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At least 1,765 records · Page 98

Amine Dynamics in Diamine-Appended Mg 2 (dobpdc) Metal–Organic Frameworks

In this work, variable-temperature 15 N solid-state NMR spectroscopy is used to uncover the dynamics of three diamines appended to the metal–organic framework Mg 2 (dobpdc) (dobpdc 4– = 4,4'-dioxidobiphenyl-3,3'-dicarboxylate), an important family of CO 2 capture materials. The results imply both bound and free amine nitrogen environments exist when diamines are coordinated to the framework open Mg 2+ sites. There are rapid exchanges between two nitrogen environments for all three diamines, the rates and energetics of which are quantified by 15 N solid-state NMR data and corroborated by density functional theory calculations and molecular dynamics simulations. The activation energy for the exchange provides a measure of the metal–amine bond strength. The unexpected negative correlation between the metal–amine bond strength and CO 2 adsorption step pressure reveals that metal–amine bond strength is not the only important factor in determining the CO 2 adsorption properties of diamine-appended Mg 2 (dobpdc) metal–organic frameworks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Storm Surge Modeling as an Application of Local Time-Stepping in MPAS-Ocean

This paper presents the first practical application of local time-stepping (LTS) schemes in the Model for Prediction Across Scales-Ocean (MPAS-O). We use LTS schemes in a single-layer, global ocean model that predicts the storm surge around the eastern coast of the United States during Hurricane Sandy. The variable-resolution meshes used are of unprecedentedly high resolution in MPAS-O, containing cells as small as 125 m wide in Delaware Bay. It is shown that a particular, third-order LTS scheme (LTS3) produces sea-surface height solutions that are of comparable quality to solutions produced by the classical four-stage, fourth-order Runge-Kutta method (RK4) with a uniform time step on the same meshes. Furthermore, LTS3 is up to 35% faster in the best cases considered, where the number of cells using the coarse time-step relative to those using the fine time-step is as low as 1:1. This shows that LTS schemes are viable for use in MPAS-O with the added benefit of substantially less computational cost. The results of these performance experiments inform us of the requirements for efficient mesh design and configuration of LTS regions for LTS schemes. In particular, we see that for LTS to be efficient on a given mesh, it is important to have enough cells using the coarse time-step relative to those using the fine time-step, typically at least 1:5 to see an increase in performance.

54 ENVIRONMENTAL SCIENCES↗

The metabolic regimes of 356 rivers in the United States

A national-scale quantification of metabolic energy flow in streams and rivers can improve understanding of the temporal dynamics of in-stream activity, links between energy cycling and ecosystem services, and the effects of human activities on aquatic metabolism. The two dominant terms in aquatic metabolism, gross primary production (GPP) and aerobic respiration (ER), have recently become practical to estimate for many sites due to improved modeling approaches and the availability of requisite model inputs in public datasets. We assembled inputs from the U.S. Geological Survey and National Aeronautics and Space Administration for October 2007 to January 2017. We then ran models to estimate daily GPP, ER, and the gas exchange rate coefficient for 356 streams and rivers across the continental United States. We also gathered potential explanatory variables and spatial information for cross-referencing this dataset with other datasets of watershed characteristics. Furthermore, this dataset offers a first national assessment of many-day time series of metabolic rates for up to 9 years per site, with a total of 490,907 site-days of estimates.

54 ENVIRONMENTAL SCIENCES↗

Rigidochromism of tetranuclear Cu( I )–pyrazolate macrocycles: steric crowding with trifluoromethyl groups

Macrocyclic Cu(I)–pyrazolate tetramers (Cu 4 pz 4 ) can fold into compact structures with luminescent Cu 4 cores whose emission wavelengths are sensitive to steric effects along the periphery of the macrocycle. Introducing CF 3 at the C 4 position of 3,5-di- t Bu-pyrazolate increases steric crowding that modifies the conformational behavior of the Cu 4 pz 4 complex, highlighted by a low-temperature martensitic transition. Variable-temperature analysis of solid-state luminescence reveal an unexpected blueshifting of emission with rising temperature.

Rajagopal, Shinaj K.↗

Semiconductor-to-metal transition of Bi{sub 2}Se{sub 3} under high pressure

Pressure-induced electrical transport properties of Bi{sub 2}Se{sub 3}, including Hall coefficient, carrier concentration, mobility, and electrical resistivity, have been investigated under pressure up to 29.8 GPa by in situ Hall-effect measurements. The results indicate that the structural and electronic phase transitions of Bi{sub 2}Se{sub 3} induce discontinuous changes in these electrical parameters. The significant anomaly in Hall coefficient at 5 GPa reveals an electronic topological transition deriving from the topological change of the band extremum (Van Hove singularity). Additionally, electrical resistivity measurements under variable temperatures show that the insulating state of Bi{sub 2}Se{sub 3} becomes increasingly stable with an increase of pressure below 9.7 GPa. But above 9.7 GPa, Bi{sub 2}Se{sub 3} enters into a fully metallic state. As the metallization occurs, the topological property of Bi{sub 2}Se{sub 3} disappears.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Secondary production of massive quarks in thrust

We present a factorization framework that takes into account the production of heavy quarks through gluon splitting in the thrust distribution for e{sup +}e{sup −} → hadrons. The explicit factorization theorems and some numerical results are displayed in the dijet region where the kinematic scales are widely separated, which can be extended systematically to the whole spectrum. We account for the necessary two-loop matrix elements, threshold corrections, and include resummation up to N{sup 3}LL order. We include nonperturbative power corrections through a field theoretical shape function, and remove the O(Λ{sub QCD}) renormalon in the partonic soft function by appropriate mass-dependent subtractions. Our results hold for any value of the quark mass, from an infinitesimally small (merging to the known massless result) to an infinitely large one (achieving the decoupling limit). This is the first example of an application of a variable flavor number scheme to final state jets.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Origin and enhancement of spin polarized current in diluted magnetic oxides by oxygen vacancies

Spin polarized current (SPC) is a crucial characteristic of diluted magnetic oxides due to the potential application of oxides in spintronic devices. However, most research has been focused on ferromagnetic properties rather than polarization of electric current, because direct measurements are difficult and the origin of SPC has yet to be fully understood. The method to increase the SPC percentage is beyond practical consideration at present. To address this problem, we focus on the role of oxygen vacancies (V{sub O}) on SPC, which are controlled by growing the Co-doped ZnO thin-films at room temperature in a reducing atmosphere [Ar + (1%–30%)H{sub 2}]. We found that the conductivity increases with an increase of V{sub O} via two independent channels: the variable range hopping (VRH) within localized states and the itinerant transport in the conduction band. The point contact Andreev reflection measurements at 4.2 K, where the electric conduction is governed only by the VRH mechanism, prove that the current flowing in the VRH hopping channel is SPC. The percentage of SPC increases with the introduction of V{sub O} and increase in its concentration. The transport measurement shows that by manipulating V{sub O}, one can control the percentage of VRH hopping conduction such that it can even dominate room temperature conduction. The highest achieved SPC ratio at room temperature was 80%.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Electrical, optical, and magnetic properties of amorphous yttrium iron oxide thin films and consequences for non-local resistance measurements

We present magnetic characterization, charge resistivity, and optical photoluminescence measurements on amorphous yttrium iron oxide thin films ( ⁠a-Y–Fe–O), with supporting comparisons to amorphous germanium (⁠ a-Ge) films. We measured magnetic properties with both SQUID magnetometry and polarized neutron reflectometry. These results not only confirm that a-Y–Fe–O is a disordered magnetic material with strong predominantly antiferromagnetic exchange interactions and a high degree of frustration, but also that it is best understood electrically as a disordered semiconductor. As with amorphous germanium, a-Y–Fe–O obeys expectations for variable-range hopping through localized electron states over a wide range of temperature. We also clarify the consequences of charge transport through such a semiconducting medium for non-local voltage measurements intended to probe spin transport in nominally insulating magnetic materials. We further compare non-local resistance measurements made with “quasi-dc” automated current reversal to ac measurements made with a lock-in amplifier. These show that the “quasi-dc” measurement has an effective ac current excitation with frequency up to approximately 22 Hz, and that this effective ac excitation can cause artifacts in these measurements including incorrect sign of the non-local resistance. Here, this comprehensive investigation of non-local resistance measurements in a-Y–Fe–O shows no evidence of spin transport on micrometer length scales, which is contrary to our original work, and in line with more recent investigations by other groups.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Exploring the interplay between distributed wind generators and solar photovoltaic systems

This study investigates the spatial and temporal dynamics of wind and solar energy generation across the continental United States, focusing on energy availability, reliability, variability, and cooperation. Using data from the National Renewable Energy Laboratory, we analyze the performance of wind turbines and photovoltaic systems, revealing distinct patterns in energy production and reliability. The classification of wind and solar zones based on energy availability and reliability provides valuable insights for renewable energy planning and grid integration strategies. Overall, this methodology contributes to understanding wind and solar interactions, which will lead to informing effective renewable energy deployment and grid integration efforts.

14 SOLAR ENERGY↗

Raman spectroscopy and x-ray diffraction of sp 3 CaC O 3 at lower mantle pressures

The exceptional ability of carbon to form sp 2 and sp 3 bonding states leads to a great structural and chemical diversity of carbon-bearing phases at nonambient conditions. Here we use laser-heated diamond-anvil cells combined with synchrotron x-ray diffraction, Raman spectroscopy, and first-principles calculations to explore phase transitions in CaC O 3 at P > 40 GPa . We find that postaragonite CaC O 3 transforms to the previously predicted P 2 1 / c CaC O 3 with sp 3 -hybridized carbon at 105 GPa ( ~ 30 GPa higher than the theoretically predicted crossover pressure). The lowest-enthalpy transition path to P2 1 / c CaC O 3 includes reoccurring sp 2 and sp 3 CaC O 3 intermediate phases and transition states, as revealed by our variable-cell nudged-elastic-band simulation. Raman spectra of P 2 1 / c CaC O 3 show an intense band at 1025 c m -1 , which we assign to the symmetric C-O stretching vibration based on empirical and first-principles calculations. This Raman band has a frequency that is ~ 20 % low-ymmetric C-O stretching in sp 2 CaC O 3 due to the C-O bond length increase across the sp 2 ~ sp 3 transition and can be used as a fingerprint of tetrahedrally coordinated carbon in other carbonates.

36 MATERIALS SCIENCE↗

IEEE 1547 Standards Advancing Grid Modernization

Technology advances including development of advanced distributed energy resources (DER) and grid-integrated operations and controls functionalities have surpassed the requirements in current standards and codes for DER interconnection with the distribution grid. The full revision of IEEE Standards 1547 (requirements for DER-grid interconnection and interoperability) and 1547.1 (test procedures for conformance to 1547) are establishing requirements and best practices for state-of-the-art DER including variable renewable energy sources. The revised standards will also address challenges associated with interoperability and transmission-level effects, in addition to strictly addressing the distribution grid needs. This paper provides the status and future direction of the ongoing development focus for the 1547 standards.

1547↗

Geometric Analysis Based Double Closed-loop Iterative Learning Control of Output PDF Shaping of Fiber Length Distribution in Refining Process

In order to improve the pulp quality and to reduce the energy consumption, the fiber length distribution (FLD) is generally employed as one of the important technological indexes in the refining process. Considering that the traditional mean and variance of fiber length are unable to adequately characterize the non-Gaussian distribution properties, this paper proposes a novel geometric analysis based double closed-loop iterative learning control (ILC) method for probability density function (PDF) shaping of output FLD in the refining process. Primarily, a RBF neural network (NN) with Gaussian-type is utilized to approximate the square root PDF in the inner loop, where the RBF basis function parameters (center and width) are tuned between any two adjacent batches by using an ILC law, and the subspace identification method can be applied to establish the state-space model of weight vector. Then, for the sake of accelerating the convergence rate of the closed-loop sysyem, a geometric analysis based ILC method is adopted in the outer loop. Lastly, both simulation and experiments demonstrate the effectiveness and practicability of the proposed approach.

42 ENGINEERING↗

Luminescence Properties of Eu{sup 3+}-Doped K{sub 1–} {sub x}Mg{sub 1–} {sub x}Sc(Lu){sub 1+} {sub x}(MoO{sub 4}){sub 3} (0 ≤ x ≤ 0.5) Solid Solutions

K{sub 1–x}Mg{sub 1–} {sub x}Sc(Lu){sub 1+} {sub x}(MoO{sub 4}){sub 3} (0 ≤ x ≤ 0.5) solid solutions have been prepared by solid-state reactions. The synthesized phases of variable composition have been characterized by X-ray diffraction and differential thermal analysis, and their luminescence excitation and luminescence spectra have been obtained. We have measured their spectroscopic and luminescent characteristics (luminescence excitation spectra, short- and long-lived photoluminescence spectra, and long-lived emission lifetime).

36 MATERIALS SCIENCE↗

Measurement of kT splitting scales in W->lv events at sqrt(s)=7 TeV with the ATLAS detector

CERN-LHC. A measurement of the splitting scales, as defined by the kT clustering algorithm, for final states containg a W boson produced in proton-proton collisions at a centre-of-mass energy 7 TeV. The measurements uses the full 2010 data sample with a total integrated luminsoity of 36 pb-1. The measurements are made separately for W bosons decaying into electron and muuon final states. Details of the splitting scale variable d_k are described in the paper. Data on the four hardest splitting scales d0,d1,d2 and d3 are presented together with their ratios.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

A manifold learning perspective on surrogate modeling of nitrate concentration in the Kansas River

Abstract A non-linear surrogate model of nitrate concentration in the Kansas River (USA) is described. The model is an (almost) Piece-wise Linear response surface that provides a mean field approximation to the dynamics of the measured data for nitrate plus nitrite (target product) correlations to turbidity and chlorophyll-a concentrations (input variables). The method extends the United States Geological Survey’s linear procedures for surrogate data modeling allowing for better approximations for river systems exhibiting algal blooms due to nutrient-rich source waters. The model and visualization procedures illustrated in the Kansas River example should be generally applicable to many medium-size rivers in agricultural regions.

Tufillaro, Nicholas (ORCID:0009000628968832)↗

Capacity Payments in Restructured Markets under Low and High Penetration Levels of Renewable Energy

There is considerable debate about the degree to which restructured markets perform successfully in their use of capacity markets. In providing appropriate incentives for new and existing generation to meet reliability requirements, a variety of capacity market designs have developed across RTOs and ISOs in the United States and internationally. Growing levels of variable renewable energy (VRE) resources arguably create new challenges for capacity market designs, because VREs suppress energy prices while providing relatively little capacity, with these effects increase with VRE penetration. The purpose of this report is threefold. First, we provide a brief outline of the purpose and design of various capacity markets under consideration using variable resource requirement (VRR) demand curves. Second, we discuss some of the main challenges raised in existing literature and a set of interviews that we conducted with market participants, regulators, and observers, including where there substantive differences in opinion. Third, we consider some of the challenges that may be specific to higher penetration levels of VRE. While the well known 'merit order' effect from VRE can be expected to suppress wholesale energy prices and revenue, this may be partly mitigated by increased capacity payments and the greater importance of AS payments for flexible capacity. The potential for greater reliance on capacity markets for generator revenues may amplify any inefficiency and costs associated with capacity price volatility and other suboptimal market design choices. Regulatory intervention to ensure adequate capacity payments and ancillary service revenue may become more prevalent under current market designs as the timescale for market signals shifts increasingly from near term (e.g., day-ahead in wholesale electricity markets) to longer term (annual intervals in capacity markets). Our review and discussion with market participants suggest substantive challenges may remain in implementing capacity markets that provide both adequate operational and investment incentives, particularly under high-VRE scenarios with greater need for flexible capacity.

14 SOLAR ENERGY↗

Riverine organic matter functional diversity increases with catchment size

A large amount of dissolved organic matter (DOM) is transported to the ocean from terrestrial inputs each year (~0.95 Pg C per year) and undergoes a series of abiotic and biotic reactions, causing a significant release of CO 2 . Combined, these reactions result in variable DOM characteristics (e.g., nominal oxidation state of carbon, double-bond equivalents, chemodiversity) which have demonstrated impacts on biogeochemistry and ecosystem function. Despite this importance, however, comparatively few studies focus on the drivers for DOM chemodiversity along a riverine continuum. Here, we characterized DOM within samples collected from a stream network in the Yakima River Basin using ultrahigh-resolution mass spectrometry (i.e., FTICR-MS). To link DOM chemistry to potential function, we identified putative biochemical transformations within each sample. We also used various molecular characteristics (e.g., thermodynamic favorability, degradability) to calculate a series of functional diversity metrics. We observed that the diversity of biochemical transformations increased with increasing upstream catchment area and landcover. This increase was also connected to expanding functional diversity of the molecular formula. This pattern suggests that as molecular formulas become more diverse in thermodynamics or degradability, there is increased opportunity for biochemical transformations, potentially creating a self-reinforcing cycle where transformations in turn increase diversity and diversity increase transformations. We also observed that these patterns are, in part, connected to landcover whereby the occurrence of many landcover types (e.g., agriculture, urban, forest, shrub) could expand DOM functional diversity. For example, we observed that a novel functional diversity metric measuring similarity to common freshwater molecular formulas (i.e., carboxyl-rich alicyclic molecules) was significantly related to urban coverage. These results show that DOM diversity does not decrease along stream networks, as predicted by a common conceptual model known as the River Continuum Concept, but rather are influenced by the thermodynamic and degradation potential of molecular formula within the DOM, as well as landcover patterns.

54 ENVIRONMENTAL SCIENCES↗

SolarView: Georgia Solar Adoption in Context

The local-national gap is a problem currently plaguing the adoption of emerging technologies targeted at resolving energy transition issues that are characterized by disparities in the adoption of innovations and policies on a local level in response to national policy implementation. These disparities reflect a complex system of technical, economic, social, political, and ecological factors linked to the perceptions held by communities and how they see energy development and national/global policy goals. This dataset is an attempt to bridge the local-national gap regarding solar PV adoption in the State of Georgia (U.S.) by aggregating variables from seven different publicly-available sources. The objective of this activity was to design a resource that would help researchers interested in the context underlying solar adoption on the local scale of governance (e.g., the county level). The SolarView database includes information necessary for informing policy-making activities such as solar installation information, a historical county zip code directory, county-level census data, housing value indexes, renewable energy incentive totals, PV rooftop suitability percentages, and utility rates. As this is a database from multiple sources, incomplete data entries are noted.

14 SOLAR ENERGY↗