 nm. These small periods are about three times smaller than previously reported in GaAs quantum wells. This milestone establishes a new state-of-the-art in fields of research and nanofabrication. In experiments using optical scattering methods we uncovered evidence that free electrons in the small period AG lattices display novel features that arise from the symmetry of the honeycomb lattice. These achievements create semiconductor platforms for explorations of novel states and effects that offer opportunities to create quasiparticles with tunable character. The quest for the discovery of novel quantum physics by nanofabrication of ‘artificial structures’ in semiconductor quantum structures overlaps with the development of quantum simulators. Nanopatterns were created at Columbia University by the group of co-PI Shalom Wind using a 100keV e-beam nanolithography instrument (along with associated processing) that is part of the Columbia Nano Initiative. Optical experiments were carried out in the group of PI Aron Pinczuk. GaAs/AlGaAs quantum wells(QWs) of world-class perfection that serve as electron hosts are the starting material grown by molecular beam epitaxy (MBE) by our partners Dr. Loren Pfeiffer (Princeton Univ.) and Prof. Michael Manfra (Purdue Univ.). The inductively coupled plasma reactive ion etching (ICP-RIE) was carried out at the PRISM Micro/Nano Fabrication Laboratory of Princeton University. Dr. Vittorio Pellegrini (Istituto Italiano di Tecnologia, Genoa, Italy) has contributed critical insight on this research. Two graduate students in this project Sheng Wang and Diego Scarabelli, graduated in the summer/fall of 2016. Dr. Yuliya Kuznetsova has been a postdoc in the group. The current work is led by Dr. Lingjie Du, a postdoctoral scientist that joined the group of the PI on October 15th, 2016. Since the start of this project we have focused primarily on developing protocols towards the fabrication of the artificial lattices and in the implementation of characterization methods to identify the new electron states that are created. A major milestone has been the realization of the Dirac cones that emerge in honeycomb lattices. In the next phases of this project, and as we achieve milestones, we wish to expand our experimental platform so that we will be better positioned to access emergent novel quantum behavior and phases of electrons in artificial lattices designed and fabricated with ‘exquisite’ precision. The AG lattices with greatly reduced disorder from nano-processing that we have already created demonstrate that we are poised for the next stage exploration of graphene physics and applications in semiconductor quantum structures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Fluctuating micro-heterogeneity in water–tert-butyl alcohol mixtures and lambda-type divergence of the mean cluster size with phase transition-like multiple anomalies

Water–tert-butyl alcohol (TBA) binary mixture exhibits a large number of thermodynamic and dynamic anomalies. These anomalies are observed at surprisingly low TBA mole fraction, with x{sub TBA} ≈ 0.03–0.07. We demonstrate here that the origin of the anomalies lies in the local structural changes that occur due to self-aggregation of TBA molecules. We observe a percolation transition of the TBA molecules at x{sub TBA} ≈ 0.05. We note that “islands” of TBA clusters form even below this mole fraction, while a large spanning cluster emerges above that mole fraction. At this percolation threshold, we observe a lambda-type divergence in the fluctuation of the size of the largest TBA cluster, reminiscent of a critical point. Alongside, the structure of water is also perturbed, albeit weakly, by the aggregation of TBA molecules. There is a monotonic decrease in the tetrahedral order parameter of water, while the dipole moment correlation shows a weak nonlinearity. Interestingly, water molecules themselves exhibit a reverse percolation transition at higher TBA concentration, x{sub TBA} ≈ 0.45, where large spanning water clusters now break-up into small clusters. This is accompanied by significant divergence of the fluctuations in the size of largest water cluster. This second transition gives rise to another set of anomalies around. Both the percolation transitions can be regarded as manifestations of Janus effect at small molecular level.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Improved renormalization group computation of likelihood functions for cosmological data sets

Evaluation of likelihood functions for cosmological large scale structure data sets (including CMB, galaxy redshift surveys, etc.) naturally involves marginalization, i.e., integration, over an unknown underlying random signal field. Recently, I showed how a renormalization group method can be used to carry out this integration efficiently by first integrating out the smallest scale structure, i.e., localized structure on the scale of differences between nearby data cells, then combining adjacent cells in a coarse graining step, then repeating this process over and over until all scales have been integrated. Here I extend the formulation in several ways in order to reduce the prefactor on the method's linear scaling with data set size. The key improvement is showing how to integrate out the difference between specific adjacent cells before summing them in the coarse graining step, compared to the original formulation in which small-scale fluctuations were integrated more generally. I suggest some other improvements in details of the scheme, including showing how to perform the integration around a maximum likelihood estimate for the underlying random field. In the end, an accurate likelihood computation for a million-cell Gaussian test data set runs in two minutes on my laptop, with room for further optimization and straightforward parallelization.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Mobility and coalescence of stacking fault tetrahedra in Cu

Stacking fault tetrahedra (SFTs) are ubiquitous defects in face-centered cubic metals. They are produced during cold work plastic deformation, quenching experiments or under irradiation. From a dislocation point of view, the SFTs are comprised of a set of stair-rod dislocations at the (110) edges of a tetrahedron bounding triangular stacking faults. These defects are extremely stable, increasing their energetic stability as they grow in size. At the sizes visible within transmission electron microscope they appear nearly immobile. Contrary to common belief, we show in this report, using a combination of molecular dynamics and temperature accelerated dynamics, how small SFTs can diffuse by temporarily disrupting their structure through activated thermal events. More over, we demonstrate that the diffusivity of defective SFTs is several orders of magnitude higher than perfect SFTs, and can be even higher than isolated vacancies. Finally, we show how SFTs can coalesce, forming a larger defect in what is a new mechanism for the growth of these omnipresent defects.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Interacting dark sector and precision cosmology

We consider a recently proposed model in which dark matter interacts with a thermal background of dark radiation. Dark radiation consists of relativistic degrees of freedom which allow larger values of the expansion rate of the universe today to be consistent with CMB data (H 0 -problem). Scattering between dark matter and radiation suppresses the matter power spectrum at small scales and can explain the apparent discrepancies between ΛCDM predictions of the matter power spectrum and direct measurements of Large Scale Structure LSS (σ 8 -problem). We go beyond previous work in two ways: 1. we enlarge the parameter space of our previous model and allow for an arbitrary fraction of the dark matter to be interacting and 2. we update the data sets used in our fits, most importantly we include LSS data with full k-dependence to explore the sensitivity of current data to the shape of the matter power spectrum. We find that LSS data prefer models with overall suppressed matter clustering due to dark matter - dark radiation interactions over ΛCDM at 3-4 σ. However recent weak lensing measurements of the power spectrum are not yet precise enough to clearly distinguish two limits of the model with different predicted shapes for the linear matter power spectrum. In two Appendices we give a derivation of the coupled dark matter and dark radiation perturbation equations from the Boltzmann equation in order to clarify a confusion in the recent literature, and we derive analytic approximations to the solutions of the perturbation equations in the two physically interesting limits of all dark matter weakly interacting or a small fraction of dark matter strongly interacting.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2010

Velocity structure of self-similar spherically collapsed halos

Using a generalized self-similar secondary infall model, which accounts for tidal torques acting on the halo, we analyze the velocity profiles of halos in order to gain intuition for N-body simulation results. We analytically calculate the asymptotic behavior of the internal radial and tangential kinetic energy profiles in different radial regimes. We then numerically compute the velocity anisotropy and pseudo-phase-space density profiles and compare them to recent N-body simulations. For cosmological initial conditions, we find both numerically and analytically that the anisotropy profile asymptotes at small radii to a constant set by model parameters. It rises on intermediate scales as the velocity dispersion becomes more radially dominated and then drops off at radii larger than the virial radius where the radial velocity dispersion vanishes in our model. The pseudo-phase-space density is universal on intermediate and large scales. However, its asymptotic slope on small scales depends on the halo mass and on how mass shells are torqued after turnaround. The results largely confirm N-body simulations but show some differences that are likely due to our assumption of a one-dimensional phase space manifold.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Systematic Parameterization of Lignin for the CHARMM Force Field

Plant cell walls have three primary components, cellulose, hemicellulose, and lignin, the latter of which is a recalcitrant, aromatic heteropolymer that provides structure to plants, water and nutrient transport through plant tissues, and a highly effective defense against pathogens. Overcoming the recalcitrance of lignin is key to effective biomass deconstruction, which would in turn enable the use of biomass as a feedstock for industrial processes. Our understanding of lignin structure in the plant cell wall is hampered by the limitations of the available lignin forcefields, which currently only account for a single linkage between lignins and lack explicit parameterization for emerging lignin structures both from natural variants and engineered lignin structures. Since polymerization of lignin occurs via radical intermediates, multiple C-O and C-C linkages have been isolated , and the current force field only represents a small subset of lignin the diverse lignin structures found in plants. In order to take into account the wide range of lignin polymerization chemistries, monomers and dimer combinations of C-, H-, G-, and S-lignins as well as with hydroxycinnamic acid linkages were subjected to extensive quantum mechanical calculations to establish target data from which to build a complete molecular mechanics force field tuned specifically for diverse lignins. This was carried out in a GPU-accelerated global optimization process, whereby all molecules were parameterized simultaneously using the same internal parameter set. By parameterizing lignin specifically, we are able to more accurately represent the interactions and conformations of lignin monomers and dimers relative to a general force field. This new force field will enables computational researchers to study the effects of different linkages on the structure of lignin, as well as construct more accurate plant cell wall models based on observed statistical distributions of lignin that differ between disparate feedstocks, and guide further lignin engineering efforts.

09 BIOMASS FUELS↗
DOE OSTI2021

Consistent Controls on Trace Metal Micronutrient Speciation in Wetland Soils and Stream Sediments

Trace metal are essential for microbially-mediated biogeochemical processes occurring in anoxic wetland soils and stream bed sediments, but low availability of these elements may inhibit anaerobic element cycling and transformations. Solid-phase speciation is likely a critical control on trace metal availability but has seen limited study in anoxic systems having concentrations similar to geological background levels, where metal limitations may be most prevalent. We have investigated trace metal concentrations and solid-phase speciation in three freshwater subsurface aquatic systems: marsh wetland soils, riparian wetland soils, and the sediments of a streambed. These systems displayed low solid-phase trace metal concentrations, generally at or below geological background levels, which generally followed the trend Zn > Cu ≈ Ni > Co and showed no correlation with major element compositions. All soils and sediments were dominated by quartz but varied in clay mineralogy as well as the organic matter, total sulfur, and total iron contents. X-ray absorption near-edge structure (XANES) spectroscopy shows that sulfur speciation in both wetlands is dominated by organic sulfur. Elemental sulfur and iron sulfides together made up <25% of the sulfur in the wetland soils, but the distribution between inorganic and organic forms was reversed in the stream sediments. Ferrous and ferric iron in clay minerals were common species identified by both XANES and extended X-ray absorption fine structure (EXAFS) spectroscopies at all sites. Iron(III) oxides were substantial components in all but the marsh wetland soils. Quantitative analysis of copper, nickel, and zinc XANES spectra revealed similar metal speciation across all sites. Copper speciation was dominated by sulfides, adsorbed species, and minor amounts of copper bound to organic matter; no metallic copper was detected. Nickel speciation also varied little and was dominated by nickel in clay mineral octahedral sheets and nickel sulfide, with adsorbed species also present. Zinc speciation was slightly more varied, with the marsh wetland soils and stream bed sediments containing adsorbed species, zinc associated with clay mineral structures, and zinc bound to reduced sulfur groups on organic matter, whereas the riparian wetland soils lacked clay-associated zinc but contained zinc sulfide. Trace metals bound to reduced sulfur occurred at every site, with a greater sulfur-bound fraction for copper. The fractional abundance of sulfur-bound species showed no relationship with soil or sediment total sulfur content, which varied by two orders of magnitude. More broadly, the observations in this study suggest that trace metal speciation in freshwater wetland soils and stream sediments is consistently dominated by a small set of recurring components which are distinct for each metal. Furthermore, this may represent a general geochemical phenomenon in anoxic soils and sediments containing trace metals at background concentrations (as low as 3 µg g -1 ) that was not predicted from systems that are contaminated with or naturally-enriched in copper, nickel, or zinc.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1992

Mosaic CCD method: A new technique for observing dynamics of cometary magnetospheres

On April 29, 1990, the plasma tail of Comet Austin was observed with a CCD camera on the 105-cm Schmidt telescope at the Kiso Observatory of the University of Tokyo. The area of the CCD used in this observation is only about 1 sq cm. When this CCD is used on the 105-cm Schmidt telescope at the Kiso Observatory, the area corresponds to a narrow square view of 12 ft x 12 ft. By comparison with the photograph of Comet Austin taken by Numazawa (personal communication) on the same night, we see that only a small part of the plasma tail can be photographed at one time with the CCD. However, by shifting the view on the CCD after each exposure, we succeeded in imaging the entire length of the cometary magnetosphere of 1.6 x 10(exp 6) km. This new technique is called 'the mosaic CCD method'. In order to study the dynamics of cometary plasma tails, seven frames of the comet from the head to the tail region were twice imaged with the mosaic CCD method and two sets of images were obtained. Six microstructures, including arcade structures, were identified in both the images. Sketches of the plasma tail including microstructures are included.

Saito, T.↗
NASA NTRS1998

The Stratigraphy and Evolution of the Lunar Crust

Reconstruction of stratigraphic relationships in the ancient lunar crust has proved to be a formidable task. The intense bombardment during the first 700 m.y. of lunar history has severely perturbed the original stratigraphy and destroyed the primary textures of all but a few nonmare rocks. However, a knowledge of the crustal stratigraphy as it existed prior to the cataclysmic bombardment about 3.9 Ga is essential to test the major models proposed for crustal origin, i.e., crystal fractionation in a global magmasphere or serial magmatism in a large number of smaller bodies. Despite the large difference in scale implicit in these two models, both require an efficient separation of plagioclase and mafic minerals to form the anorthositic crust and the mafic mantle. Despite the havoc wreaked by the large body impactors, these same impact processes have brought to the lunar surface crystalline samples derived from at least the upper half of the lunar crust, thereby providing an opportunity to reconstruct the stratigraphy in areas sampled by the Apollo missions. As noted, ejecta from the large multiring basins are dominantly, or even exclusively, of crustal origin. Given the most recent determinations of crustal thicknesses, this implies an upper limit to the depth of excavation of about 60 km. Of all the lunar samples studied, a small set has been recognized as "pristine", and within this pristine group, a small fraction have retained some vestiges of primary features formed during the earliest stages of crystallization or recrystallization prior to 4.0 Ga. We have examined a number of these samples that have retained some record of primary crystallization to deduce thermal histories from an analysis of structural, textural, and compositional features in minerals from these samples. Specifically, by quantitative modeling of (1) the growth rate and development of compositional profiles of exsolution lamellae in pyroxenes and (2) the rate of Fe-Mg ordering in orthopyroxenes, we can constrain the cooling rates of appropriate lunar samples. These cooling rates are used to compute depths of burial at the time of crystallization, which enable us to reconstruct parts of the crustal stratigraphy as it existed during the earliest stages of lunar history.

McCallum, I. Stewart↗
DOE OSTI2022

Development, verification, and validation of comprehensive acoustic fluid-structure interaction capabilities in an open-source computational platform

The acoustic fluid-structure interaction (FSI) formulation is a practical numerical approach for the seismic analysis of fluid-filled tanks. However, there are no verification and validation studies reported in the literature that demonstrate the ability of an acoustic FSI numerical model to predict responses important to structural and mechanical design for intense translational and rotational earthquake inputs. Herein, an acoustic FSI formulation is implemented in the open-source Multiphysics Object-Oriented Simulation Environment (MOOSE), and is formally verified and validated using analytical solutions and code-to-code verification, and experimental data, respectively. The analytical solutions are for small amplitude, unidirectional seismic inputs. The code-to-code verification utilizes a previously verified and validated Arbitrary Lagrangian-Eulerian (ALE) numerical model in the commercial finite element code LS-DYNA. The validation studies utilize a comprehensive data set assembled from results of 3D earthquake-simulator tests of a fluid-filled vessel. The acoustic numerical model in MOOSE is verified and validated for hydrodynamic pressures and support reactions except for cases that involve significant convective response. For small amplitude inputs, numerically predicted wave heights match those of the analytical solutions. The numerical model is not verified and validated for wave height calculations under intense 3D seismic inputs. The run times for the acoustic FSI simulations in MOOSE are an order of magnitude, or more, shorter than for the corresponding ALE simulations in LS-DYNA. The utility of the MOOSE acoustic FSI implementation is demonstrated by seismic analysis of a building equipped with a fluid-filled, advanced nuclear reactor.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Infrared spectroscopy of the syn -methyl-substituted Criegee intermediate: A combined experimental and theoretical study

An IR–vacuum ultraviolet (VUV) ion-dip spectroscopy method is utilized to examine the IR spectrum of acetaldehyde oxide (CH3CHOO) in the overtone CH stretch (2νCH) spectral region. IR activation creates a depletion of the ground state population that reduces the VUV photoionization signal on the parent mass channel. IR activation of the more stable and populated syn-CH3CHOO conformer results in rapid unimolecular decay to OH + vinoxy products and makes the most significant contribution to the observed spectrum. The resultant IR–VUV ion-dip spectrum of CH3CHOO is similar to that obtained previously for syn-CH3CHOO using IR action spectroscopy with UV laser-induced fluorescence detection of OH products. The prominent IR features at 5984 and 6081 cm−1 are also observed using UV + VUV photoionization of OH products. Complementary theoretical calculations utilizing a general implementation of second-order vibrational perturbation theory provide new insights on the vibrational transitions that give rise to the experimental spectrum in the overtone CH stretch region. The introduction of physically motivated small shifts of the harmonic frequencies yields remarkably improved agreement between experiment and theory in the overtone CH stretch region. The prominent features are assigned as highly mixed states with contributions from two quanta of CH stretch and/or a combination of CH stretch with an overtone in mode 4. The generality of this approach is demonstrated by applying it to three different levels of electronic structure theory/basis sets, all of which provide spectra that are virtually indistinguishable despite showing large deviations prior to introducing the shifts to the harmonic frequencies.

Chemistry↗
DOE OSTI2022

Advancing river corridor science beyond disciplinary boundaries with an inductive approach to catalyse hypothesis generation

Abstract A unified conceptual framework for river corridors requires synthesis of diverse site‐, method‐ and discipline‐specific findings. The river research community has developed a substantial body of observations and process‐specific interpretations, but we are still lacking a comprehensive model to distill this knowledge into fundamental transferable concepts. We confront the challenge of how a discipline classically organized around the deductive model of systematically collecting of site‐, scale‐, and mechanism‐specific observations begins the process of synthesis. Machine learning is particularly well‐suited to inductive generation of hypotheses. In this study, we prototype an inductive approach to holistic synthesis of river corridor observations, using support vector machine regression to identify potential couplings or feedbacks that would not necessarily arise from classical approaches. This approach generated 672 relationships linking a suite of 157 variables each measured at 62 locations in a fifth order river network. Eighty four percent of these relationships have not been previously investigated, and representing potential (hypothetical) process connections. We document relationships consistent with current understanding including hydrologic exchange processes, microbial ecology, and the River Continuum Concept, supporting that the approach can identify meaningful relationships in the data. Moreover, we highlight examples of two novel research questions that stem from interpretation of inductively‐generated relationships. This study demonstrates the implementation of machine learning to sieve complex data sets and identify a small set of candidate relationships that warrant further study, including data types not commonly measured together. This structured approach complements traditional modes of inquiry, which are often limited by disciplinary perspectives and favour the careful pursuit of parsimony. Finally, we emphasize that this approach should be viewed as a complement to, rather than in place of, more traditional, deductive approaches to scientific discovery.

54 ENVIRONMENTAL SCIENCES↗