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At least 739 records · Page 41

Effect of cobalt doping on structural and optical properties of ZnO nanoparticles

Cobalt doped ZnO nanoparticles of uniform sizes were prepared by a chemical method using ZnCl{sub 2} and NaOH as the source materials. The formation of Co-doped ZnO nanoparticles was confirmed by transmission electron microscopy (TEM), high resolution TEM (HR-TEM) and selected area electron diffraction (SAED) studies. The optical properties of obtained products were examined using room temperature UV-visible and FTIR spectroscopy. SAED of cobalt doped ZnO nanoparticles shows homogeneous distribution of nanoparticles with hexagonal structure. The HRTEM image of the Co-doped ZnO nanoparticles reveals a clear lattice spacing of 0.52 nm corresponding to the interplanar spacing of wurtzite ZnO (002) plane. The absorption band at 857 cm{sup −1} in FTIR spectra confirmed the tetrahedral coordination of Zn and a shift of absorption peak to shorter wavelength region and decrease in absorbance with Co doping.is observed in UV-Visible spectra.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Influence of nanoscale interfaces on the dynamic deformation and spall failure of Cu–Fe alloy microstructures

Additively manufactured immiscible Cu–Fe alloys can exhibit a distribution of nanoscale interfaces due to the distribution of nanoscale clusters in the equilibrium and metastable phases. Molecular dynamics simulations investigate the role of such interfaces on the phase stability and transformation behavior during shock compression, as well as the mechanisms of damage nucleation during spall failure. The model multiphase Cu–Fe systems studied here comprise a distribution of Fe clusters in an FCC Cu matrix, as well as Cu clusters in a BCC Fe matrix. The length scales of the nanoscale clusters determine the energetics of the interfaces that can result in FCC/BCC (equilibrium) or FCC/FCC (metastable) interfaces in the Cu system matrix, and BCC/FCC (equilibrium) or BCC/BCC (metastable) interfaces in the Fe matrix. The MD simulations demonstrate that nanoscale metastable interface microstructures can induce plastic deformation and also stabilize phases or suppress phase transformations in metastable phase clusters. In contrast, equilibrium interfaces can influence phase transformation thresholds and serve as additional void nucleation sites during failure.

36 MATERIALS SCIENCE↗

A new line-of-sight approach to the non-linear Cosmic Microwave Background

We develop the transport operator formalism, a new line-of-sight integration framework to calculate the anisotropies of the Cosmic Microwave Background (CMB) at the linear and non-linear level. This formalism utilises a transformation operator that removes all inhomogeneous propagation effects acting on the photon distribution function, thus achieving a split between perturbative collisional effects at recombination and non-perturbative line-of-sight effects at later times. The former can be computed in the framework of standard cosmological perturbation theory with a second-order Boltzmann code such as SONG, while the latter can be treated within a separate perturbative scheme allowing the use of non-linear Newtonian potentials. We thus provide a consistent framework to compute all physical effects contained in the Boltzmann equation and to combine the standard remapping approach with Boltzmann codes at any order in perturbation theory, without assuming that all sources are localised at recombination.

79 ASTRONOMY AND ASTROPHYSICS↗

Scientific Data Management Beyond Traditional Computing Boundaries

Scientific data management is undergoing a fundamental transformation driven by the convergence of artificial intelligence (AI)/machine learning workflows, distributed computing and storage environments, and exponential data growth. Here, we analyze how these developments address current limitations while enabling new capabilities for cross-facility collaboration and AI-driven research.

Widener, Patrick [Oak Ridge National Laboratory (O↗

Hierarchical Distributed Optimal Power Flow of HV and MV Distribution Networks With Continuous and Discrete Devices

With large-scale distributed photovoltaics (PVs) being integrated into distribution networks (DNs), coordinated optimal power flow (OPF) of high voltage (HV) and medium voltage (MV) DNs should be investigated to optimally dispatch the distributed PVs and other network devices. Here, this paper presents a hierarchical distributed OPF method for HV and MV DNs with on-load tap changers, reactive power compensators, feeder switches and distributed PVs. A hierarchical master-slave control architecture is applied to implement coordinated OPF of two-layer DNs. The HV master problem and MV subproblems are transformed into mixed-integer convex problems respectively with second order cone programming and LinDistFlow approximation. Since there is no efficient distributed algorithm to solve such OPF models with integer subproblems, a novel distributed algorithm is proposed in this paper to efficiently solve the hierarchical coordinated OPF model with integer subproblems in a distributed manner. In the proposed algorithm, the coordinated OPF model is solved in a branch-and-bound framework, where in each branch node generalized Benders decomposition (GBD) algorithm is applied to decompose the coordinated OPF model into a master problem and relaxed subproblems and solves them iteratively to get optimal solution. The GBD optimal and feasible cutting planes generated in a branch node are proved to be valid for its descendants. Moreover, three acceleration techniques are introduced into the proposed algorithm to improve computational efficiency. Finally, the effectiveness and accuracy of the proposed method are verified via simulation tests in Jinzhai DNs of China.

42 ENGINEERING↗

Uncertainty Quantification Techniques for Population Density Estimates Derived from Sparse Open Source Data

The Population Density Tables (PDT) project at the Oak Ridge National Laboratory (www.ornl.gov) is developing population density estimates for specific human activities under normal patterns of life based largely on information available in open source. Currently, activity based density estimates are based on simple summary data statistics such as range and mean. Researchers are interested in improving activity estimation and uncertainty quantification by adopting a Bayesian framework that considers both data and sociocultural knowledge. Under a Bayesian approach knowledge about population density may be encoded through the process of expert elicitation. Due to the scale of the PDT effort which considers over 250 countries, spans 40 human activity categories, and includes numerous contributors, an elicitation tool is required that can be operationalized within an enterprise data collection and reporting system. Such a method would ideally require that the contributor have minimal statistical knowledge, require minimal input by a statistician or facilitator, consider human difficulties in expressing qualitative knowledge in a quantitative setting, and provide methods by which the contributor can appraise whether their understanding and associated uncertainty was well captured. This paper introduces an algorithm that transforms answers to simple, non-statistical questions into a bivariate Gaussian distribution as the prior for the Beta distribution. Based on geometric properties of the Beta distribution parameter feasibility space and the bivariate Gaussian distribution, an automated method for encoding is developed that responds to these challenging enterprise requirements. Though created within the context of population density, this approach may be applicable to a wide array of problem domains requiring informative priors for the Beta distribution.

Bayesian↗

Models for the dynamics of dust-like matter in the self-gravity field: The method of hydrodynamic substitutions

Models for the dynamics of a dust-like medium in the self-gravity field are investigated. Solutions of the corresponding problems are constructed by the method of hydrodynamic substitutions generalizing the Cole–Hopf substitutions. The method is extended to multidimensional ideal and viscous fluid flows with cylindrical and spherical symmetries for which exact solutions are constructed. Solutions for the dynamics of self-gravitating dust with arbitrary initial distributions of both fluid density and velocity are constructed using special coordinate transformations. In particular, the problem of cosmological expansion is considered in terms of Newton’s gravity theory. Models of a one-dimensional viscous dust fluid flow and some problems of gas hydrodynamics are considered. Examples of exact solutions and their brief analysis are provided.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Equilibrium Speciation of Select Lanthanides in the Presence of Acidic Ligands in Homo- and Heterogeneous Solutions

This dissertation explores lanthanide speciation in liquid solution systems related to separation schemes involving the acidic ligands: bis(2-ethylhexyl) phosphoric acid (HDEHP), lactate, and 8-hydroxyquinoline. Equilibrium speciation of neodymium (Nd 3+ ), sodium (Na+), HDEHP, water, and lactate in the TALSPEAK liquid-liquid extraction system was explored under varied Nd 3+ loading of HDEHP in the organic phase and through extraction from aqueous HCl and lactate media. System speciation was probed through vapor pressure osmometry, visible and Fourier Transform Infrared (FTIR) spectroscopy, 22 Na and 13 C labeled lactate radiotracer distribution measurements, Karl Fischer titrations, and equilibrium pH measurements. Distribution of Nd 3+ , Na + , lactate, and equilibrium pH were modeled using the SXLSQI software to obtain logKNd and logKNa extraction constants under selected conditions. Results showed that high Nd 3+ loading of the HDEHP led to Nd 3+ speciation that departs from the ion exchange mechanism and includes formation of highly aggregated, polynuclear [NdLactate(DEHP) 2 ] x ; (with x > 1). By substituting lanthanum (La 3+ ) for Nd 3+ in this system, NMR scoping experiments using 23 Na, 31 P nuclei and 13 C labeled lactate were performed. Results indicated that this technique is sensitive to changes in system speciation, and that further experiments are warranted. In a homogeneous system representing the TALSPEAK aqueous phase, Lactate protonation behavior at various temperatures was characterized using a combination of potentiometric titration and modeling with the Hyperquad computer program. The temperature dependent deprotonation behavior of lactate showed little change with temperature at 2.0 M NaCl ionic strength. Cloud point extraction is a non-traditional separation technique that starts with a homogeneous phase that becomes heterogeneous by the micellization of surfactants through the increase of temperature. To better understand the behavior of europium (Eu 3+ ) and 8-hydroxyquinoline under cloud point extraction conditions, potentiometric and spectrophotometric titrations coupled with modeling with Hyperquad and SQUAD computer programs were performed to assess europium (Eu 3+ ) and 8-hydroxyquinoline speciation. Experiments in both water and a 1wt% Triton X-114/water mixed solvent were compared to understand the effect of Triton X-114 on the system speciation. Results indicated that increased solvation of 8-hydroxyquinoline by the mixed solvent lead to more stable complexes involving 8-hydroxyquinoline than in water, whereas competition between hydroxide and Triton X-114 for Eu 3+ led to lower stability hydrolysis complexes in the mixed solvent than in water. Lanthanide speciation is challenging due to the trivalent oxidation state that leads to multiple ligand complexes, including some mixed complexes. The complexity of the system demands well-designed and precise experiments that capture the nuances of the chemistry. This work increased the understanding of lanthanide speciation in the explored systems, but more work is required to produce a comprehensive understanding of the speciation involved.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Utility-Scale Operational Consequences for Solar Grid Services

This report delves into the critical aspects of grid services provided by solar inverter-based resources (IBRs), with an emphasis on the evolving landscape of microgrids, virtual power plants (VPPs), aggregators, and distributed energy resource management systems (DERMS). As the energy sector undergoes a transformative shift towards more decentralized and resilient grid architectures, understanding the multifaceted risks associated with these technologies becomes paramount. The report categorizes these risks into organizational, technical, and procedural domains, providing a thorough risk assessment framework that stakeholders can utilize to anticipate and mitigate potential issues. In addressing the increasing complexity of grid interconnections, the report highlights the importance of Cyber-Informed Engineering (CIE). By embedding engineering controls and cybersecurity measures into the early stages of system design, this approach aims to fortify grid infrastructure against emerging cyber threats. The analysis includes an exploration of best practices and strategies for integrating CIE principles to enhance grid security and resilience. To provide practical insights, the report conducts a detailed consequence analysis of various grid services and cyber mitigations that can be applied through the interconnection process. This analysis evaluates the potential impacts of different failure modes and vulnerabilities, offering a clear understanding of the consequences that could arise from disruptions within the energy grid. The findings are further enriched by a series of case studies that illustrate real-world scenarios and lessons learned from past incidents. Through this comprehensive examination of grid services and their criticality, the report aims to prepare industry professionals with the knowledge and tools necessary to navigate the complexities of modern energy systems. By providing a comprehensive approach that includes risk assessment, cybersecurity, and consequence analysis, solar stakeholders can more effectively guarantee the reliability, efficiency, and security of the energy grid.

14 SOLAR ENERGY↗

Coupled land surface–subsurface hydrogeophysical inverse modeling to estimate soil organic carbon content and explore associated hydrological and thermal dynamics in the Arctic tundra

Quantitative characterization of soil organic carbon (OC) content is essential due to its significant impacts on surface–subsurface hydrological–thermal processes and microbial decomposition of OC, which both in turn are important for predicting carbon–climate feedbacks. While such quantification is particularly important in the vulnerable organic-rich Arctic region, it is challenging to achieve due to the general limitations of conventional core sampling and analysis methods, and to the extremely dynamic nature of hydrological–thermal processes associated with annual freeze–thaw events. In this study, we develop and test an inversion scheme that can flexibly use single or multiple datasets – including soil liquid water content, temperature and electrical resistivity tomography (ERT) data – to estimate the vertical distribution of OC content. Our approach relies on the fact that OC content strongly influences soil hydrological–thermal parameters and, therefore, indirectly controls the spatiotemporal dynamics of soil liquid water content, temperature and their correlated electrical resistivity. We employ the Community Land Model to simulate nonisothermal surface–subsurface hydrological dynamics from the bedrock to the top of canopy, with consideration of land surface processes (e.g., solar radiation balance, evapotranspiration, snow accumulation and melting) and ice–liquid water phase transitions. For inversion, we combine a deterministic and an adaptive Markov chain Monte Carlo (MCMC) optimization algorithm to estimate a posteriori distributions of desired model parameters. For hydrological–thermal-to-geophysical variable transformation, the simulated subsurface temperature, liquid water content and ice content are explicitly linked to soil electrical resistivity via petrophysical and geophysical models. We validate the developed scheme using different numerical experiments and evaluate the influence of measurement errors and benefit of joint inversion on the estimation of OC and other parameters. We also quantify the propagation of uncertainty from the estimated parameters to prediction of hydrological–thermal responses. We find that, compared to inversion of single dataset (temperature, liquid water content or apparent resistivity), joint inversion of these datasets significantly reduces parameter uncertainty. We find that the joint inversion approach is able to estimate OC and sand content within the shallow active layer (top 0.3 m of soil) with high reliability. Due to the small variations of temperature and moisture within the shallow permafrost (here at about 0.6 m depth), the approach is unable to estimate OC with confidence. However, if the soil porosity is functionally related to the OC and mineral content, which is often observed in organic-rich Arctic soil, the uncertainty of OC estimate at this depth remarkably decreases. Our study documents the value of the new surface–subsurface, deterministic–stochastic inversion approach, as well as the benefit of including multiple types of data to estimate OC and associated hydrological–thermal dynamics.

58 GEOSCIENCES↗

Integration& Operation of a Microgrid at Santa Rita Jail

Santa Rita Jail is a 4,500 inmate facility located in Dublin CA, approximately 40 miles (65 km) east of San Francisco. Over the past decade, a series of Distributed Energy Resources (DER) installations and efficiency measures have been undertaken to transform the 3MW facility into a"Green Jail". These include a 1.2MW rated rooftop PV system installed in 2002, a 1MW molten carbonate fuel cell with CHP, and retrofits to lighting and HVAC systems to reduce peak loads. With the upcoming installation of a large-scale battery and fast static disconnect switch, Santa Rita Jail will become a true microgrid, with full CERTS Microgrid functionality. Consequently, the jail will be able to seamlessly disconnect from the grid and operate as an island in the event of a disturbance, reconnecting again once the disturbance has dissipated. The extent to which that jail is capable of islanding is principally dependant on the energy capacity of the battery-one focus of this investigation. Also presented here are overviews of the DER currently installed at the jail, as well as the value it provides by offsetting the purchase of electricity under the current Pacific Gas& Electric (PG&E) tariff.

14 SOLAR ENERGY↗

A hybrid inventory management system respondingto regular demand and surge demand

This paper proposes a hybrid policy for a stochastic inventory system facing regular demand and surge demand. The combination of two different demand patterns can be observed in many areas, such as healthcare inventory and humanitarian supply chain management. The surge demand has a lower arrival rate but higher demand volume per arrival. The solution approach proposed in this paper incorporates the level crossing method and mixed integer programming technique to optimize the hybrid inventory policy with both regular orders and emergency orders. The level crossing method is applied to obtain the equilibrium distributions of inventory levels under a given policy. The model is further transformed into a mixed integer program to identify an optimal hybrid policy. A sensitivity analysis is conducted to investigate the impact of parameters on the optimal inventory policy and minimum cost. Numerical results clearly show the benefit of using the proposed hybrid inventory model. The model and solution approach could help healthcare providers or humanitarian logistics providers in managing their emergency supplies in responding to surge demands.

99 GENERAL AND MISCELLANEOUS↗

Evolving Architectures and Considerations to address Distributed Energy Resources and Non-Wired Alternatives

The electric grid is in the beginning stage of a transformation, driven by a combination of shutdowns of coal-fired plants, commissioning of new natural-gas plants, and tremendous growth in energy supply from renewables such as wind, and solar. As utilities navigate this transformation, their progress is supported by advances in Operational Technologies (OT), and Informational Technologies (IT), such as automation, smart inverters, cloud computing, mobile computing, machine learning, big data analytics, which have the potential to enable advanced capabilities more efficiently and at a lower cost. This white paper focuses on the architectural considerations that will allow the industry to transition in a planned manner. It introduces and formalizes two architectural constructs –the data bus and the control bus. The data bus is responsible for carrying all non-operational models and information necessary to drive utility decisions. In contrast, the control bus is responsible for carrying all operational data and control actions taken at the local level, centralized level, or other levels in-between. The paper reviews those architectural considerations, their requirements and how they will evolve. This paper intends to provide a context for vendors, utilities, and their service providers to review and understand the changes that are coming and get ready for them.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Transition from the twinning induced plasticity to the γ-ε transformation induced plasticity in a high manganese steel

Neutron-diffraction investigation on the deformation of a Fe-18Mn-3Si-0.6C-0.4Al steel reveals that the twinning is mainly dominant at a stress below 900 MPa, above which the twinning behavior is largely outweighed by phase transformation from the face-centered-cubic (FCC) γ-austenite to the hexagonal-close-packed (HCP) ε-martensite. In the deformed grains, the distribution of ε-martensite is parallel with the twin boundary. Both the well-known {111} γ //{0001} ε relationship and an additional {111} γ //{11–21} ε orientation relation were identified. After the phase transformation, both phases deformed further with the lattice rotating around an axis perpendicular to the tensile direction. Transition from the twinning dominant behavior to the phase transformation induced plasticity effect is explained by the grain orientation dependence of the effective stacking fault energy (ESFE). An asymmetric and inverse relationship between the width of stacking faults (SF) and the ESFE is obtained from the density functional theory (DFT). The tensile stress always increases proportionally with the SF width in the twinning favorable grains and thus a decreasing ESFE. The replacement of twinning activities by phase transformation could be due to both the nucleation site of ε-martensite at the SF of the twin boundary and the decrease of the ESFE in grains which originally favors the twinning.

Materials Science↗

Anisotropy of the Thermal Expansion of a Polycrystalline Ni–Mn–Ga Alloy Subjected to Plastic Deformation by Forging

The formation of a sharp crystallographic texture in a Ni–Mn–Ga Heusler alloy by the multiple isothermal forging has been studied. An analysis of the thermal expansion near the martensitic transformation temperatures in the as-cast and forged states of the alloy shows that the thermomechanical treatment leads to an increase in the anisotropy of the sample geometric size changing during the phase transformation, which favors an increase in the functional characteristics of the alloy. The structural studies show that the alloy structure after multiple isothermal forging has the bimodal distribution of grain sizes. The formation of the bimodal structure by forging is assumed to make it possible to enhance the stability of the functional properties of the alloy during repeated cycles of the phase transformation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Basis-independent quantum coherence and its distribution

We analyze a basis-independent definition of quantum coherence. The maximally mixed state is used as the reference state, which allows for a way of defining coherence that is invariant under arbitrary unitary transformations. Such a basis independent formulation is related to the purity of system rather than the superposition in a particular basis. The basis-independent approach is applied to finding the distribution of the coherence within a multipartite system, where the contributions due to correlations between the subsystems and within each subsystem are isolated. The use of the square root of the Jensen–Shannon divergence allows for inequality relations to be derived between these quantities, giving a geometrical picture within the Hilbert space of the system. We describe the relationship between the basis-independent and the basis-dependent approaches, and argue that many advantages exist for the former method. The formalism is illustrated with several numerical examples which show that the states can be characterized in a simple and effective manner.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Temperature Dependence of the Structural Parameters in the Transformation of Aragonite to Calcite, as Determined from In Situ Synchrotron Powder X-ray-Diffratction Data

The temperature dependency of the crystal structure and the polymorphic transition of CaCO{sub 3} from aragonite to calcite were studied using Rietveld structure refinement and high-temperature in situ synchrotron powder X-ray-diffraction data at ambient pressure, P. The orthorhombic metastable aragonite at room P, space group Pmcn, transforms to trigonal calcite, space group R{bar 3}c, at about T{sub c} = 468 C. This transformation occurs rapidly; it starts at about 420 C and is completed by 500 C, an 80 C interval that took about 10 minutes using a heating rate of 8 C/min. Structurally, from aragonite to calcite, the distribution of the Ca atom changes from approximately hexagonal to cubic close-packing. A 5.76% discontinuous increase in volume accompanies the reconstructive first-order transition. Besides the change in coordination of the Ca atom from nine to six from aragonite to calcite, the CO{sub 3} groups change by a 30{sup o} rotation across the transition.

58 GEOSCIENCES↗

Optimal Distributed Control of Spatially Invariant Time Varying Linear Systems

In this paper, the optimal distributed linear time varying H2 control problem for cone causal spatially invariant linear time varying (SILTV) systems is considered. This class of systems was initially defined in the work of Voulgaris et al. for cone causal spatially invariant (SI) linear time invariant (LTI) systems. First, the optimal time varying H2 problem is posed using a version of the Youla parameterization. This allows to transform the problem into an affine form which results in a convex but infinite dimensional distributed optimization. Next, the problem is solved by computing an operator projection on a class of time varying Youla parameters with a cone causal distributed structure. The cone causal spatially invariant systems are viewed as input-output multiplicative operators with a mixed causal time varying structure with respect to time, and spatially invariant with respect to the space dimension.

Djouadi, Seddik M.↗