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At least 199 records · Page 11

Solving quasi-free and quadratic Lindblad master equations for open fermionic and bosonic systems

The dynamics of Markovian open quantum systems are described by Lindblad master equations. For fermionic and bosonic systems that are quasi-free, i.e. with Hamiltonians that are quadratic in the ladder operators and Lindblad operators that are linear in the ladder operators, we derive the equation of motion for the covariance matrix. This determines the evolution of Gaussian initial states and the steady states, which are also Gaussian. Using ladder super-operators (a.k.a. third quantization), here we show how the Liouvillian can be transformed to a many-body Jordan normal form which also reveals the full many-body spectrum. Extending previous work by Prosen and Seligman, we treat fermionic and bosonic systems on equal footing with Majorana operators, shorten and complete some derivations, also address the odd-parity sector for fermions, give a criterion for the existence of bosonic steady states, cover non-diagonalizable Liouvillians also for bosons, and include quadratic systems. In extension of the quasi-free open systems, quadratic open systems comprise additional Hermitian Lindblad operators that are quadratic in the ladder operators. While Gaussian states may then evolve into non-Gaussian states, the Liouvillian can still be transformed to a useful block-triangular form, and the equations of motion for k-point Green’s functions form a closed hierarchy. Based on this formalism, results on criticality and dissipative phase transitions in such models are discussed in a companion paper.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Improving future travel demand projections: a pathway with an open science interdisciplinary approach

Transport accounts for 24% of global CO 2 emissions from fossil fuels. Governments face challenges in developing feasible and equitable mitigation strategies to reduce energy consumption and manage the transition to low-carbon transport systems. To meet the local and global transport emission reduction targets, policymakers need more realistic/sophisticated future projections of transport demand to better understand the speed and depth of the actions required to mitigate greenhouse gas emissions. In this paper, we argue that the lack of access to high-quality data on the current and historical travel demand and interdisciplinary research hinders transport planning and sustainable transitions toward low-carbon transport futures. We call for a greater interdisciplinary collaboration agenda across open data, data science, behaviour modelling, and policy analysis. These advancemets can reduce some of the major uncertainties and contribute to evidence-based solutions toward improving the sustainability performance of future transport systems. The paper also points to some needed efforts and directions to provide robust insights to policymakers. We provide examples of how these efforts could benefit from the International Transport Energy Modeling Open Data project and open science interdisciplinary collaborations.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

A practicable estimation of opening angle of dust torus in Type-1.9 AGN with double-peaked broad Hα

In this manuscript, an independent method is proposed to estimate opening angle of dust torus in AGN, through unique properties of Type-1.9 AGN with double-peaked broad Hα (Type-1.9 DPAGN) coming from central accretion disc. Type-1.9 AGN without broad Hβ can be expected by the commonly accepted unified model of AGN, considering central BLRs seriously obscured by dust torus with its upper boundary in the line of sight. For the unique Type-1.9 DPAGN, accretion disc originations of double-peaked broad Hα can be applied to determine the inclination angle of the central accretion disc, which is well accepted as substitute of the half opening angle of the central dust torus. Then, among low redshift Type-1.9 DPAGN in SDSS, SDSS J1607+3319 at redshift 0.063 is collected, and the half opening angle of the central dust torus is determined to be around 46 ± 4°, after considering the disfavoured BBH system to explain the double-peaked broad Hα through long-term none variabilities and disfavoured local physical conditions to explain the disappearance of broad Hβ through virial BH mass properties. The results indicate that more detailed studying on dust torus of AGN can be appropriately done through Type-1.9 DPAGN in the near future.

79 ASTRONOMY AND ASTROPHYSICS↗

Structural basis for ring-opening fluorescence by the RhoBAST RNA aptamer

Abstract Tagging RNAs with fluorogenic aptamers has enabled imaging of transcripts in living cells, revealing novel aspects of RNA metabolism and dynamics. While a diverse set of fluorogenic aptamers has been developed, a new generation of aptamers uses the ring-opening of spirocyclic rhodamine dyes to achieve robust performance in live mammalian cells. These fluorophores have two chemical states: a cell-permeable spirocyclic state and a fluorescent zwitterionic state. The SpyRho555 dye is mostly non-fluorescent in solution and becomes fluorescent in complex with the RhoBAST aptamer. To understand the basis for RhoBAST-SpyRho555 fluorogenicity, we have determined crystal structures of RhoBAST in complex with 5-carboxytetramethylrhodamine and a SpyRho555 analogue, MaP555. RhoBAST is organized by a perfect four-way junction that positions two loops to form the dye-binding pocket. The core of the ligand resides between a tri-adenine floor and a single guanine base, largely driven by π-stacking interactions. Importantly, the unpaired guanine interacts with the 3-position group of MaP555 to stabilize the open conformation, supported by mutagenesis data, and may play an active role in promoting the open conformation of the dye. This work has implications for the development of new fluorogenic aptamers with improved properties using structure-guided design approaches.

Biochemistry & Molecular Biology↗

Electromagnetic observables of open-shell nuclei from coupled-cluster theory

Here we develop a new method to describe electromagnetic observables of open-shell nuclei with two nucleons outside a closed shell. This approach combines the equation-of-motion coupled-cluster method for such systems and the Lorentz integral transform technique, expanding the applicability of coupled-cluster theory for electromagnetic observables beyond closed-(sub)shell nuclei. To validate this new approach, we compute the non-energy-weighted dipole sum rule and the dipole polarizability of 16,24 ⁢O in both the closed-(sub)shell and the new equation-of-motion coupled-cluster frameworks, finding agreement within error bars. We then analyze the evolution of the dipole polarizability along the oxygen and calcium isotopic chains. Our predictions agree well with available experimental data and other available theoretical calculations for the closed-(sub)shell 16,22 ⁢O and the open-shell 18 O. In the calcium isotopes, we observe that our dipole polarizability predictions for open-shell nuclei are lower than those of closed-(sub)shell nuclei. We expect that our predictions for 24 O and 54,56 ⁢Ca will motivate future experimental studies at the drip line.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Quantum Simulation of Open Quantum Systems Using a Unitary Decomposition of Operators

Electron transport in realistic physical and chemical systems often involves the nontrivial exchange of energy with a large environment, requiring the definition and treatment of open quantum systems. Because the time evolution of an open quantum system employs a nonunitary operator, the simulation of open quantum systems presents a challenge for universal quantum computers constructed from only unitary operators or gates. Here, we present a general algorithm for implementing the action of any nonunitary operator on an arbitrary state on a quantum device. We show that any quantum operator can be exactly decomposed as a linear combination of at most four unitary operators. We demonstrate this method on a two-level system in both zero and finite temperature amplitude damping channels. Furthermore, the results are in agreement with classical calculations, showing promise in simulating nonunitary operations on intermediate-term and future quantum devices.

74 ATOMIC AND MOLECULAR PHYSICS↗

Simulation of open quantum systems via low-depth convex unitary evolutions

Simulating physical systems on quantum devices is one of the most promising applications of quantum technology. Current quantum approaches to simulating open quantum systems are still practically challenging on NISQ-era devices, because they typically require ancilla qubits and extensive controlled sequences. In this work, we propose a hybrid quantum-classical approach for simulating a class of open system dynamics called random-unitary channels. These channels naturally decompose into a series of convex unitary evolutions, which can then be efficiently sampled and run as independent circuits. The method does not require deep ancilla frameworks and thus can be implemented with lower noise costs. We implement simulations of open quantum systems up to dozens of qubits and with large channel ranks. Published by the American Physical Society 2024

Peetz, Joseph (ORCID:0000000274458028)↗

Spontaneous Gap Opening and Potential Excitonic States in an Ideal Dirac Semimetal Ta 2 Pd 3 Te 5

The opening of an energy gap in the electronic structure generally indicates the presence of interactions. In materials with low carrier density and short screening length, long-range Coulomb interaction favors the spontaneous formation of electron-hole pairs, so called excitons, opening an excitonic gap at the Fermi level. Excitonic materials host unique phenomena associated with pair excitations. However, there is still no generally recognized single-crystal material with excitonic order, which is, therefore, awaited in condensed matter physics. Here, we show that excitonic states may exist in the quasi-one-dimensional material Ta 2 Pd 3 Te 5 , which has an almost ideal Dirac-like band structure, with the Dirac point located exactly at the Fermi level. We find that an energy gap appears at 350 K, and it grows with decreasing temperature. The spontaneous gap opening is absent in a similar material Ta 2 Ni 3 Te 5 . Intriguingly, the gap is destroyed by the potassium deposition on the crystal, likely due to extra-doped carriers. Furthermore, we observe a pair of in-gap flat bands, which is an analog of the impurity states in a superconducting gap. All these observations can be properly explained by an excitonic order, providing Ta 2 Pd 3 Te 5 as a new and promising candidate realizing excitonic states. Published by the American Physical Society 2024

Zhang, Peng (ORCID:0000000225634670)↗

Open-source electrochemical cell for in situ X-ray absorption spectroscopy in transmission and fluorescence modes

X-ray spectroscopy is a valuable technique for the study of many materials systems. Characterizing reactions in situ and operando can reveal complex reaction kinetics, which is crucial to understanding active site composition and reaction mechanisms. In this project, the design, fabrication and testing of an open-source and easy-to-fabricate electrochemical cell for in situ electrochemistry compatible with X-ray absorption spectroscopy in both transmission and fluorescence modes are accomplished via windows with large opening angles on both the upstream and downstream sides of the cell. Using a hobbyist computer numerical control machine and free 3D CAD software, anyone can make a reliable electrochemical cell using this design. Onion-like carbon nanoparticles, with a 1:3 iron-to-cobalt ratio, were drop-coated onto carbon paper for testing in situ X-ray absorption spectroscopy. Cyclic voltammetry of the carbon paper showed the expected behavior, with no increased ohmic drop, even in sandwiched cells. Chronoamperometry was used to apply 0.4 V versus reversible hydrogen electrode, with and without 15 min of oxygen purging to ensure that the electrochemical cell does not provide any artefacts due to gas purging. The XANES and EXAFS spectra showed no differences with and without oxygen, as expected at 0.4 V, without any artefacts due to gas purging. The development of this open-source electrochemical cell design allows for improved collection of in situ X-ray absorption spectroscopy data and enables researchers to perform both transmission and fluorescence simultaneously. It additionally addresses key practical considerations including gas purging, reduced ionic resistance and leak prevention.

08 HYDROGEN↗

Azure Data Tools (FKA: OEDI (Open Energy Data Initiative) Data Access Tools) [SWR-23-92]

The Open Energy Data Initiative (OEDI) provides a number of tools to enable the use of the open data published through this initiative. The source is largely written in Python, including Jupyter notebooks. The Open Energy Data Initiative (OEDI) is a partnership between the National Renewable Energy Laboratory (NREL), the U.S. Department of Energy (DOE), Amazon, Microsoft, and Google to provide universal access to big data in the cloud. At the heart of OEDI is a centralized repository of high-value energy research datasets aggregated from DOE Program Offices, National Laboratories and other collaborators.

Jonathan, Weers↗

LiAISON (Life-cycle Assessment Integration into Scalable Open-source Numerical models) [SWR-24-01]

We introduce an open source prospective LCA framework, the Life-cycle Assessment Integration into Scalable Open-source Numerical models (LiAISON), to analyze the non-linear relationships between technology foreground and the future energy system background across a series of midpoint and resource use metrics The integration of LCA and IAM data is achieved using prospective environmental Impact assessment (PREMISE)7. We showcase it by assessing two Power-to-Hydrogen (PtH2) processes, namely Solid Oxide Electrolysis (SOE) and Polymer Electrolyte Membrane Electrolysis (PEME). We compare the technologies to a baseline of hydrogen production via natural gas-based Steam Methane Reforming (SMR) in a US context of multiple energy system and climate change mitigation futures. Besides providing an analysis that specifies the LCA results ranges with temporal and geospatial explicitness across the two technologies, metrics, and impact assessment methods, this research also aims to establish a base framework that can be expanded to use other IAM generated scenarios and US open-source life cycle inventory (LCI) databases. We find that the temporal environmental performance of either technology or their difference to SMR is directly influenced by the underlying background dynamics. Under baseline projections (i.e., no decarbonization goals), neither process reaches parity with the incumbent technology across several environmental metrics. Under the decarbonization scenarios, the underlying sectoral shifts result in declining impacts over time, compared to 2020 levels, except for metal depletion levels, which increase. The background shifts postulate a heavily decarbonized economy and energy system, which help technologies reach parity with SMR between 2040-2050 (RCP2.6) and 2030-2040 (RCP1.9) for global warming. Despite declines across several other metrics over time, neither PtH2 technology break even with SMR by 2100 besides for global warming. Scientific publication available here: https://pubs.acs.org/doi/full/10.1021/acs.est.2c04246

Ghosh, Tapajyoti↗

Opening-mode fracturing and cementation during hydrocarbon generation in shale: An example from the Barnett Shale, Delaware Basin, West Texas

Relative timing of fracturing is a key input for predictive fracture models, but timing information for fractures is commonly difficult to obtain. In this study, we used crosscutting relations and fluid inclusion assemblage temperatures from fracture cements from a few well-documented sampled fractures, combined with a one-dimensional burial history model, to establish timing for three generations of opening-mode fractures in a Barnett Shale core from the southern part of the Delaware Basin, Pecos County, West Texas. A burial history model is presented for the cored well and matched to measured vitrinite reflectance in samples from the core, and bottomhole temperature in the well. Here, the earliest fractures (group 1) likely formed due to early fluid-expulsion events (ca. 300 Ma) and were folded during host-rock compaction. Later group 2 fractures are sealed with fibrous barite containing primary, liquid hydrocarbon inclusions (mean homogenization temperature [T h ] = –9°C) and aqueous fluid inclusions (mean T h = 108.1°C). Group 2 fractures likely formed in response to fluid overpressure associated with cracking of type II kerogen to oil. Group 3 vertical fractures are up to 2 m in height with kinematic apertures ranging from less than 0.05 to 1.4 mm, partly open, and strike dominantly 010°–020°. Sequentially trapped aqueous fluid inclusions in fracture-spanning quartz cement bridges (mean T h = 110°C in crack-seal texture and 128°C in post-crack-seal fracture cement) record fracture opening under increasing temperature, inferred to reflect increasing burial, with continued overpressuring during the Triassic to Late Cretaceous. Some group 3 fractures may have continued to fill during Cenozoic uplift.

02 PETROLEUM↗

Metadynamics simulations reveal mechanisms of Na + and Ca 2+ transport in two open states of the channelrhodopsin chimera, C1C2

Cation conducting channelrhodopsins (ChRs) are a popular tool used in optogenetics to control the activity of excitable cells and tissues using light. ChRs with altered ion selectivity are in high demand for use in different cell types and for other specialized applications. However, a detailed mechanism of ion permeation in ChRs is not fully resolved. Here, we use complementary experimental and computational methods to uncover the mechanisms of cation transport and valence selectivity through the channelrhodopsin chimera, C1C2, in the high- and low-conducting open states. Electrophysiology measurements identified a single-residue substitution within the central gate, N297D, that increased Ca 2+ permeability vs. Na + by nearly two-fold at peak current, but less so at stationary current. We then developed molecular models of dimeric wild-type C1C2 and N297D mutant channels in both open states and calculated the PMF profiles for Na + and Ca 2+ permeation through each protein using well-tempered/multiple-walker metadynamics. Results of these studies agree well with experimental measurements and demonstrate that the pore entrance on the extracellular side differs from original predictions and is actually located in a gap between helices I and II. Cation transport occurs via a relay mechanism where cations are passed between flexible carboxylate sidechains lining the full length of the pore by sidechain swinging, like a monkey swinging on vines. In the mutant channel, residue D297 enhances Ca 2+ permeability by mediating the handoff between the central and cytosolic binding sites via direct coordination and sidechain swinging. We also found that altered cation binding affinities at both the extracellular entrance and central binding sites underly the distinct transport properties of the low-conducting open state. This work significantly advances our understanding of ion selectivity and permeation in cation channelrhodopsins and provides the insights needed for successful development of new ion-selective optogenetic tools.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Carbon-Carbon Aeroshell Chemical Reaction Model in an Open RPS in Martian Environment

A new RPS is being designed to be open to the vacuum of space to improve its thermal efficiency during deep space missions. This design, however, could lead to some potential complications if it is ever used in the low-pressure gas environment of mission destinations like Mars. This report documents the development of a chemical kinetics reaction model of the FWPF carbon-carbon aeroshell in the Martian gaseous environment. This model uses an “infinite sink” assumption where the RPS is open to the Martian environment with open exchange of flowing gases, so the gas chemistry over the aeroshell does not change with the reaction and represents the worst case scenario of the chemical reaction of the FWPF in the Martian environment. The model combines the kinetics equation of both oxidation reactions that would occur on Mars: the Langmuir-Hinshelwood kinetics of the Boudouard reaction of CO 2 with the chemical kinetics of O 2 oxidation of the carbon-carbon. The FWPF chemical reaction model was benchmarked using the Opila’s experimental chemical reaction test data (1) in a simulated Martian environment to increase the validity of the model’s predicted mass loss rate. The output of the benchmarked chemical reaction model showed a trade-off between the maximum temperature of the aeroshell to have less than 10% reaction at the mission life. For example, an RPS with a five-year intended mission life on Mars has a maximum aeroshell temperature of 835 K / 562 °C, increasing the mission life to ten years reduces the maximum operating temperature to 810 K / 527 °C. If the aeroshell operating temperature in the new RPS on the surface of Mars is 960 Kelvin, the model calculates that the life is limited to 0.22 years / 81 days. Increasing the aeroshell temperature to 1343 Kelvin, further reduces the life to 0.375 days / 9 hrs. This illustrates the thermally activated nature of the chemical kinetics model in limiting the life of the aeroshell.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

CRADA Final Report: Open Microgrid Platform

Current microgrid control technology is mostly proprietary, expensive, and inflexible. An open-source, vendor-neutral, publish-subscribe controller will significantly lower the barrier to entry for new technologies and market entrants: inverter, battery, and load control manufacturers; cloud and services providers; and energy aggregators. An OpenFMB controller can significantly reduce the acquisition, integration, and ongoing operating and maintenance costs and increase revenue opportunities for energy producers and consumers. It allows distributed energy resource (DER) owners to replace individual DER components as richer-function, lower-cost devices become available or to incorporate new forecast and optimization algorithms as they are developed. A standard, secure, full-function DER field controller will also provide a low-cost means for grid operators to effectively manage the variability and uncertainty of solar photovoltaics (PV). Under the terms of this CRADA, ORNL has worked with Open Energy Solutions (OES) to advance the transition of ORNL’s existing open-source microgrid controller into a platform geared toward mainstream implementation. Using a more prevalent and memory-safe programming language, Rust, OES has converted ORNL’s current generation on-grid optimization into an application more suitable for industry use. The results of the ported optimization were analyzed by inputting the same arguments in both the current-generation and next-generation optimizers and verifying that the results were equivalent.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Picking an Open Source License at LLNL: Guidance and Recommendations from the Computing Directorate

Science and innovation are at the core of LLNL’s mission, and open source software is a vehicle by which LLNL innovations reach the scientific community, the nation, and the world. It also serves as a vehicle for building collaborations, publicizing our capabilities, and attracting new employees. Over half of the software produced by LLNL is open source, and open source licenses are the legal tools that allow our software to be used widely. Choosing an appropriate license can be difficult, but it can be even more difficult to change licenses after your software has amassed a significant number of contributors, so it is important understand the potentially subtle implications of your license choice. This document provides a set of recommendations for the busy and uninitiated. They are not set in stone (there are always exceptions). Our goal is to provide default choices that align best with LLNL’s mission, along with a high-level rationale.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Foundational Open Source Solar System Modeling Through Improvement and Validation of the System Advisor Model and PVWatts (FY19-FY21 Final Technical Report)

Accelerating intelligent deployment of solar energy technologies demands accurate system modeling every step of the way. From project development to policy research, grid integration studies to development of novel technologies, industry and researchers alike need validated, transparent, easy-to-use, extensible, cutting-edge, and accurate models of both the performance and financing of solar systems. The System Advisor Model (SAM) and PVWatts tools provide a platform to fill that need. The overarching goal of this set of software tools is to enable accurate PV system modeling across the industry, and our usage metrics indicate that we continue to succeed in that endeavor, with a user starting SAM every 2 minutes globally, and over 17 million PVWatts hits per month. This project leveraged DOEs past investment in the SAM and PVWatts platforms to continue to provide valuable and extensible PV, battery, and financial modeling resources to the larger solar community. We pursued multiple avenues in parallel: software maintenance and technical support that are foundational to the continued usability of the SAM and PVWatts platforms; platform and PV model improvements and stakeholder engagement activities that are core to the continued relevance of the platforms; and open source activities to foster the continued creation of a vibrant open-source community around the SAM and PVWatts tools, which opens up exciting new opportunities for industry interaction.

14 SOLAR ENERGY↗

Adjoint Waveform Tomography for Crustal and Upper Mantle Structure the Middle East and Southwest Asia for Improved Waveform Simulations Using Openly Available Broadband Data

We present a new model of radially anisotropic seismic wavespeeds for the crust and upper mantle of a broad region of the Middle East and Southwest Asia (MESWA) derived from adjoint waveform tomography. We inverted waveforms from 192 Global Centroid Moment Tensor earthquakes (MW 5.5-7.0) recorded by over 1000 openly available broadband seismic stations from permanent and temporary networks in the region. Spatial coverage of the available data is highly uneven due to earthquakes clustered along plate boundaries and sparse coverage of open seismic networks in the region. We considered three possible starting models: the SPiRaL global model (Simmons et al., 2021); MEC-1 (Kaviani et al., 2020); and CSEM2.0 (Noe et al., 2023). Because the SPiRaL model provides good fits to the observed waveforms measured by the time-bandwidth product of selected windows in several period bands, provides all the necessary parameters and covers the entire domain we used it for the starting model with the period band 50-100 seconds. Inversion iterations proceeded using time-frequency phase misfits in six stages and 54 total iterations reducing the minimum period to 30 seconds. Our final model, MESWA, provides improved waveform fits compared to the starting model for both the data used in the inversion and an independent validation data set of 66 events. Two metrics of waveform fit (the time-frequency phase misfit used in the optimization and normalized L2 misfit) were both reduced by nearly 60% for both data sets and MESWA provides significantly larger misfit reductions relative to the SPiRaL model than the MEC-1 or CSEM models. We also find that MESWA provides a larger time-bandwidth product of selected windows indicating that more information content of the observed waveforms is explained by MESWA than the other models. Our new model reveals tectonic features imaged by other studies and methods but in a new holistic model of shear and compressional wavespeeds (v S and v P , respectively) with anisotropy covering the crust and uppermost mantle of a larger domain. MESWA has smaller scale-length features and tends to sharpen some features relative to the SPiRaL starting model. Examples include: low crustal v S in the TurkishIranian Plateau, Zagros Mountains, Afghan Central Blocks and Sulaiman Fold Belt; low mantle vSfollowing divergent (Gulf of Aden, Red Sea) and transform (Dead Sea Fault) margins of the Arabian Plate; low and high v S in the mantle beneath the Arabian Shield and Platform, respectively. Low vS is imaged below Cenozoic volcanic centers of the Arabian Peninsula, the so-called Mecca-Madina-Nafud (MMN) Line. Positive anisotropy (v SH > v SV ) is inferred for asthenospheric depths across the region except where up/downwelling may influence fabric alignment (e.g. Afar, Red Sea, Arabian Shield). Elevated vS tracks Makran subduction under southeast Iran. MESWA resembles the SPiRaL model in its long-wavelength structure, but enhances shorter wavelengths features on the order of 200 km and smaller. The resulting model could be used for as a starting model for further improvements, say using waveforms from in-country seismic networks that are not openly available or smaller-scale studies targeting shorter period waveforms. The model also could be used for source characterization and moment tensor inversion to improve earthquake hazard studies and nuclear explosion monitoring.

58 GEOSCIENCES↗