Solving a large energy system optimization model using an open-source solver
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29 ENERGY PLANNING, POLICY, AND ECONOMY↗
SEARCH · Engineering Papers
Results for “system model”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Molecular chaperone RAP interacts with LRP1 in a dynamic bivalent mode and enhances folding of ligand-binding regions of other LDLR family receptors
The low-density lipoprotein receptor (LDLR) family of receptors are cell-surface receptors that internalize numerous ligands and play crucial role in various processes, such as lipoprotein metabolism, hemostasis, fetal development, etc. Previously, receptor-associated protein (RAP) was described as a molecular chaperone for LDLR-related protein 1 (LRP1), a prominent member of the LDLR family. We aimed to verify this role of RAP for LRP1 and two other LDLR family receptors, LDLR and vLDLR, and to investigate the mechanisms of respective interactions using a cell culture model system, purified system, and in silico modelling. Upon coexpression of RAP with clusters of the ligand-binding complement repeats (CRs) of the receptors in secreted form in insect cells culture, the isolated proteins had increased yield, enhanced folding, and improved binding properties compared with proteins expressed without RAP, as determined by circular dichroism and surface plasmon resonance. Within LRP1 CR-clusters II and IV, we identified multiple sites comprised of adjacent CR doublets, which provide alternative bivalent binding combinations with specific pairs of lysines on RAP. Mutational analysis of these lysines within each of isolated RAP D1/D2 and D3 domains having high affinity to LRP1 and of conserved tryptophans on selected CR-doublets of LRP1, as well as in silico docking of a model LRP1 CR-triplet with RAP, indicated a universal role for these residues in interaction of RAP and LRP1. Consequently, we propose a new model of RAP interaction with LDLR family receptors based on switching of the bivalent contacts between molecules over time in a dynamic mode.
59 BASIC BIOLOGICAL SCIENCES↗
Stress evolution and creep deformation in solid-oxide electrolysis cell systems – Dynamic modeling and multi-objective optimization to maximize stack life and efficiency
Here, this study develops a thermal stress model of solid-oxide electrolysis cells (SOECs) including a model for creep strain and failure probability that is integrated with a dynamic plant-wide model of a hydrogen production process. Uncertainties in key material properties of the cell are quantified to assess their impact on stress profile variability. The oxygen electrode is found to have about 10 times higher failure probability compared to the fuel electrode. The study shows that if the stack operation is not optimized, cycling operation would lead to stress build-up eventually leading to catastrophic failure. A dynamic optimization problem is set up for obtaining the optimal operational profile considering a variable hydrogen production rate. Due to the tradeoff between the efficiency and stress build-up, the dynamic optimization problem is multi-objective. It is observed that the optimizer can considerably reduce the stress build-up (i.e., can increase the stack life) albeit at the cost of a lower efficiency thus exhibiting strong tradeoffs between capital and operating costs. For example, if the stack would be replaced in 0.5 yr, specific energy requirement would be 48.5 kWh/kg H 2 while for a stack replacement time of about 6 yr, the specific energy requirement rises by about 4.2 %.
SOEC↗
Astrovirology: how viruses enhance our understanding of life in the Universe
Abstract Viruses are the most numerically abundant biological entities on Earth. As ubiquitous replicators of molecular information and agents of community change, viruses have potent effects on the life on Earth, and may play a critical role in human spaceflight, for life-detection missions to other planetary bodies and planetary protection. However, major knowledge gaps constrain our understanding of the Earth's virosphere: (1) the role viruses play in biogeochemical cycles, (2) the origin(s) of viruses and (3) the involvement of viruses in the evolution, distribution and persistence of life. As viruses are the only replicators that span all known types of nucleic acids, an expanded experimental and theoretical toolbox built for Earth's viruses will be pivotal for detecting and understanding life on Earth and beyond. Only by filling in these knowledge and technical gaps we will obtain an inclusive assessment of how to distinguish and detect life on other planetary surfaces. Meanwhile, space exploration requires life-support systems for the needs of humans, plants and their microbial inhabitants. Viral effects on microbes and plants are essential for Earth's biosphere and human health, but virus–host interactions in spaceflight are poorly understood. Viral relationships with their hosts respond to environmental changes in complex ways which are difficult to predict by extrapolating from Earth-based proxies. These relationships should be studied in space to fully understand how spaceflight will modulate viral impacts on human health and life-support systems, including microbiomes. In this review, we address key questions that must be examined to incorporate viruses into Earth system models, life-support systems and life detection. Tackling these questions will benefit our efforts to develop planetary protection protocols and further our understanding of viruses in astrobiology.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Electronic and Magnetic Properties of Oligomers and Chains of Poly(benzodifurandione) (PBDF), A Highly Conducting n-Type Polymer
The seminal development of highly electrically conducting polyacetylene via oxidative or reductive treatment (“doping”) has continuously inspired the search for other conducting π-conjugated polymers. Recently, poly(benzodifurandione), PBDF, was reported to have unexpected solubility given the absence of side chains and to exhibit an unprecedented, high electrical conductivity upon reduction (“n-doping”), with protons acting as counterions. Here, we theoretically investigate the electronic and magnetic properties of PBDF by taking long oligomers and one-dimensional (1D) periodic chains as model systems. With the oligomer models, we characterize the formation of polarons and bipolarons in n-doped PBDF. Our results indicate that singlet bipolarons tend to be the energetically most favorable species when protons bind to two closely located carbonyl groups in nearest-neighbor benzodifurandione moieties. The calculations on the 1D periodic chain models show that the positions of the protonated carbonyl groups determine the metallic, semiconducting, or insulating nature of a PBDF chain. When the protonated carbonyl groups are all situated on the same side of a PBDF chain, a stable helical chain configuration is found that exhibits ferromagnetic behavior. Our findings elucidate the mechanism of polaron and bipolaron formation in long oligomers of n-doped PBDF and highlight the fascinating electronic and magnetic properties of periodic 1D chains. Furthermore, these studies also provide a stepping stone for investigations of PBDF thin films, for which two- and three-dimensional structures must be considered.
36 MATERIALS SCIENCE↗
State Preparation in Quantum Algorithms for Fragment-Based Quantum Chemistry
State preparation for quantum algorithms is crucial for achieving high accuracy in quantum chemistry and competing with classical algorithms. The localized active space–unitary coupled cluster (LAS–UCC) algorithm iteratively loads a fragment-based multireference wave function onto a quantum computer. Here, in this study, we compare two state preparation methods, quantum phase estimation (QPE) and direct initialization (DI), for each fragment. We test the two state preparation methods on three systems, ranging from a model system, a set of interacting hydrogen molecules, to more realistic chemical problems, like the C–C double bond breaking in transbutadiene and the spin ladder in a bimetallic system. We analyze the impact of QPE parameters, such as the number of ancilla qubits and Trotter steps, on the prepared state. We find a trade-off between the methods, where DI requires fewer resources for smaller fragments, while QPE is more efficient for larger fragments. Our resource estimates highlight the benefits of system fragmentation in state preparation for subsequent quantum chemical calculations. These findings have broad applications for preparing multireference quantum chemical wave functions on quantum circuits that can be used for realistic chemical applications.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Electron Transfer Going the Distance: Mn-Doped ZnSe as a Model Photocatalytic System
In this work, time-resolved photoluminescence and transient absorption spectroscopy are used to examine the influence that long excited state lifetimes of Mn-doped nanocrystals have on the mechanisms of photo-induced electron transfer (PET) in photocatalytic systems. Mn-doped ZnSe nanocrystals can undergo PET over their nearly millisecond excited state lifetime, which enables electron transfer to viologens in solution over large encounter distances in comparison to molecular length scales. The long excited state lifetimes also enable diffusion of the excited nanocrystals over hundreds of nanometers in solution, allowing them to react with molecular species at nanomolar concentrations. The ability to capture and sustain optical energy in spin-forbidden transitions among crystal field states of the Mn ions opens opportunities to explore the influence that long excited state lifetimes have on photocatalytic reaction mechanisms involving molecular species such as CO 2 that can be difficult to concentrate or attach to nanocrystal surfaces.
14 SOLAR ENERGY↗
The Role of the Mean State on MJO Simulation in CESM2 Ensemble Simulation
Here we examine the role of the mean state in the propagation of the Madden-Julian oscillation (MJO) over the Maritime Continent (MC). We use an ensemble of simulations made with a single model—the Community Earth System Model version 2—to assess the effect of the mean state that is unaffected by that of model components such as parameterization schemes. Results show that the background meridional moisture gradient is much steeper over the MC region in the periods with a stronger MJO propagation. Column water vapor budget of the MJO strongly suggests that the simulated mean state affects MJO via its impacts on moisture dynamics—a greater advection of mean moisture by MJO wind in the MC region is responsible for the anomalous MJO activity.
58 GEOSCIENCES↗
High‐Resolution National‐Scale Water Modeling Is Enhanced by Multiscale Differentiable Physics‐Informed Machine Learning
Abstract The National Water Model (NWM) is a key tool for flood forecasting, planning, and water management. Key challenges facing the NWM include calibration and parameter regionalization when confronted with big data. We present two novel versions of high‐resolution (∼37 km 2 ) differentiable models (a type of hybrid model): one with implicit, unit‐hydrograph‐style routing and another with explicit Muskingum‐Cunge routing in the river network. The former predicts streamflow at basin outlets whereas the latter presents a discretized product that seamlessly covers rivers in the conterminous United States (CONUS). Both versions use neural networks to provide a multiscale parameterization and process‐based equations to provide a structural backbone, which were trained simultaneously (“end‐to‐end”) on 2,807 basins across the CONUS and evaluated on 4,997 basins. Both versions show great potential to elevate future NWM performance for extensively calibrated as well as ungauged sites: the median daily Nash‐Sutcliffe efficiency of all 4,997 basins is improved to around 0.68 from 0.48 of NWM3.0. As they resolve spatial heterogeneity, both versions greatly improved simulations in the western CONUS and also in the Prairie Pothole Region, a long‐standing modeling challenge. The Muskingum‐Cunge version further improved performance for basins >10,000 km 2 . Overall, our results show how neural‐network‐based parameterizations can improve NWM performance for providing operational flood predictions while maintaining interpretability and multivariate outputs. The modeling system supports the Basic Model Interface (BMI), which allows seamless integration with the next‐generation NWM. We also provide a CONUS‐scale hydrologic data set for further evaluation and use.
Song, Yalan [Civil and Environmental Engineering T↗
Impact of drought on global food security by 2050
Drought is a major driver of crop production loss, threatening global food security as the population rises toward 9 billion by 2050. Using a process-based crop model within an Earth system model, we assess drought-related impacts on maize, soybean, rice, and wheat production at global and country levels. We then develop a food insecurity index combining drought impacts with socio-economic factors. Our results indicate that by 2050, globally averaged drought losses for combined maize, soybean, rice, and wheat production are <2%, though soybean losses reach 3.6%. Despite these small average changes at the global scale, 62 countries experience maximum production losses over 10%, and 24 countries over 20%. Our index identifies regions at greatest risk, including large parts of South America, Africa, Eastern Europe, and Southeast Asia. These results illustrate the need for drought adaptation to mitigate future drought impacts on crop production.
54 ENVIRONMENTAL SCIENCES↗
A Perspective on Data-Driven Coarse Grid Modeling for System Level Thermal Hydraulics
Not provided.
Nuclear Science & Technology↗
Co-Simulation of Transmission and Distribution Systems—From Modeling to Software Development
Not Available
Balasubramaniam, Karthikeyan↗
Increasing Knowledge Capture of Space Instrumentation Using Systems Engineering Model Architecture
Explore the source record for details and available documents.
Drake, Bradley Patrick↗
Real-Time Emulation of Grid-Connected DFIG Wind Energy System with Model Validation from Sub-synchronous to Hyper-synchronous Operation under Unbalanced Conditions
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Ferrari Maglia, Max↗
A Hierarchical OPF Algorithm with Improved Gradient Evaluation in Three-Phase Networks
Linear approximation commonly used in solving alternating-current optimal power flow (AC-OPF) simplifies the system models but incurs accumulated voltage errors in large power networks. Such errors will make the primal-dual type gradient algorithms converge to solutions with voltage violation. In this paper, we improve a recent hierarchical OPF algorithm that rested on primal-dual gradients evaluated with a linearized distribution power flow model. Specifically, we propose a more accurate gradient evaluation method based on an unbalanced three-phase nonlinear distribution power flow model to mitigate the errors arising from linearization. The resultant gradients feature a blocked structure that enables our development of an improved hierarchical primal-dual algorithm to solve the OPF problem. Numerical results on the IEEE 123-bus test feeder and a 4,518-node test feeder show that the proposed method can enhance voltage safety at comparable computational efficiency with the linearized algorithm.
approximation algorithms↗
Renewable Integration in Hybrid ac-dc Systems using Multi-port Autonomous Reconfigurable Solar power plant (MARS)
To increase inertia and improve primary frequency response of future grids, grid-forming inverters connecting PV to grid and energy storage systems (ESSs) are likely to play an important role. Moreover, high-voltage direct current (HVdc) links will also be an enabler to transfer remote PV generation and for improved grid stability. That is, with increased penetration of PV, discrete development of PV and ESS connecting to transmission ac grid and HVdc links is one of the solutions for stable operation of grid. Here, an integrated concept for integration of PV and ESS to transmission ac grid and HVdc links is proposed that is named as multi-port autonomous reconfigurable solar power plant (MARS). The proposed integrated development reduces the cost associated with respect to discrete development of PV-ESS systems connecting to transmission ac grid and HVdc links. The integrated development incorporates advanced control methods to provide inertial and primary frequency response, reactive power support, and transient stability to manage PV and ESS resources. In this paper, high-fidelity switched system model of the integrated system and grids are developed and detailed simulation results are provided to showcase the stable operation of the integrated system and provision of grid support functions.
14 SOLAR ENERGY↗
Influence of Spatial Dipole Pattern in Asian Aerosol Changes on East Asian Summer Monsoon
Since China implemented the Air Pollution Prevention and Control Action Plan in 2013, the aerosol emissions in East Asia have been greatly reduced, while emissions in South Asia have continued to increase. This has led to a dipole pattern of aerosol emissions between South Asia and East Asia. We report the East Asian summer monsoon (EASM) responses to the dipole changes in aerosol emissions during 2013–17 are investigated using the atmosphere model of Community Earth System Model version 2 (CESM2). We show that decreases in East Asian emissions alone lead to a positive aerosol effective radiative forcing (ERF) of 1.59 (±0.97) W m -2 over central-eastern China (25°–40°N, 105°–122.5°E), along with a 0.09 (±0.07)°C warming in summer during 2013–17. The warming intensified the land–sea thermal contrast and increased the rainfall by 0.32 (±0.16) mm day -1 . When considering both the emission reductions in East Asia and increases in South Asia, the ERF is increased to 3.39 (±0.89) W m -2 , along with an enhanced warming of 0.20 (±0.08)°C over central-eastern China, while the rainfall insignificant decreased by 0.07 (±0.16) mm day -1 . It is due to the westward shift of the strengthened western Pacific subtropical high, linked to the increase in black carbon in South Asia. Based on multiple EASM indices, the reductions in aerosol emissions from East Asia alone increased the EASM strength by almost 5%. Considering the effect of the westward shift of WPSH, the dipole changes in emissions together increased the EASM by 5%–15% during 2013–17, revealing an important role of South Asian aerosols in changing the East Asian climate.
54 ENVIRONMENTAL SCIENCES↗
Influence of Spatial Dipole Pattern in Asian Aerosol Changes on East Asian Summer Monsoon
Since China implemented the Air Pollution Prevention and Control Action Plan in 2013, the aerosol emissions in East Asia have been greatly reduced, while emissions in South Asia have continued to increase. This has led to a dipole pattern of aerosol emissions between South Asia and East Asia. Here, the East Asian summer monsoon (EASM) responses to the dipole changes in aerosol emissions during 2013–17 are investigated using the atmosphere model of Community Earth System Model version 2 (CESM2). We show that decreases in East Asian emissions alone lead to a positive aerosol effective radiative forcing (ERF) of 1.59 (±0.97) W m -2 over central-eastern China (25°–40°N, 105°–122.5°E), along with a 0.09 (±0.07)°C warming in summer during 2013–17. The warming intensified the land–sea thermal contrast and increased the rainfall by 0.32 (±0.16) mm day -1 . When considering both the emission reductions in East Asia and increases in South Asia, the ERF is increased to 3.39 (±0.89) W m -2 , along with an enhanced warming of 0.20 (±0.08)°C over central-eastern China, while the rainfall insignificant decreased by 0.07 (±0.16) mm day -1 . It is due to the westward shift of the strengthened western Pacific subtropical high, linked to the increase in black carbon in South Asia. Based on multiple EASM indices, the reductions in aerosol emissions from East Asia alone increased the EASM strength by almost 5%. Finally, considering the effect of the westward shift of WPSH, the dipole changes in emissions together increased the EASM by 5%–15% during 2013–17, revealing an important role of South Asian aerosols in changing the East Asian climate.
54 ENVIRONMENTAL SCIENCES↗