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At least 1,369 records · Page 76

Coupled social and infrastructure approaches for enhancing solar energy adoption. Final Report

The goal of this project was to work with rural electric cooperatives to facilitate the diffusion of solar energy adoption in households located in the rural and semi-urban areas of Virginia by identifying social and behavioral factors that might be unique to rural regions; and develop a model to calculate the solar adoption propensity score for household based on their demographics, social and behavioral characteristics which would provide an objective metric to cooperatives that can be further used to do targeted marketing of rooftop solar panels. This was achieved through the following tasks: (1) Conducted a survey of the members of Virginia electric cooperatives to identify demographic, social, financial and behavioral attributes of individuals who are likely to adopt rooftop solar panels. (2) Developed a highly detailed, data-driven, agent-based model of the population of Virginia, focusing on the rural regions. (3) Developed diffusion models that use social, behavioral, and demographic factors, and peer effects to study their impact on solar adoption in rural areas. (4) Built a prototype tool based on the diffusion model to help study market segmentation in rural areas and made it available to National Rural Electric Cooperative Association (NRECA). (5) Results and recommendations derived from the model were provided to NRECA to be shared with participating cooperatives. (6) Results were published in peer reviewed journals, conference proceedings and book chapters, and ideas disseminated through presentations and newsletters. There were several important methodological contributions made under this project which are detailed in the published papers, including: (1) Built a decision-adjusted model for predicting adoptors with imbalanced training data; (2) designed seeding strategies to maximize adoption given a fixed budget; (3) built a methodology to compare different agent based models; (4) created models to identify important factors that influence decision to adopt solar panels; and (5) built a methodology for building household profiles of solar generation to study the duck curve phenomenon. The team included members from the University of Virginia (lead), National Rural Electric Cooperative Association (NRECA), Arizona State University, Virginia Tech and Sandia National Laboratory. Note that no individual entity or stakeholder has incentive to promote solar in rural regions. Most of the research and work focuses around urban regions where the potential for growth in solar adoption is higher due to higher population density. This puts rural areas at a disadvantage. By improving the diffusion of solar adoption in rural parts of the country, we can not only provide clean energy to rural areas but also promote job growth and improves energy independence.

14 SOLAR ENERGY↗

Material properties of aqueous potassium acetate solutions for use in liquid desiccant air conditioning

We present thermophysical properties of aqueous potassium acetate solutions relevant to their application as a liquid desiccant in air-conditioning systems. Liquid desiccant air conditioners could provide up to 80% energy savings compared to high-efficiency vapor compression air conditioners. However, the commonly used liquid desiccants, particularly chloride salt solutions, are highly corrosive. This precludes the use of metallic components, necessitating specialized plastics and thereby driving up cost, weight, and limiting operational temperature and pressure ranges. Potassium acetate has been identified as a less corrosive alternative, potentially enabling broader material compatibility in LDAC components. In this study we systematically measured and modelled key thermophysical properties of KAc solutions density, vapor pressure, viscosity, specific heat capacity, phase behavior, and diffusion coefficient across a range of concentrations (10 - 70wt%) and temperatures. For instance, KAc exhibits a vapor pressure of 3.1 kPa at 50wt% and 40degrees C, demonstrating dehumidification capability comparable to chloride salts. By providing an extended dataset and associated models, this work advances the understanding needed to design energy-efficient, corrosion mitigating LDAC system.

36 MATERIALS SCIENCE↗

Rosenbluth-like separation of the $J/ψ$ near-threshold photoproduction: An access to the gluon gravitational form factors at high t

Here, we perform analysis of the near-threshold $J/\psi $ photoproduction data off the proton based on two theoretical approaches, GPD \cite{Guo3} and holographic \cite{Zahed2}, that represent the differential cross sections as powers of the skewness parameter with coefficients that depend only on the momentum transfer $t$. This allows to separate kinematically the corresponding coefficient functions, in much the same way as this is done for the electric and magnetic form factors using the Rosenbluth separation. We examine the independence of the extracted functions with the photon beam energy. These functions, under additional assumptions, are related to the proton's gluon Gravitational Form Factors (gGFFs). We compare the extracted functions with lattice calculations of the gGFFs in the region of $0.5<|t|<2$~GeV$^{2}$, where they overlap. Such analysis demonstrates the possibility of extracting some combinations of the gGFFs from the data at high $t$, complementary to the lattice calculations available in the low $t$ region. However, higher statistics are needed to more accurately check the predicted scaling behavior of the data and compare with the lattice results, thus testing and comparing the theoretical assumptions used in the GPD and holographic models.

Pentchev, Lubomir [Thomas Jefferson National Accel↗

Electronic properties and optical spectra of donor–acceptor conjugated organic polymers

Organic semiconductors based on conjugated donor-acceptor (D–A) polymers are a unique platform for electronic, spintronic, and energy-harvesting devices. Understanding the electronic structure of D–A polymers with a small band gap is essential for developing next-generation technologies. Here, we investigate the electronic structure and optical spectra of cyclopentadithiophene-based closed/open-shell D–A polymers using density functional theory and the Bethe–Salpeter equation based on G 0 W 0 approximation. We explored the role of different acceptor units and chemical substitutions on the structural changes and, more importantly, electronic, optical, and dielectric behavior. We found that the computed first exciton peak of the polymers agreed well with the available experimentally measured optical gap. Furthermore, D–A polymers with open-shell character display higher dielectric constant than the closed-shell polymers. We show that the exceptional performance of polycyclopentadithiophene-thiophenylthiadiazoloquinoxaline (PCPDT-TTQ) as a scalable n-type material for Faradaic supercapacitors can be partly ascribed to its elevated dielectric constant. Consequently, these D–A polymers, characterized by their high dielectric constants, exhibit significant potential for various applications, including energy storage, organic electronics, and the production of dielectric films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Dicyanobenzothiadiazole (DCBT) Organic Dye as a Visible Light Absorbing Strong Photoinduced Oxidant with a 16 Microsecond Long–Lived Excited State

Strong photoinduced oxidants are important to organic synthesis and solar energy conversion, to chemical fuels or electric. For these applications, visible light absorption is important to solar energy conversion and long–lived excited states are needed to drive catalysis. With respect to these desirable qualities, a series of five 5,6–dicyano[2,1,3]benzothiadiazole (DCBT) dyes are examined as organic chromophores that can serve as strong photooxidants in catalytic systems. The series utilizes a DCBT core with aryl groups on the periphery with varying electron donation strengths relative to the core. The dyes are studied via both steady–state and transient absorption and emission studies. Additionally, computational analysis, voltammetry, crystallography, and absorption spectroelectrochemistry are also used to better understand the behavior of these dyes. Ultimately, a strong photooxidant is arrived at with an exceptionally long excited state lifetime for an organic chromophore of 16 µs. Finally, the long–lived excited state photosensitizer is well–suited for use in catalysis, and visible light driven photosensitized water oxidation is demonstrated using a water–soluble photosensitizer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited states

Pyrene fluorescence after a high-energy electronic excitation exhibits a prominent band shoulder not present after excitation at low energies. The standard assignment of this shoulder as a non-Kasha emission from the second-excited state (S 2 ) has been recently questioned. To elucidate this issue, we simulated the fluorescence of pyrene using two different theoretical approaches based on vertical convolution and nonadiabatic dynamics with nuclear ensembles. To conduct the necessary nonadiabatic dynamics simulations with high-lying electronic states and deal with fluorescence timescales of about 100 ns of this large molecule, we developed new computational protocols. The results from both approaches confirm that the band shoulder is, in fact, due to S 2 emission. We show that the non-Kasha behavior is a dynamic-equilibrium effect not caused by a metastable S 2 minimum. However, it requires considerable vibrational energy, which can only be achieved in collisionless regimes after transitions into highly excited states. This strict condition explains why the S 2 emission was not observed in some experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Out-of-equilibrium interactions and collective locomotion of colloidal spheres with squirming of nematoelastic multipoles

Many living and artificial systems show similar emergent behavior and collective motions on different scales, starting from swarms of bacteria to synthetic active particles, herds of mammals, and crowds of people. What all these systems often have in common is that new collective properties like flocking emerge from interactions between individual self-propelled or driven units. Such systems are naturally out-of-equilibrium and propel at the expense of consumed energy. Mimicking nature by making self-propelled or externally driven particles and studying their individual and collective motility may allow for deeper understanding of physical underpinnings behind collective motion of large groups of interacting objects or beings. Here, in this work, using a soft matter system of colloids immersed into a liquid crystal, we show that resulting so-called nematoelastic multipoles can be set into a bidirectional locomotion by external oscillating electric fields. Out-of-equilibrium elastic interactions between such colloidal objects lead to collective flock-like behaviors emerging from time-varying elasticity-mediated interactions between externally driven propelling particles. Repulsive elastic interactions in the equilibrium state can be turned into attractive interactions in the out-of-equilibrium state under applied external electric fields. We probe this behavior at different number densities of colloidal particles and show that particles in dense dispersions collectively select the same direction of a coherent motion due to elastic interactions between near neighbors. In our experimentally implemented design, their motion is highly ordered and without clustering or jamming often present in other colloidal transport systems, which is promising for technological and fundamental-science applications, like nano-cargo transport, out-of-equilibrium assembly, and microrobotics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Accelerating the Adoption of the Solid Panel Structural System

This report, "Accelerating the Adoption of the Solid Panel Structural System", explores the structural properties, capabilities, and applications for an innovative “studless” building system that uses a plate-like approach and “Perfect Wall” principles for an efficient, durable, and robust wall system. A comprehensive testing regime was completed to fully characterize the structural behavior of the Solid Panel Structural system. These results were used to develop an engineering guide that can be used by architects and engineers for design and code approval.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Deformation Mechanisms at Grain Boundaries in Polycrystals (Final Report)

Despite its significance in polycrystalline materials, there have been few experimental investigations of the activity of grain boundary sliding (GBS) and the relationship between GBS and slip transmission at grain boundaries. This work addressed this knowledge gap by an experimental and analytical investigation into the interactions between grain boundary sliding (GBS) and slip transmission plastic deformation mechanisms, and how these are impacted by local microstructure. Polycrystalline columnar aluminum of 99.99% purity was examined as a highly modellable system for characterizing grain boundary-local deformation mechanism interaction. High-resolution, large field-of-view strain fields and grain orientation information were captured and statistically analyzed to identify deformation activity with respect to the local microstructure, using a combination of scanning electron microscopy and digital image correlation (SEM-DIC) with electron backscatter diffraction (EBSD). Alignment between the lower-resolution electron backscatter diffraction (EBSD) data and the higher-resolution strain fields was significantly improved by clustering of strain data within an EBSD-defined boundary mantle. Although this work specifically focuses on characterizing the relationship between grain boundary sliding (GBS) and slip transmission, the developed experimental approach, multimodal data alignment process, and automated displacement discontinuity measurement process can be used to study a variety of mechanism interactions across a broad range of materials. Regarding GBS and slip transmission interaction, significant findings include that (1) grain boundaries that slide easily do not facilitate slip transmission; (2) substantial gradients in GBS magnitude could be found along the length of individual grain boundaries, and these were caused by strain discontinuities across the boundary related to deformation anisotropy between adjacent grains; (3) direct transmission and GBS were anti-compatible and facilitated by opposing boundary types (low misorientation and high energy grain boundaries respectively); (4) increased GBS activity was correlated with decreased indirect transmission behavior; (5) GBS accommodation at triple junctions was enabled by intragranular plasticity; and (6) the local intragranular plastic strain discontinuity between grains determined the magnitude of GBS gradients. The experimental strain fields were compared to that of a tangent crystal plasticity finite element (CPFE) model developed by collaborators (Mr. Ajey Venkataraman and Professor Michael Sangid, Purdue University). Implication of this work for improving CPFE models and deformation prediction are discussed. This work provides insight into the nature of these mechanisms and can be used to identify strain transfer criteria that can lead to improved GBS-sensitive crystal plasticity models.

36 MATERIALS SCIENCE↗

Elucidating grain boundary energy minimization mechanisms in textured Ca-doped alumina with inclination-dependent Monte Carlo Potts simulations

The grain growth behavior of textured Ca-doped alumina is compared to Monte Carlo Potts (MCP) simulations to investigate the effect of anisotropic grain boundary (GB) properties on local boundary migration. Experimentally, the growth of textured Ca-doped alumina results in highly elongated grains. The relative GB energy distribution is measured using the thermal groove method before and after heat treating at 1600°C, finding that high energy GBs are eliminated during grain growth. No significant difference in the GB energy distributions is found between the long and short axes of the elongated grains, suggesting that anisotropic mobility may be responsible for the grain shape. However, MCP simulations with anisotropic mobility as a function of plane inclination do not result in grains with distinct morphologies, regardless of the degree of anisotropy introduced. The final grain shape after grain growth of textured Ca-doped alumina resembles that of the MCP simulations using an anisotropic GB energy as a cosine function of plane inclination. Several energy functions are tested and only those that mathematically impose a torque (second derivative of energy with respect to the plane inclination angle) result in elongated grains. Although area reduction is the dominant energy minimization mechanism, these results suggest that local GB migration is affected by anisotropic GB energy and torque and alternative mechanisms like GB replacement and reorientation.

36 MATERIALS SCIENCE↗

Nanostructural and rheological transitions of pH-responsive supramolecular systems involving a zwitterionic amphiphile and a triamine

Supramolecular aqueous complexes of a synthesized zwitterionic surfactant, 2-(dimethyl(octadecyl)ammonio)acetate (stearyl betaine) and diethylenetriamine, have been found to display pH-tunable rheological properties without the need for a co-surfactant. For this supramolecular system, the dynamically changing interplay among the constituents is responsible for the rich phase behavior including hollow nanotubules, bilayers, and vesicles. A further hypothesis is that hollow nanotubular structure is highly desirable for achieving chain entanglement geometries with reduced mesh size. The rheological properties of the suspension were measured using a rotational rheometer. An analysis using zero-shear viscosities at various temperatures as well as differential scanning calorimetry(DSC) helped shed light on thermodynamic and phase transitions taking place. The morphology of the suspension was analyzed by using a combination of small angle x-ray scattering(SAXS) and atomic force microscopy(AFM). Large steady-shear viscosities (up to ~160 Pa.s) and viscoelastic behavior was observed in acidic conditions which diminished upon increasing the pH. A novel analysis consisting of measured thermodynamic quantities such as activation energy(E a ) and enthalpy of transition(ΔH T ) further allude to the rich pH-sensitive nanoarchitecture of the system. Rather than commonly observed wormlike micelles, hollow nanotubules, as long as 1.6 µm were observed at pH 4 which disintegrated to bilayer sheets and vesicles upon increasing pH. Finally, gaining a comprehensive understanding from all the results, a transition mechanism between different suspension architectures was proposed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Third-body stabilization of supercritical CO 2 in CO oxidation: development and application of a ReaxFF force field for the CO/O/CO 2 system

Supercritical CO 2 (scCO 2 ) plays a crucial role as a solvent in separation processes, advanced power cycles, and materials processing. Nonetheless, the atomistic comprehension of how the dense scCO 2 matrix influences the fundamental reaction of carbon monoxide (CO) is still insufficiently explored. Experimental studies and molecular dynamics (MD) simulations frequently fail to detect the highly reactive, transient intermediates, such as atomic oxygen (O), that drive these reactions. Here, to address this issue, we have developed a novel ReaxFF reactive force field for the CO 2 /CO/O system. The force field parameters were calibrated using density functional theory and second-order Møller-Plesset calculations to model CO 2 crystal properties, intermolecular interactions, bond dissociation curves, and reaction energy barriers. The force field reproduces the cohesive energy of the CO 2 crystal, the pressure characteristics of bulk scCO 2 , the equation-of-state behavior over a wide pressure–density range, the pressure dependence of the C–O bond length under compression, and the structural properties of liquid and scCO 2 , as documented by experiments, ab-initio MD, and prominent non-reactive models. The force field was subsequently applied to study the CO + O → CO 2 reaction. In a dilute environment, the reaction is inefficient as the newly formed CO 2 rapidly dissociates due to excess kinetic and potential energy acquired from the exothermic reaction. Conversely, in a dense scCO 2 environment, the surrounding matrix acts as an efficient third body, stabilizing the emerging CO2 product via molecular collisions. Statistical analysis confirms an average excess energy dissipation of 133.9 ± 3.6 kcal/mol over 112.4 ± 17.9 ps. Kinetic energy decomposition reveals that ∼ 92% of the excess kinetic energy is stored in internal (rotational and vibrational) degrees of freedom. This ReaxFF force field establishes a mechanistic foundation for third-body stabilization in dense reactive environments.

Chowdhury, Emdadul Haque [Pennsylvania State Univ.↗

Iron-sandstone synergy: Advancing in-situ hydrogen production from natural gas via electromagnetic heating

Here, to address the escalating demands for decarbonization in the petroleum industry, a carbon-zero technology, known as in-situ hydrogen (H 2 ) production via electromagnetic (EM)-assisted catalytic heating, has recently been proposed for generating and extracting clean H 2 directly from petroleum reservoirs. Although preliminary techno-economic analyses show significant potential of this emerging technology for clean and affordable hydrogen, the fundamentals of natural gas conversion to H 2 in the presence of reservoir rocks are poorly understood. In this study, we explore the synergy between sandstone and artificial iron-based catalysts in enhancing in-situ H 2 production from methane (CH 4 ) cracking under EM irradiation. The dynamic behaviors of sandstone under EM heating are comprehensively investigated, including its thermal behaviors, thermal runaway (TR) phenomenon, gas generation during TR, and energy consumption. We found that sandstone demonstrates an evident natural catalytic effect for promoting CH 4 conversion to H 2 , enabling H 2 production starting at about 394 °C. The natural catalytic role of iron minerals in sandstone is elucidated using various advanced characterization techniques. Remarkably, when adding iron catalysts into the sandstone, the highest H 2 concentration and CH 4 conversion reaches 91 mol.% and 80%, respectively, at a temperature of 666 °C, while they are 50 mol.% and 35%, respectively, for the sample consisting of iron catalysts and quartz at the same level of temperature. This result indicates a strong iron-sandstone synergy and a potential to stimulate H 2 production by leveraging this synergy. Throughout the experimental process, the generation of carbon oxides (CO and CO 2 ) is negligible. These findings pave a pathway towards future pilot for carbon-zero in-situ H 2 production from sandstone gas reservoirs.

03 NATURAL GAS↗

Interplay between Facets and Defects during the Dissociative and Molecular Adsorption of Water on Metal Oxide Surfaces

Both surface terminations and defects play a central role in determining how water interacts with metal oxides, thereby setting important properties of the interface that govern reactivity such as the type and distribution of hydroxyl groups. However, the interconnections between facets and defects remain poorly understood, limiting the usefulness of conventional notions such as that hydroxylation is controlled by metal cation exposure at the surface. Here, using hematite (α-Fe 2 O 3 ) as a model system, we show how oxygen vacancies overwhelm surface cation-dependent hydroxylation behavior. Synchrotron-based ambient-pressure X-ray photoelectron spectroscopy was used to monitor the adsorption of molecular water and its dissociation to form hydroxyl groups in situ on (001), (012), or (104) facet-engineered hematite nanoparticles. Supported by density functional theory calculations of the respective surface energies and oxygen vacancy formation energies, the findings show how oxygen vacancies are more prone to form on higher energy facets and induce surface hydroxylation at extremely low relative humidity values of 5 x10 - 5 %. Further, when these vacancies are eliminated, the extent of surface hydroxylation across the facets is as expected from the areal density of exposed iron cations at the surface. These findings help answer fundamental questions about the nature of reducible metal oxide-water interfaces in natural and technological settings and lay the groundwork for rational design of improved oxide-based catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Multiplicity and pseudo-rapidity density distributions of charged particles produced in pp, pA and AA collisions at RHIC & LHC energies

Multiplicity and pseudorapidity (η) density (d N ch /dη) distributions of charged hadrons provide key information towards understanding the particle production mechanisms and initial conditions of high-energy heavy-ion collisions. However, detector constraints limit the η-range across which charged particle measurements can be carried out. Extrapolating the measured distributions to large η-range by parameterizing measured distributions and by using calculations from event generators, we characterize the production of charged particles over the full kinematic range. In the present study, we use three different ansätze to obtain quantitative descriptions of the shape of pseudorapidity distributions of charged hadrons produced in pp, p–A, and A–A collisions for beam energies ( s NN ) ranging from a few GeV to a few TeV corresponding to RHIC and LHC energies. We study the limiting fragmentation behavior in these collisions and report evidence for participant-scaling violations in high-energy collisions at the TeV scale. We additionally examine measured pseudorapidity distributions to constrain models describing initial conditions of particle production. We predict the centrality dependence of charged particle multiplicity distributions at FAIR and NICA energies and give an estimation of charged particle multiplicity at η = 0 for the proposed HE-LHC and FCC energies.

Physics↗

Coherent-control phase lag across doubly excited atomic strontium resonances in an ω - 2 ω interference scheme

Accurate calculations of phase lag associated with coherent control where an excited system decays into more than one product channel have recently been reported for atomic barium in Wang and Greene [Y. Wang and C. H. Greene, Phys. Rev. A 105, 013113 (2022)]. The present study extends the calculations to make predictions of that observable for another alkaline-earth-metal atom, strontium, with a discussion of its spectrum and phase lag for energies between the Sr + 4⁢d 3/2 and 4⁢d 5/2 thresholds. Here, we explore the physics influenced by the electron correlations of strontium and the long-range Coulomb potential. The behavior of the phase lag cannot be simply addressed by a time-delay analysis, although the latter is often used to address the prominent channel of resonance decay of doubly excited states.

74 ATOMIC AND MOLECULAR PHYSICS↗

Dual Mechanism for Transient Capacitance Anomaly in Improper Ferroelectrics

Negative capacitance (NC) effects in ferroelectrics can potentially break fundamental limits of power dissipation known as “Boltzmann tyranny.” However, the origin of transient NC of ferroelectrics, which is attributed to two different mechanisms involving free-energy landscape and nucleation, is under intense debate. Here, we report the coexistence of transient NC and an S-shaped anomaly during the switching of ferroelectric hexagonal ferrites capacitor in an RC circuit. The early-stage NC arises from the nucleation process, while the late-stage S-shaped anomaly corresponds to a nascent NC associated with the free-energy landscape. The entire waveform can be reproduced using a hybrid model that simultaneously incorporates these two mechanisms. These results highlight the multivariable free-energy landscape of hexagonal ferrites that enables an abrupt change of the internal field and demonstrate that the two mechanisms are not mutually exclusive, resolving the long-standing debate. In conclusion, the behavior of the S-shaped anomaly also provides a pathway to extract parameters of free-energy landscape and switching dynamics.

Capacitance↗

HERA M&S Exercise Problem Description Report

The Nuclear Energy Agency (NEA) Framework for Irradiation Experiments (FIDES) program includes the High burnup Experiments for Reactivity initiated Accident (HERA) Joint Experimental Program (JEEP). The HERA project is focused on studying Light Water Reactor (LWR) fuel behavior during Reactivity Initiated Accident (RIA) conditions. The HERA experiment plan includes analytical integral experiments using test specimens tailored to investigate specific conditions of relevance as well as prototypic integral experiments focused on irradiated fuel from prototypic origin. Modeling & simulation (M&S) is a key component of any experiment program, and the HERA JEEP is coordinating a M&S exercise. The purpose of this document is to provide problem descriptions to support the HERA M&S exercise based on fuel performance modeling. The HERA M&S exercise is expected to evolve into multiple efforts in outyears. This document may be revised and expanded to incorporate those evolutions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗