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At least 721 records · Page 40

Fermi’s Golden Rule Rate Expression for Transitions Due to Nonadiabatic Derivative Couplings in the Adiabatic Basis

Starting from a general molecular Hamiltonian expressed in the basis of adiabatic electronic and nuclear position states, where a compact and complete expression for the nonadiabatic derivative coupling (NDC) Hamiltonian term is obtained, we provide a general analysis of the Fermi’s golden rule (FGR) rate expression for nonadiabatic transitions between adiabatic states. We then consider a quasi-adiabatic approximation that uses crude adiabatic states and NDC couplings, both evaluated at the minimum potential energy configuration of the initial adiabatic state, for the definition of the zeroth and first-order terms of the Hamiltonian. Although the application of this approximation is rather limited, it allows deriving a general FGR rate expression without further approximation while accounting for non-Condon contribution to the FGR rate arising from momentum operators of NDC terms and its coupling with vibronic displacements. For a generic and widely used model where all nuclear degrees of freedom and environmental effects are represented as linearly coupled harmonic oscillators, we derive a closed-form FGR rate expression that requires only Fourier transform. The resulting rate expression includes quadratic contributions of NDC terms and their couplings to Franck–Condon modes, which require evaluation of two additional bath spectral densities in addition to the conventional one that appears in a typical FGR rate theory based on the Condon approximation. Model calculations for the case where nuclear vibrations consist of both a sharp high-frequency mode and an Ohmic bath spectral density illustrate new features and implications of the rate expression. We then apply our theoretical expression to the nonradiative decay from the first excited singlet state of azulene, which illustrates the utility and implications of our theoretical results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Polymer connectivity governs electrophotocatalytic activity in the solid state

The reductive functionalization of inert substrates such as chloroarenes is a critical yet challenging transformation relevant to both environmental remediation and organic synthesis. Combining electricity and light is an emerging strategy to access the deeply reducing potentials required for single electron transfer to chloroarenes, yet this approach is limited by poor stability and mechanistic ambiguity. Here, in this work, we demonstrate heterogeneous electrophotocatalysis using redox-active rylene diimide polymers for the reduction of chloroarenes. We find that the electrophotocatalytic activity varies dramatically as a function of the rylene diimide and the redox-inactive polymer backbone. In particular, a flexible, non-conjugated perylenediimide polymer outperforms all other tested electrophotocatalysts. Transient absorption spectroscopy reveals that precomplexation between the doubly reduced perylenediimide and the haloarene substrate is key to productive catalysis. Overall, this work highlights heterogeneous electrophotocatalysis using insoluble redox-active organic materials and provides critical structure–property insights into solid-state electrophotocatalytic activity, informing the development of next-generation materials for sustainable synthesis.

electrocatalysis↗

Knowledge gaps for neuromorphic ionic computing

BACKGROUND Neuromorphic computing, inspired by the human brain’s ability to process information efficiently, represents a transformative approach to computation. In this Review, we explore the emerging field of neuromorphic ionic computing, which leverages ionic conduction and coupling to mimic neural processes, and identify critical knowledge gaps that must be addressed to realize its full potential. A central theme of the discussion is energy efficiency, a challenge that is both a limitation and an opportunity for this technology. Although complementary metal-oxide semiconductor (CMOS)–based neuromorphic technologies have made strides in scaling to billions of neurons and are increasingly applied in artificial intelligence and numerical computing, they remain orders of magnitude behind the human brain in terms of connectivity and energy efficiency. Neuromorphic ionic computing promises to overcome these limitations by leveraging the distinct architectural and operational principles of the brain. Our brains achieve this energy efficiency by combining several key features: using the same network elements to store and process information; using an incredibly complex and massively interconnected three-dimensional (3D) network of locally active elements that enables sparsity, robustness in the presence of noise, adaptation, and life-long learning; computing at comparatively low voltage and frequency; and last, taking advantage of a plethora of ions and small molecules as information carriers. Here, we propose that ionic computing systems can take advantage of similar features to achieve substantial gains in energy efficiency. ADVANCES Since the first reports of neuromorphic ionic behavior in nanofluidic channels, we have witnessed an explosion of reports that used ionic devices to produce synaptomimetic behaviors. However, achieving the goals of ionic computing requires not only implementation of much more sophisticated device functionality but also overcoming fundamental barriers in materials science, device architecture, and system integration. Current ionic devices, even those incorporating state-of-the-art materials, still suffer from limited functionality and stability, which restrict their performance and increase energy demands. Developing new materials with enhanced ionic properties is essential to overcome these limitations. Similarly, the design of neuromorphic devices must evolve to leverage the particular advantages of ionic processes. Existing architectures often follow a single-information-carrier logic of conventional electronics or are constructed of mesoscale fluidics, failing to capitalize on the energy-efficient mechanisms inherent to ionic systems or implement the multiple-information-carrier paradigm. Current neuromorphic chips focus on large-scale networks of analog memory elements based on mechanisms such as charge trap (flash), filamentary, phase change, or spin, which are built on top of a network of artificial CMOS neurons. Although such prototype networks have achieved impressive performance, it is difficult to envision how they can implement the key features such as massive connectivity, sophisticated plasticity, adaptability, sparsity, and “multichromatic” computing. Although small-scale devices have demonstrated promising results, integrating them, maintaining energy efficiency, and implementing temperature control as systems grow in complexity and size to computationally relevant scale remain major hurdles. Furthermore, interfacing neuromorphic ionic devices with existing computing technologies presents technical and conceptual challenges that will require innovative approaches that combine insights from neuroscience, materials science, and engineering. OUTLOOK Despite these challenges, the potential impact of neuromorphic ionic computing is profound with potential applications ranging from artificial intelligence to robotics and beyond. We also argue that neuromorphic ionic computing systems should not, at least in the beginning, compete with CMOS technologies but rather should focus on applications that require extreme energy efficiency with chemical and/or biological compatibility, such as biomedical applications (for example, brain-computer interfaces), environmental monitoring, and agricultural and food applications. Ultimately, this Review highlights the crucial role of interdisciplinary collaboration in advancing the field. Neuromorphic ionic computing is not merely a technological innovation; it represents a substantial step toward sustainable computation, aligning with the growing demand for energy-conscious solutions in a world that is increasingly reliant on data and computation.

Neuromorphic↗

Integrated reference cavity with dual-mode optical thermometry for frequency correction

Photonic integrated resonators have advantages over traditional benchtop cavities in terms of size, weight, and cost with the potential to enable applications that require spectrally pure light. However, integrated resonators suffer from temperature-dependent frequency variations and are sensitive to external environmental perturbations, which hinders their usage in precision frequency applications. One solution is to use interrogation of the cavity temperature through dual-mode optical thermometry (DMOT) by measuring the shift of the resonance frequency difference between two polarization or optical frequency modes. Yet this approach has only been demonstrated in bulk-optic whispering gallery mode and fiber resonators. In this paper, we implement dual-mode optical thermometry in an ultra-high Q integrated silicon nitride resonator. A dual-mode resonance frequency difference temperature sensitivity of 188 ± <#comment/> 15 M H z / K is measured. We demonstrate feedforward DMOT frequency correction that, under an applied external temperature ramp, is able to reduce the optical frequency change to 0.31 kHz/s as compared to an uncorrected 10.03 kHz/s, a factor of 30 × <#comment/> reduction. These results show promise for on-chip frequency correction solutions for quantum, metrology, atomic, and coherent optical communications applications.

Zhao, Qiancheng (ORCID:0000000206968667)↗

The waterSHED Model: User Guide

The ideal design and operation of small hydropower plants is a complex optimization problem with economic, social, and environmental objectives. The waterSHED (Water Allocation Tool Enabling Rapid Small Hydropower Environmental Design) model is a user-friendly tool that allows hydropower stakeholders to model the trade-offs among these objectives using the Standard Modular Hydropower (SMH) framework. The SMH framework employs modular technologies that can be represented as blackbox objects and combined within a river to create a hydropower facility. For a given site, the waterSHED model aims to determine which modules should be placed in a facility and how those modules should be operated. This user guide describes how to use the graphical user interface and related functionalities. This document also summarizes the background research and mathematical formulations that are explained indepth in the accompanying doctoral dissertation. This model is an early step toward a new hydropower design process that employs standardization and modularity to reduce costs, development timelines, and challenges regarding social and environmental mitigation measures for low-head, small hydropower development. The waterSHED model is a Python application that will require the ability to download a GitHub repository, import the necessary packages, and run a set of Python script files using an integrated development environment. The script produces a graphical user interface to coordinate inputs, simulate operation, and visualize results, so no coding experience is needed once the script is running. Additionally, the waterSHED Workbook is a Microsoft Excel file that works with the Python script to facilitate data entry

13 HYDRO ENERGY↗

Hanford Composite Analysis Special Studies FY2025 - Groundwater Flow Simulation for use in a Comparison of Simulated Concentrations in the Saturated Zone Estimated by the Plateau-to-River Model Versions 8.3 and 9.1

In order to meet the requirements of U.S. Department of Energy (DOE) in DOE O 435.1, Radioactive Waste Management, a composite analysis (CA) must be completed for the Central Plateau at the Hanford Site. The CA requires estimates of fate and transport of radionuclides in the groundwater from multiple sources within the modeling domain. This Environmental Calculation File (ECF) details the application of the Plateau-to-River (P2R) Model (CP-57037, Rev. 3, Model Package Report for the P2R Model: Version 9.1) to predict the flow of groundwater on the Central Plateau for the 10,000-year simulation to support a special analysis associated with the Hanford Site CA. The simulated flow field will support the simulation of fate and transport of contaminants for comparison to the results obtained as part of the CA to evaluate impact of the updated version of the P2R Model.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

An Enhanced Vertical Ground Heat Exchanger Model for Whole-Building Energy Simulation

This paper presents an enhanced vertical ground heat exchanger (GHE) model for whole-building energy simulation (WBES). WBES programs generally have computational constraints that affect the development and implementation of component simulation sub-models. WBES programs require models that execute quickly and efficiently due to how the programs are utilized by design engineers. WBES programs also require models to be formulated so their performance can be determined from boundary conditions set by upstream components and environmental conditions. The GHE model developed during this work utilizes an existing response factor model and extends its capabilities to accurately and robustly simulate at timesteps that are shorter than the GHE transit time. This was accomplished by developing a simplified dynamic borehole model and then exercising that model to generate exiting fluid temperature response factors. This approach blends numerical and analytical modeling methods. The existing response factor models are then extended to incorporate the exiting fluid temperature response factor to provide a better estimate of the GHE exiting fluid temperature at short simulation timesteps.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Automatic Calibration and Health Monitoring of Infrastructure Sensors

Smart transportation infrastructure relies on networks of heterogeneous sensors - cameras, radars, and lidars - continuously monitoring traffic conditions. However, executing the initial spatial calibration of multiple sensors and the subsequent health monitoring presents significant operational challenges. Environmental factors, mechanical vibrations, and gradual drift cause spatial misalignment, degrading fusion performance and tracking accuracy. Traditional calibration approaches require manual intervention with specialized targets or survey equipment, resulting in service interruptions and high maintenance costs. This work presents an automated framework for initial calibration and continuous health monitoring without human intervention or service disruption. Our approach addresses two critical problems: (1) detecting when sensors become miscalibrated during operation, and (2) automatically re-establishing spatial alignment using only operational traffic data. The health monitoring component analyzes measurement innovations - differences between sensor observations and predicted object states - to detect systematic biases indicative of calibration drift. By computing bias magnitude, directional consistency, and rejection rates, the system identifies miscalibrations as small as 0.5 meters. Unlike traditional methods requiring known calibration targets, our diagnostic operates continuously on live traffic observations, enabling early detection before fusion quality degrades. The automatic recalibration algorithm leverages overlapping sensor fields-of-view and temporal correlation of vehicle observations. Using graph-based optimization, the system automatically discovers which sensor pairs observe common regions, estimates pairwise spatial transformations using RANSAC-based robust estimation, and jointly optimizes all sensor poses through bundle adjustment. The framework handles practical deployment challenges, including different sensor sampling rates (1-10 Hz), varying installation positions, unknown orientations, and limited overlap regions (>10%). When approximate sensor positions are available from installation surveys (+/-1m accuracy), the algorithm additionally estimates sensor orientations, refining both position and rotation to sub-meter and sub-degree accuracy. We validate the framework on multi-hour traffic datasets from six heterogeneous sensors with sampling rates ranging from 1 Hz to 10 Hz. Results demonstrate successful calibration even with sparse overlap (<20%) and automatic detection of miscalibrations exceeding 0.8 meters. This work enables a "deploy-and-forget" sensor infrastructure that maintains calibration autonomously, reducing maintenance costs while improving tracking accuracy. The techniques generalize beyond transportation to any multi-sensor monitoring application requiring robust spatial alignment, including smart cities, industrial monitoring, and surveillance systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Electrifying Road Trips to and from National Parks in the Western United States

We evaluate charging infrastructure requirement for electrified long-distance travels to/from national parks in the Western U.S. We conduct a high-resolution spatial and temporal analysis of road trips in the region, accounting for detailed travel volume and pattern, the type of electric vehicles, heterogeneous energy consumption rates depending on driving conditions, charging technology (e.g., power and speed), and charging behavior. The scope includes on-route (or way-point) charging as well as destination charging (in national parks). We estimate the locations and sizes of required charging stations in the entire Western U.S. to enable electrified road trips to/from national parks. We also examine environmental justice and energy equity aspects of projected charging infrastructure (for national parks) in the context of the overall vehicle electrification and charging infrastructure build-out.

ADVANCED PROPULSION SYSTEMS,ENERGY PLANNING, POLIC↗

Analyzing Terawatt Scale Sustainability with PV ICE Tool

Renewable energy reduces environmental impacts and decarbonizes the production of other goods. But, manufacturing renewable energy sources, such as photovoltaic (PV) modules, require energy inputs that are currently carbon intensive. So, how do we decarbonize and circularize these critical technologies to achieve a sustainable energy transition? As we manufacture and deploy solar PV at a fast pace to support the Energy Transition, this talk will cover some of the most relevant metrics for evaluating the success of our circular economy and sustainability choices.

circular economy↗

More Than Recycling: How Should We Define Circularity Goals for PV in a Global Energy Transition? Preprint

Energy transition to carbon-free electricity is a crucial pillar of the Circular Economy. Renewable energy reduces environmental impacts and decarbonizes the production of other goods. But, manufacturing renewable energy sources, such as photovoltaic (PV) modules, require energy inputs that are currently carbon intensive. So, how do we decarbonize and circularize these critical technologies to achieve a sustainable energy transition? This work proposes that effective capacity-the installed capacity accounting for degradation rates and failures-is a critical metric to evaluate renewable energy technologies on the path toward circular economy and energy transitions. Our analyses also emphasize the importance of examining a suite of metrics incorporating mass and energy flows to identify potential tradeoffs and inform design or lifecycle management decisions holistically.

bifacial↗

More Than Recycling: The Importance of Multiple Metrics for a Circular Economy for PV in the Energy Transition

Energy transition to carbon-free electricity is a crucial pillar of the Circular Economy. Renewable energy reduces environmental impacts and decarbonizes the production of other goods. But, manufacturing renewable energy sources, such as photovoltaic (PV) modules, require energy inputs that are currently carbon intensive. So, how do we decarbonize and circularize these critical technologies to achieve a sustainable energy transition? This work proposes that effective capacity-the installed capacity accounting for degradation rates and failures-is a critical metric to evaluate renewable energy technologies on the path toward circular economy and energy transitions. Our analyses also emphasize the importance of examining a suite of metrics incorporating mass and energy flows to identify potential tradeoffs and inform design or lifecycle management decisions holistically.

bifacial↗

Energy, economic, and environmental tradeoffs at run-of-river hydropower facilities

Hydropower’s ability to quickly adapt to variability from wind and solar generation by fluctuation flow rates can allow the electricity grid to integrate more renewable capacity. However, these rapid flow fluctuations, required to meet variability needs, can negatively impact aquatic ecosystems. In this study, we quantified energy-economic-environment tradeoffs at five conventional hydropower facilities (i.e. hydropower produced ad a dam on a river channel) across the United States to identify a mix of operational regimes that can provide flexibility to support variable renewable energy integration and environmental protections. Model results show a range of ability to meet demand from 4.7% to 97.8% depending on which case study is considered. Additionally, when modeling the case study facilities on a range of RoR conditions, allowing a % of inflow as discharge, we found the range of 140–200% of inflow allowed as discharge lead to lowest environmental impact while meeting the highest amount of demand. Our sensitivity analysis results demonstrated the Richard-Baker Flashiness Index, used to measure flowrate changes, and Revenue, were negatively correlated with the percent of hydropower generation within the defined Regional Energy Deployment System balancing area (i.e. region in which energy demand and energy supply is balanced based on the Regional Energy Deployment System model) yet positively correlated to the variable renewable energy generation percentage in the defined balancing area. In conclusion, our results suggest hydropower operations can aid in increasing renewable energy generation while limiting environmental impacts when considering a holistic analysis of energy-economic-environment tradeoffs.

Economic impact↗

Algae-Based Beneficial Re-use of Carbon Emissions Using a Novel Photobioreactor: a Techno-Economic and Life Cycle Analysis

Despite the many advantages of microalgae, the feasibility of large-scale cultivation requires significant amounts of carbon dioxide (CO 2 ) to enable high growth rates. A synergistic union typically proposed for the supply of CO 2 is the coupling of algal cultivation with emissions from power plants. This study investigates the sustainability of a novel microalgae platform coupled with coal-based flue gas. The proposed system consists of a novel photobioreactor (PBR) for the production of biomass followed by a two-stage dewatering process. Here, a systems model, which quantifies the CO 2 and energy consumption of the proposed system, was developed and the minimum biomass selling price (MBSP) was determined by a techno-economic analysis (TEA). TEA results indicate that a facility with the capacity to capture 30% of the emissions from a 1 MW power plant requires a biomass production of 1280 metric tonnes per year, which when scaled to a nth of kind facility, can produce biomass at a MBSP of $2322 per tonne. The environmental impact of the proposed facility was determined by a life cycle assessment methodology and results indicate a carbon capture potential of 1.16 x 10 4 metric tons of CO 2 equivalent. In addition, an energy analysis indicates a desirable net energy ratio of 0.1, which is lower than conventional PBRs. Discussion focuses on the requirements to reduce biomass production cost, including research investment areas for increasing productivity while decreasing energy requirements.

09 BIOMASS FUELS↗

Segmenting water and shadow regions within WorldView imagery using local binary patterns

Many shadow detection algorithms pertaining to remotely sensed imagery exist. Several of these algorithms exploit the spectral characteristics of shadows within imagery to identify shaded regions. However, these algorithms can have problems when water is also present within the imagery because water shares similar spectral characteristics with shadows. Many of these algorithms are applied to small image subsets instead of the image as a whole and frequently are applied to urban environments that require additional use of the normalized difference water index or other features to affect the removal of water from the shadow mask. This diversity of the image scene content coupled with the complexity and wide variety of environmental conditions that satellite imagery can acquire makes reliably separating shadow and water within larger images a complex problem. Thresholding various spectral indices to produce segmentation maps can be challenging when large, complex, and often imbalanced scenes are captured, which may require manual adjustment of algorithmic parameters for different image areas. Here, we present a methodology that makes use of the near-infrared channel using a watershed segmentation algorithm, local binary pattern measurements, and a support vector machine to classify shadow and water within a full WorldView scene. Results are promising with initial accuracies above 97% for both shadow and water.

47 OTHER INSTRUMENTATION↗

Pervasive Warming Bias in CMIP6 Tropospheric Layers

Abstract The tendency of climate models to overstate warming in the tropical troposphere has long been noted. Here we examine individual runs from 38 newly released Coupled Model Intercomparison Project Version 6 (CMIP6) models and show that the warm bias is now observable globally as well. We compare CMIP6 runs against observational series drawn from satellites, weather balloons, and reanalysis products. We focus on the 1979–2014 interval, the maximum span for which all observational products are available and for which models were run using historically observed forcings. For lower‐troposphere and midtroposphere layers both globally and in the tropics, all 38 models overpredict warming in every target observational analog, in most cases significantly so, and the average differences between models and observations are statistically significant. We present evidence that consistency with observed warming would require lower model Equilibrium Climate Sensitivity (ECS) values.

54 ENVIRONMENTAL SCIENCES↗

Summary of Analytical Services for the Hanford Site Radionuclide NESHAP Program

This document serves as a summary of the analytical requirements used to demonstrate compliance on the Department of Energy (DOE) Hanford Site to 40 CFR 61, “National Emission Standards for Hazardous Air Pollutants,” (NESHAP) Subpart H, “National Emission Standards for Emissions of Radionuclides Other Than Radon From Department of Energy Facilities,” and WAC 246-247, “Radiation Protection – Air Emissions.” This document is a reference summarizing information from multiple existing requirement source documents and does not create, supersede, replace or over-ride any existing contractual, DOE, federal, state, permit or license requirement. The requirement source documents govern where any differences may exist.

54 ENVIRONMENTAL SCIENCES↗

Screening Level Ecological Exposure Assessment Work Plan

This work plan is part of an effort to complete an updated evaluation of the potential for adverse effects from miscellaneous treatment unit emissions to potential ecological receptors within and surrounding Site 200. It will address potential pathways between air emissions from the Lawrence Livermore National Laboratory’s (LLNL) Decontamination and Waste Treatment Facility (DWTF), single emission stack, and ecological receptors (i.e., plants and wildlife) present onsite and within a one-mile radius from the DWTF stack. This work plan outlines the procedures by which data collected as part of the previous investigations will be evaluated to assess risks to ecological receptors. It presents the problem formulation, initial conceptual site models, methods for characterizing exposure, toxicity, and risks that will be used if a more detailed “baseline” ecological risk assessment (BERA) is required.

54 ENVIRONMENTAL SCIENCES↗