Programmable Transformations of DNA Origami Made of Small Modular Dynamic Units
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Chemistry↗
SEARCH · Engineering Papers
Results for “unit dynamics”
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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Structured Neural Network Modeling for Developing Digital Twins Models of Hydropower Generation Units
Dynamic modeling is a key part in the development of digital twin (DT) for dynamic systems. This is true for hydropower systems, where whole system modeling including penstock, turbine and generators, etc is important in realizing actuate modeling for the real systems. On the other hand, in response to the large variations of the power demand due to increased penetration of renewables such as wind and solar, hydropower systems are now required to operate in a large power generation range. This situation triggers the nonlinear characteristics of the generation unit with respect to its models. As such, it is imperative to use data driven modeling such as neural networks to learn the nonlinear dynamics of the hydropower generation unit. To achieve this objective, this study constructs a modeling and learning algorithm integrated with multiple structured neural network models for the modeling of turbine shaft speed, penstock pressure, and generator power output based on the generator power control setpoint, field current, and field voltage. In addition, the study uses the hydropower data from Tacoma Public Utilities to train and validate the proposed neural network algorithm. The results have shown that this structured neural network modeling approach can learn the system dynamics effectively by using the real-time data collected from the hydropower system with the desired modeling results.
Wang, Hong↗
A High-Fidelity Molecular Model of the Cu(111) Repeating Unit
Dynamic processes at surfaces are central to heterogeneous catalysis, but their atomistic mechanism(s) can prove difficult to elucidate due to variations in material structure and the corresponding impact on reactivity. Moreover, disparities between reaction conditions and those employed for spectroscopic characterization at surfaces can inhibit detailed understanding of catalysis-relevant chemistries. Herein, we substantiate the so-called “cluster-surface” analogy by leveraging a low-valent tricopper architecture ( 1 ) as a model system for small molecule activation at Cu(111). Two reaction classes are explored: the adsorption of carbon monoxide (CO) and the dissociative adsorption of dihydrogen (H 2 ). These processes serve as an ideal testbed to compare the reactivity of a molecular cluster ( 1 ) to that of a heterogeneous surface, as both reactions have empirical data from measurements performed on crystalline Cu(111). Cluster 1 reversibly binds CO. Variable temperature NMR analysis with 13 CO reveals a favorable enthalpy but large negative entropy (−5.1 kcal × mol –1 and −22.9 cal × mol –1 × K –1 , respectively) for CO binding, affording a process that is marginally endergonic at room temperature (ΔG ads (298.15 K) = 1.7 ± 0.5 kcal × mol –1 ). Similarly, analogous to a Cu(111) surface, 1 is shown to oxidatively add (chemisorb) H 2 . Kinetic parameters were determined for this process and the activation enthalpy (8.4 ± 0.5 kcal × mol –1 ) closely mirrors that established for H 2 binding at the Cu(111) facet (6.0 to 12.4 kcal × mol –1 ). Together, these results showcase that a trinuclear cluster can reproduce the small molecule binding and activation energetics of a bulk crystalline surface, setting the stage for studying less-defined surface processes in an atomically precise molecular setting.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
An overview of the Western United States Dynamically Downscaled Dataset (WUS-D3)
Abstract. Predicting future climate change over a region of complex terrain, such as the western United States (US), remains challenging due to the low resolution of global climate models (GCMs). Yet the climate extremes of recent years in this region, such as floods, wildfires, and drought, are likely to intensify further as climate warms, underscoring the need for high-quality and high-resolution predictions. Here, we present an ensemble of dynamically downscaled simulations over the western US from 1980–2100 at 9 km grid spacing, driven by 16 latest-generation GCMs. This dataset is titled the Western US Dynamically Downscaled Dataset (WUS-D3). We describe the challenges of producing WUS-D3, including GCM selection and technical issues, and we evaluate the simulations' realism by comparing historical results to temperature and precipitation observations. The future downscaled climate change signals are shaped in physically credible ways by the regional model's more realistic coastlines and topography. (1) The mean warming signals are heavily influenced by more realistic snowpack. (2) Mean precipitation changes are often consistent with wetting on the windward side of mountain complexes, as warmer, moister air masses are uplifted orographically during precipitation events. (3) There are large fractional precipitation increases on the lee side of mountain complexes, leading to potentially significant changes in water resources and ecology in these arid landscapes. (4) Increases in precipitation extremes are generally larger than in the GCMs, driven by locally intensified atmospheric updrafts tied to sharper, more realistic gradients in topography. (5) Changes in temperature extremes are different from what is expected by a shift in mean temperature and are shaped by local atmospheric dynamics and land surface feedbacks. Because of its high resolution, comprehensiveness, and representation of relevant physical processes, this dataset presents a unique opportunity to evaluate societally relevant future changes in western US climate.
Rahimi, Stefan (ORCID:0000000331884462)↗
The IDAES process modeling framework and model library—Flexibility for process simulation and optimization
Abstract Energy systems and manufacturing processes of the 21st century are becoming increasingly dynamic and interconnected, which require new capabilities to effectively model and optimize their design and operations. Such next generation computational tools must leverage state‐of‐the‐art techniques in optimization and be able to rapidly incorporate new advances. To address these requirements, we have developed the Institute for the Design of Advanced Energy Systems (IDAES) Integrated Platform, which builds on the strengths of both process simulators (model libraries) and algebraic modeling languages (advanced solvers). This paper specifically presents the IDAES Core Modeling Framework (IDAES‐CMF), along with a case study demonstrating the application of the framework to solve process optimization problems. Capabilities provided by this framework include a flexible, modifiable, open‐source platform for optimization of process flowsheets utilizing state‐of‐the‐art solvers and solution techniques, fully open and extensible libraries of dynamic unit operations models and thermophysical property models, and integrated support for superstructure‐based conceptual design and optimization under uncertainty.
42 ENGINEERING↗
Reducing opioid use disorder and overdose deaths in the United States: A dynamic modeling analysis
Opioid overdose deaths remain a major public health crisis. We used a system dynamics simulation model of the U.S. opioid-using population age 12 and older to explore the impacts of 11 strategies on the prevalence of opioid use disorder (OUD) and fatal opioid overdoses from 2022 to 2032. These strategies spanned opioid misuse and OUD prevention, buprenorphine capacity, recovery support, and overdose harm reduction. By 2032, three strategies saved the most lives: (i) reducing the risk of opioid overdose involving fentanyl use, which may be achieved through fentanyl-focused harm reduction services; (ii) increasing naloxone distribution to people who use opioids; and (iii) recovery support for people in remission, which reduced deaths by reducing OUD. Increasing buprenorphine providers’ capacity to treat more people decreased fatal overdose, but only in the short term. Our analysis provides insight into the kinds of multifaceted approaches needed to save lives.
59 BASIC BIOLOGICAL SCIENCES↗
Exploiting electricity market dynamics using flexible electrolysis units for retrofitting methanol synthesis
Here we investigate the economic viability of integrating flexible electrolysis units to produce hydrogen in methanol synthesis processes. Specifically, we investigate whether this approach can help reduce methanol production costs by strategically exploiting dynamics of electricity markets. Our study integrates high-fidelity process simulations, optimization tools, and microkinetic modeling (informed by density functional theory) to conduct detailed techno-economic analyses and to compare performance against traditional processes that use hydrogen produced via steam-methane reforming (SMR). We also use this approach to estimate the levelized cost of hydrogen (LCOH) as a function of time-varying electricity prices (from day-ahead and real-time prices) and of key techno-economic parameters. Our results show that the proposed electrification framework is cost-competitive under certain electricity market conditions. Specifically, we find that, when the electrolysis system is operated in flexible mode (and can respond to dynamics of electricity markets), the associated electricity cost nearly collapses to zero. Conversely, when the unit is not flexible (and cannot respond to markets), the electricity cost comprises 60% of the total cost. Our results also reveal that the LCOH of the flexible electrolysis system participating in real-time electricity markets is 31% lower than the LCOH obtained from SMR. Overall, this indicates that exploiting the dynamics of electricity markets can make hydrogen production cost-competitive and this can lead to viable alternatives to electrify methanol production and other hydrogen-based processes.
29 ENERGY PLANNING, POLICY, AND ECONOMY↗
High-Performance Semiempirical Excited-State Molecular Dynamics Powered by Graphics Processing Units
Here, this Letter introduces excited-state molecular dynamics in PYSEQM, a GPU-accelerated semiempirical quantum chemistry engine implemented in PyTorch. The new module enables Born–Oppenheimer molecular dynamics (BOMD) using configuration-interaction singles and random phase approximation for excited states, allowing long trajectories and large statistical ensembles to be simulated efficiently on a single GPU. We also implement an extended Lagrangian excited-state BOMD (XL-ESMD) scheme that propagates auxiliary electronic variables, enabling relaxed ground and excited-state convergence thresholds without compromising energy conservation. The excited-state BOMD implementation scales smoothly from small chromophores to a nearly 900-atom dendrimer (taking 6.5 s per MD step). PYSEQM also supports batched execution, allowing many geometries or trajectories to be evaluated in a single GPU launch, substantially increasing throughput and making ensemble-based protocols routine. As a demonstration, we compute absorption, emission, and infrared spectra from trajectories propagated on the ground and first excited states. The XL-ESMD scheme yields identical spectra at significantly lower computational cost, establishing the role of extended Lagrangian based dynamics for efficient excited-state BOMD simulations. Beyond raw performance, PYSEQM’s PyTorch foundation provides automatic differentiation for forces, efficient GPU batching, and seamless interfacing with machine learning models. These capabilities position PYSEQM as a practical platform for machine learning-augmented excited-state dynamics and lay the foundation for future data-driven nonadiabatic excited-state dynamics modeling of ultrafast spectroscopic probes.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Nitrogen Deposition Weakens Soil Carbon Control of Nitrogen Dynamics Across the Contiguous United States
ABSTRACT Anthropogenic nitrogen (N) deposition is unequally distributed across space and time, with inputs to terrestrial ecosystems impacted by industry regulations and variations in human activity. Soil carbon (C) content normally controls the fraction of mineralized N that is nitrified ( ƒ nitrified ), affecting N bioavailability for plants and microbes. However, it is unknown whether N deposition has modified the relationships among soil C, net N mineralization, and net nitrification. To test whether N deposition alters the relationship between soil C and net N transformations, we collected soils from coniferous and deciduous forests, grasslands, and residential yards in 14 regions across the contiguous United States that vary in N deposition rates. We quantified rates of net nitrification and N mineralization, soil chemistry (soil C, N, and pH), and microbial biomass and function (as beta‐glucosidase (BG) and N ‐acetylglucosaminidase (NAG) activity) across these regions. Following expectations, soil C was a driver of ƒ nitrified across regions, whereby increasing soil C resulted in a decline in net nitrification and ƒ nitrified . The ƒ nitrified value increased with lower microbial enzymatic investment in N acquisition (increasing BG:NAG ratio) and lower active microbial biomass, providing some evidence that heterotrophic microbial N demand controls the ammonium pool for nitrifiers. However, higher total N deposition increased ƒ nitrified , including for high soil C sites predicted to have low ƒ nitrified , which decreased the role of soil C as a predictor of ƒ nitrified . Notably, the drop in contemporary atmospheric N deposition rates during the 2020 COVID‐19 pandemic did not weaken the effect of N deposition on relationships between soil C and ƒ nitrified . Our results suggest that N deposition can disrupt the relationship between soil C and net N transformations, with this change potentially explained by weaker microbial competition for N. Therefore, past N inputs and soil C should be used together to predict N dynamics across terrestrial ecosystems.
Nieland, Matthew A. [Stockbridge School of Agricul↗
Simulation of Quantum Many-Body Dynamics with Tensor Processing Units: Floquet Prethermalization
Not Available
Floquet systems↗
Shifting temporal dynamics of human mobility in the United States
In this paper we analyze the average hourly temporal dynamics of human mobility in the United States from 2019 to 2020. We discuss how large decreases in human mobility nonuniformly effect the daily temporal dynamics of aggregate human behavior. The data used are weekly activity patterns for POIs from 2019 to 2020 in the United States, provided by SafeGraph and made openly available to academic and research institutions. We use clustering methods to create metrics describing how human activity changes throughout the day/week at the county and national levels. In response to significant mobility reductions starting March 2020, daily temporal patterns of human activity changed nonuniformly. Morning activity started later, and evening activity started earlier in 2020 compared to 2019, and temporal behavioral patterns on weekdays began to look more similar to weekends. The changes in daily temporal behavior persisted throughout the year even as total mobility levels recovered. The results provide insights on the changes in human behavior in response covid-19 policies and illustrate influences on social systems, health, and transportation networks.
99 GENERAL AND MISCELLANEOUS↗
United States Multi-Sector Dynamics land use and land cover base maps to support Human-Earth System Modeling
Datasets are land use and land cover (LULC) rasterized base maps at 30-m resolution for the conterminous United States (CONUS) for the years 2008, 2011, 2016, and 2019. Separate base maps are provided where LULC classifications are thematically congruent with Community Land Model (CLM), Land Use Harmonization (LUH2), and Global Change Analysis Model (GCAM), and a detailed decomposition of all combined land classes into a Multisector Dynamics (MSD) LULC product. Base maps were developed using empirically derived satellite (National Land Cover Dataset, MODIS) and combined observation datasets (Crop Data Layer, Protected Areas Database) and represent the most up-to-date accurate information on LULC in the CONUS. The four datasets encompass four different landcover classification systems: MSD Layers - The raw landcover classes obtained from reclassifying NLCD and USDA Crop data layers into a respective landcover class GCAM Layers - The MSD classes mosaiced, reclassified, and combined into the respective GCAM landcover classes CLM Layers - Similar process to GCAM layers, but mosaiced, reclassified, and combined MSD layers to their respective PFT classes LUH2 Layers - Similar process to both GCAM and CLM Layers, but mosaiced, reclassified and combined the MSD layers to align with the respective states
Food↗
Report on High-Fidelity Dynamic Modeling of a Coal-Fired Steam Power Plant
As a result of the growth of renewables including solar and wind energy with fluctuating production, fossil fuel power plants are being required to cycle between high and low power production. This cycling is both at a greater frequency and over a wider range than in the past. In many cases, power plants are not designed for this type of cycling operation but can nonetheless endure these challenging operation requirements under the right conditions. In this project, optimal solution for enhanced flexible operations are being investigated using model based estimation and control techniques. To support the development of model-based estimator and model-based controls at GE Global Research, GE Steam Power configured a dynamic model using a reference steam plant design including the boiler, turbine, and water/steam conditioning systems as well as the controls needed for plant cycling with stability and reliability. The dynamic model was built using the APROS® software from VTT, and then calibrated to multiple load conditions from full load (100%TMCR) to partial loads (75%TMCR, 50%TMCR and 25%TMCR) based on internally developed steady state heat balance models at the unit level. These internal heat balance models are based on first principles and extensive engineering experiences from GE Steam Power as an OEM and a services provider. This topical report presents the structure of the unit level dynamic model, the tuning process, and representative simulation results from typical load cycling simulations using the dynamic model.
01 COAL, LIGNITE, AND PEAT↗
Impacts of Vaccination and Severe Acute Respiratory Syndrome Coronavirus 2 Variants Alpha and Delta on Coronavirus Disease 2019 Transmission Dynamics in Four Metropolitan Areas of the United States
To characterize Coronavirus Disease 2019 (COVID-19) transmission dynamics in each of the metropolitan statistical areas (MSAs) surrounding Dallas, Houston, New York City, and Phoenix in 2020 and 2021, we extended a previously reported compartmental model accounting for effects of multiple distinct periods of non-pharmaceutical interventions by adding consideration of vaccination and Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) variants Alpha (lineage B.1.1.7) and Delta (lineage B.1.617.2). For each MSA, we found region-specific parameterizations of the model using daily reports of new COVID-19 cases available from January 21, 2020 to October 31, 2021. In the process, we obtained estimates of the relative infectiousness of Alpha and Delta as well as their takeoff times in each MSA (the times at which sustained transmission began). The estimated infectiousness of Alpha ranged from 1.1x to 1.4x that of viral strains circulating in 2020 and early 2021. The estimated relative infectiousness of Delta was higher in all cases, ranging from 1.6x to 2.1x. The estimated Alpha takeoff times ranged from February 1 to February 28, 2021. The estimated Delta takeoff times ranged from June 2 to June 26, 2021. In conclusion, estimated takeoff times are consistent with genomic surveillance data.
60 APPLIED LIFE SCIENCES↗
Evaluating sealability of blended smart polymer and fiber additive for geothermal drilling with the effect of fracture opening size
Geothermal formations often contain extensive fracture networks. These fracture networks contribute to the significant loss of drilling fluids during geothermal drilling. Multiple loss circulation materials (LCM) such as fiber, granules, and pills have been proposed to tackle this problem but with only limited success. Recent advances in materials science have led to the development of thermoset shape memory polymers (SMP) to address the lost circulation problem. In this paper, we evaluate a thermoset SMP performance in sealing near wellbore fractures of different sizes in geothermal wells. The SMP performance was assessed using granite disks and cylindrical granite cores having fracture sizes of 1000 μm and 3000 μm. A static filtration test was performed using cedar fiber, CaCO 3 , and SMP. Results showed cedar fiber performed better than the CaCO 3 ., reducing fluid loss by 89% and improving sealing pressure by 200 psi. A novel dynamic testing unit that allows for high-temperature testing under flowing conditions was used in this study. The analysis showed that 3% by weight SMP and fiber blends could bridge and plug the 1000 μm fracture. For a larger fracture of 3000 μm width, there was a need to increase the weight concentration of the SMP to 6% to plug the fracture opening effectively. We showed the influence of key parameters such as the type of LCM, concentration, and particle size distribution in optimizing the performance of drilling fluid loss treatment.
02 PETROLEUM↗
The Impact of Crop Rotation and Spatially Varying Crop Parameters in the E3SM Land Model (ELMv2)
Abstract Earth System Models (ESMs) are increasingly representing agriculture due to its impact on biogeochemical cycles, local and regional climate, and fundamental importance for human society. Realistic large scale simulations may require spatially varying crop parameters that capture crop growth at various scales and among different cultivars, as well as common crop management practices, but their importance is uncertain, and they are often not represented in ESMs. In this study, we examine the impact of using constant versus spatially varying crop parameters using a novel, realistic crop rotation scenario in the Energy Exascale Earth System Model (E3SM) Land Model version 2 (ELMv2). We implemented crop rotation by using ELMv2's dynamic land unit capability, and then calibrated and validated the model against observations collected at three AmeriFlux sites in the US Midwest with corn soybean rotation. The calibrated model closely captured the magnitude and observed seasonality of carbon and energy fluxes across crops and sites. We performed regional simulations for the US Midwest using the calibrated model and found that spatially varying only a few crop parameters across the region, as opposed to using constant parameters, had a large impact, with the carbon fluxes and energy fluxes both varying by up to 40%. These results imply that large scale ESM simulations using spatially invariant crop parameters may result in biased energy and carbon fluxes estimation from agricultural land, and underline the importance of improving human‐earth systems interactions in ESMs.
54 ENVIRONMENTAL SCIENCES↗
Dynamic voltage frequency scaling based on active memory barriers
A processing unit includes compute units partitioned into one or islands that are provided with operating voltages and clock signals having clock frequencies independent of providing operating voltages or clock signals to other islands of compute units. The processing unit also includes dynamic voltage and frequency scaling (DVFS) hardware configured to compute one or more numbers of active memory barriers in the one or more islands. The DVFS hardware is also configured to modify the operating voltages or clock frequencies provided to the one or more islands in response to a change in numbers of active memory barriers in the one or more islands. In some cases, the operating voltage or clock frequency provided to an island is increased in response to the number of active memory barriers in the island decreasing. The operating voltage or clock frequency provided to the island is decreased in response to the number of active memory barriers in the island increasing.
Bharadwaj, Vedula Venkata Srikant↗
A convection-permitting dynamically downscaled dataset over the Midwestern United States
Climate change is expected to have far-reaching effects at both the global and regional scale, but local effects are difficult to determine from coarse-resolution climate studies. Dynamical downscaling can provide insight into future climate projections on local scales. Here, we present a new dynamically downscaled dataset for Indiana and the surrounding regions. Output from the Community Earth System Model (CESM) version 1 is downscaled using the Weather Research and Forecasting model (WRF). Simulations are run with a 24-hr reinitialization strategy and a 12-hr spin-up window. WRF output is bias corrected to the National Centers for Environmental Protection/National Center for Atmospheric Research 40-year Reanalysis project (NCEP) using a modified quantile mapping method. Bias-corrected 2-m air temperature and accumulated precipitation are the initial focus, with additional variables planned for future releases. Regional climate change signals agree well with larger global studies, and local fine-scaled features are visible in the resulting dataset, such as urban heat islands, frontal passages, and orographic temperature gradients. This high-resolution climate dataset could be used for down-stream applications focused on impacts across the domain, such as urban planning, energy usage, water resources, agriculture and public health.
54 ENVIRONMENTAL SCIENCES↗