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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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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Numerical simulation study of impurity B transport during real-time B powder injection in EAST

To understand the beneficial effects of impurity boron (B) on the plasma, the transport of B species in both atomic and ionic states in the edge plasma and the ensuing evolution of the background plasma are simulated during real-time B powder injection by using two-dimensional fluid code SOLPS-ITER. The initial background plasma profiles for the simulation are reconstructed based on an EAST upper-single null discharge (shot No. 70601). With the injection rate of B atoms, 4.0 × 10 21 atoms/s, the simulation shows that effective charge number is less than 1.1 at the inner boundary R - R sep = -5.2 cm (background plasma density, 5.1 × 10 19 m -3 ) at the outer mid-plane indicating that the B impurity does not have much influence on the energy confinement. The present work finds that the impurity B exhibits very specific features in the edge plasma, mostly present in the narrow region just outside the separatrix. The particular distribution pattern can reduce the heat flux greatly, leading to the divertor detachment. The divertor detachment can be achieved easily under an injection rate of B powder in a reasonable range. This study suggests that the impurity B has a promising potential application in future tokamaks.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Simulation studies of polypeptoids using replica exchange with dynamical scaling and dihedral biasing

Polypeptoids differ from polypeptides in that the amide bond can more frequently adopt both cis and trans conformations. The transition between the two conformations requires overcoming a large energy barrier, making it difficult for conventional molecular simulations to adequately visit the cis and trans structures. A replica-exchange method is presented that allows for easy rotations of the amide bond and also an efficient linking to a high temperature replica. The method allows for just three replicas (one at the temperature and Hamiltonian of interest, a second high temperature replica with a biased dihedral potential, and a third connecting them) to overcome the amide bond sampling problem and also enhance sampling for other coordinates. Here our results indicate that for short peptoid oligomers, the conformations can range from all cis to all trans with an average cis/trans ratio that depends on side chain and potential model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Experimental and Large Eddy Simulation Study for Visualizing Complex Flow Phenomena of Gas Turbine Internal Blade Cooling Channel With No Bend

Abstract In this study, the internal cooling channel was investigated without any bend. Smooth surfaces and dimpled surfaces were investigated using the different combinations of connecting circular and rectangular holes. The computations were performed using the large eddy simulation (LES) model for Reynolds (Re) numbers from 10,000 to 50,000. A total of six different connecting holes were investigated with a smooth and dimpled surface. A partial spherical dimple with two circular holes showed the highest heat transfer, but it has a higher pressure loss penalty. Even though the leaf dimpled surface with the rectangluar holes indicated a little low heat transfer, it represents the highest efficiency at higher Reynolds numbers because of the low-pressure drops.

Energy & Fuels↗
DOE OSTI2021

A simulation study of carbon storage with active reservoir management

As part of the Integrated Midcontinent Stacked Carbon Storage Hub (IMSCS-Hub) project led by Battelle Memorial Institute, a study was conducted to determine the feasibility of storing carbon dioxide (CO 2 ) in the stacked saline rock formations of the Sleepy Hollow Field (SHF), located in Red Willow County, southern Nebraska. A series of CO 2 injection simulation scenarios, with and without active reservoir management (ARM; brine extraction), were evaluated to investigate the feasibility of storing 50+ million tonnes (Mt) of CO 2 . The results indicated CO 2 injection combined with ARM may enable permanent storage of 50+ Mt of CO 2 . The area of review (AOR), the area in which underground sources of drinking water (USDWs) might be endangered during CO 2 injection, was assessed for the simulation scenarios. In comparison to a case without ARM, brine extraction resulted in a much smaller AOR, covering an area of 42 square miles (108.8 km 2 ), roughly one-fourth the size of an AOR resulting from CO 2 injection without ARM. Our findings, presented in this paper, indicate that CO 2 injection with ARM can improve the CO 2 storage capacity of a geologic storage complex up to 100% while also reduce the rate of pressure buildup in the subsurface, resulting in a 75% reduction in AOR. This may help in lowering carbon capture and storage project costs, risks, and effort needed to meet monitoring requirements for a storage project.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Enhanced Safety of Heavy-Duty Vehicles on Highways through Automatic Speed Enforcement – A Simulation Study

Highway safety remains a significant concern, especially in mixed traffic scenarios involving heavy-duty vehicles (HDV) and smaller passenger cars. The vulnerability of HDVs following closely behind smaller cars is evident in incidents involving the lead vehicle, potentially leading to catastrophic rear-end collisions. Here, this paper explores how automatic speed enforcement systems, using speed cameras, can mitigate risks for HDVs in such critical situations. While historical crash data consistently demonstrates the reduction of accidents near speed cameras, this paper goes beyond the conventional notion of crash occurrence reduction. Instead, it investigates the profound impact of driver behavior changes within desired travel speed distribution, especially around speed cameras, and their contribution to the safety of trailing vehicles, with a specific focus on heavy-duty trucks in accident-prone scenarios. To conduct this analysis, we utilize SUMO, an open-source microscopic traffic simulator, enabling realistic simulations of real-world driving behaviors with and without speed cameras. The simulations also consider empirical distributions of desired headway gaps and reaction times exhibited by human drivers. This study offers a fresh perspective on highway safety by examining how the influence of automatic speed enforcement systems on driver behavior enhances the safety of HDV when faced with challenging situations. By shedding light on these dynamics, we contribute valuable insights to the ongoing research efforts on using technology to create safer roadways, ultimately promoting safer coexistence between heavy-duty and passenger vehicles.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2021

Various facets of magnetic charge correlation: Micromagnetic and distorted-wave Born approximation simulations study

The emergent concept of the magnetic charge quasiparticle provides a new realm to study the evolution of magnetic properties in two-dimensional artificially frustrated magnets. Here we report on the exploration of magnetic phases due to various magnetic charge correlation using the complementary numerical techniques of micromagnetic and distorted-wave Born approximation simulations in artificial permalloy honeycomb lattice. The honeycomb element length varies between 10 nm and 100 nm, while the width and thickness are kept within the single domain limit. In addition to the charge ordered loop state, we observe disordered charge arrangement, characterized by the random distribution of ±Q charges, in single domain size honeycomb lattice. As the length of the honeycomb element increases, low multiplicity magnetic charges tend to form contiguous bands in thinner lattice. Thin honeycomb lattice with 100 nm element length exhibits a perfect spin ice pattern, which remains unaffected by the modest increase in the width of element size. We simulate scattering profiles under the pretext of distorted-wave Born approximation formalism for the micromagnetic phases. The results are expected to provide useful guidance in the experimental investigation of magnetic phases in an artificial honeycomb magnet.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

A Simulation Study of 120V Heat Pump Water Heaters

A 120 V heat pump water heater (HPWH) is a direct plug-in option to replace gas water heater (WH) without needing expensive electric panel upgrade to 220 V. To enable the smooth transition, the HPWH should provide comparable water heating capacity as the gas WH. WH capacities are rated in the form of first hour rating (FHR). Typical home gas WHs have FHRs > 65 gallon with a 40-gallon water tank. It imposes a major challenge on 120V HPWHs. Most 120V circuits in US can provide 1,800 to 2,400W, not adequate to drive electric resistance heat to boost FHRs. Thus, all the heat needs to come from the heat pump with its top power below 1500 Watts, which is constraint by the installation footprint. This study uses a hardware based, HPWH design model, i.e. the DOE/ORNL Heat Pump Design Model to design a 120V unit with a brazed plate condenser, fin-and-tube evaporator and an adequately sized compressor. To maximize the FHR, multiple strategies were simulated, including use of a mixing valve, overheating the tank temperature to 140F, a new sensing method for quicker response, and an innovative water circulation path. We also simulated 24-hour unform energy factors (UEF) to show the tradeoff between the capacity and operation efficiency. Additionally, we evaluated the impact of insulation thickness on FHR and UEF, to seek further footprint reduction or stretch the tank volume.

Shen, Bo↗
DOE OSTI2024

Effect of Zwitterionic Additives on Solvation and Transport of Sodium and Potassium Cations in (Ethylene Oxide)10: A Molecular Dynamics Simulation Study

Sodium- (Na + ) and potassium- (K + ) ion batteries are cost-effective alternatives to lithium-ion (Li + ) batteries due to the abundant sodium and potassium resources. Solid polymer electrolytes (SPEs) are essential for safer and more efficient Na + and K + batteries because they often exhibit low ionic conductivity at room temperature. While zwitterionic (ZW) materials enhance Li+ battery conductivity, their potential for Na + and K + transport in batteries remains unexplored. In this study, we investigated the effect of three ZW molecules (ChoPO4, i.e., 2-methacryloyloxyethyl phosphorylcholine, ImSO3, i.e., sulfobetaine ethylimidazole, and ImCO2, i.e., carboxybetaine ethylimidazole) on the dissociation of Na + and K + coordination with ethylene oxide (EO) chains in EO-based electrolytes through molecular dynamics simulations. Our results showed that ChoPO4 possessed the highest cation–EO10 dissociation ability, while ImSO3 exhibited the lowest. Such dissociation ability correlated with the cation–ZW molecule coordination strength: ChoPO4 and ImSO3 showed the strongest and the weakest coordination with cations. However, the cation–ZW molecule coordination could slow the cationic diffusion. The competition of these effects resulted in accelerating or decelerating cationic diffusion. Our simulated results showed that ImCO2 enhanced Na + diffusion by 20%, while ChoPO4 and ImSO3 led to a 10% reduction. For K + , ChoPO4 reduced its diffusion by 40%, while ImCO2 and ImSO3 caused a similar decrease of 15%. These findings suggest that the ZW structure and the cationic size play an important role in the ionic dissociation effect of ZW materials.

25 ENERGY STORAGE↗
DOE OSTI2023

Simulation studies for beam commissioning at FRIB Advanced Rare Isotope Separator

The Facility for Rare Isotope Beams (FRIB) includes a powerful superconducting driver accelerator and an Advanced Rare Isotope Separator (ARIS). The ARIS collects and purifies the rare isotope fragments of interest for experiments in nuclear physics, nuclear astrophysics, fundamental symmetries, etc. ARIS consists of a vertical pre-separator and downstream horizontal separator section (C-Bend). Each section can provide a high-resolution separation alternatively. The resolution reduction due to the emittance induced by momentum compression can be avoided by isotope separation in different dispersive planes. Beam commissioning of ARIS for the first experiments was completed and demonstrated particle identification of fragments. The beam tuning in ARIS largely relies on numerical simulations since the limited space for diagnostics. Here, we report the result of the beam trajectory correction, transverse matching, and beam-based misalignment studies at ARIS.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

A Detailed Vehicle Modeling & Simulation Study Quantifying Energy Consumption and Cost Reduction of Advanced Vehicle Technologies Through 2050

The U.S. Department of Energy (DOE) Vehicle Technologies Office (VTO) and Hydrogen and Fuel Cell Technologies Office (HFTO) aim to develop sustainable, affordable, and efficient technologies for transportation of goods and people. Translating investments in advanced transportation component technologies and powertrains to estimate vehicle-level fuel savings potential is critical for understanding DOE’s impact. In this work, we simulated technologies funded by VTO and HFTO for light duty vehicles. The simulations were performed across: (1) Multiple powertrain configurations (conventional, power-split, extended-range electric vehicle, battery electric drive, and fuel-cell vehicles); (2) Vehicle classes (compact car, midsize car, small sport utility vehicle [SUV], midsize SUV, and pickup trucks); and (3) Fuels (gasoline, diesel, natural gas, hydrogen, and battery electricity). These various technologies are assessed for six different timeframes: laboratory years 2015 (reference), 2020, 2025, 2030, and 2045. A delay of five years is assumed between laboratory year and model year (the year the technology is introduced into production).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Simulation study of the effects of polymer network dynamics and mesh confinement on the diffusion and structural relaxation of penetrants

The diffusion of small molecular penetrants through polymeric materials represents an important fundamental problem, relevant to the design of materials for applications such as coatings and membranes. Polymer networks hold promise in these applications because dramatic differences in molecular diffusion can result from subtle changes in the network structure. In this paper, we use molecular simulation to understand the role that cross-linked network polymers have in governing the molecular motion of penetrants. By considering the local, activated alpha relaxation time of the penetrant and its long-time diffusive dynamics, we can determine the relative importance of activated glassy dynamics on penetrants at the segmental scale vs entropic mesh confinement on penetrant diffusion. We vary several parameters, such as the cross-linking density, temperature, and penetrant size, to show that cross-links primarily affect molecular diffusion through the modification of the matrix glass transition, with local penetrant hopping at least partially coupled to the segmental relaxation of the polymer network. This coupling is very sensitive to the local activated segmental dynamics of the surrounding matrix, and we also show that penetrant transport is affected by dynamic heterogeneity at low temperatures. To contrast, only at high temperatures and for large penetrants or when the dynamic heterogeneity effect is weak, does the effect of mesh confinement become significant, even though penetrant diffusion more broadly empirically follows similar trends as established models of mesh confinement-based transport.

Chemistry↗
DOE OSTI2023

Solvent effects on extractant conformational energetics in liquid–liquid extraction: a simulation study of molecular solvents and ionic liquids

Extractant design in liquid–liquid extraction (LLE) is a research frontier of metal ion separations that typically focuses on the direct extractant–metal interactions. However, a more detailed understanding of energetic drivers of separations beyond primary metal coordination is often lacking, including the role of solvent in the extractant phase. In this work, we propose a new mechanism for enhancing metal-complexant energetics with nanostructured solvents. Using molecular dynamics simulations with umbrella sampling, we find that the organic solvent can reshape the energetics of the extractant's intramolecular conformational landscape. Here, we calculate free energy profiles of different conformations of a representative bidentate extractant, n-octyl(phenyl)-N,N-diisobutyl carbamoyl methyl phosphinoxide (CMPO), in four different solvents: dodecane, tributyl phosphate (TBP), and dry and wet ionic liquid (IL) 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([EMIM][Tf 2 N]). By promoting reorganization of the extractant molecule into its binding conformation, our findings reveal how particular solvents can ameliorate this unfavorable step of the metal separation process. In particular, the charge alternating nanodomains formed in ILs substantially reduce the free energy penalty associated with extractant reorganization. Importantly, using alchemical free energy calculations, we find that this stabilization persists even when we explicitly include the extracted cation. These findings provide insight into the energetic drivers of metal ion separations and potentially suggest a new approach to designing effective separations using a molecular-level understanding of solvent effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

On the Structural Transformation of Ni/BaH 2 During a N 2 -H 2 Chemical Looping Process for Ammonia Synthesis: A Joint In Situ Inelastic Neutron Scattering and First-Principles Simulation Study

The demand for decarbonizing the ammonia industry by using renewable energy has invoked increasing research interests into catalyst development for effective N 2 reduction under mild conditions. Hydride-based materials are among some of the emerging catalysts for ammonia synthesis at ambient pressure and low temperatures (< 673 K). A recent chemical looping process based on Ni/BaH 2 showed the most promise as it can realize ammonia production at a temperature as low as 373 K and under ambient pressure. However, the chemical transformation of the hydride catalyst at the molecular level remains unclear in this process. Here, we report detailed in situ neutron spectroscopy and diffraction investigations along with first-principles simulations on the structural transformation of Ni/BaH 2 during the nitridation and hydrogenation steps in the chemical looping process for ammonia synthesis. It was shown that a ball-milling process of the starting Ni/BaH 2 could significantly decrease the size of BaH 2 and increase the density of defects, thus potentially enhancing the reactivity of the hydride. The evolution from BaH 2 to barium imide (BaNH) was evidenced in the inelastic neutron scattering (INS) and neutron diffraction results during the N 2 reaction step. During the hydrogenation study, in addition to the recovery of BaH 2 , a possible intermediate species, N-deficient barium imide, was also detected. In comparing the N 2 and H 2 reaction steps, the neutron results indicate that the hydrogenation step appears more difficult than the nitridation step, confirming the facile N 2 fixation property of Ni/BaH 2 catalyst in ammonia synthesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Simulation Studies of Intra-Train, Bunch-by-Bunch Feedback Systems at the International Linear Collider

The International Linear Collider (ILC) is a proposed electron-positron collider targeting collision energies from 250 GeV to 1 TeV. With design luminosities of order 10³⁴ cm²s⁻¹, a beam-based, intra-train feedback system would be required near the Interaction Point (IP) to provide nanometre-level stabilisation of the beam overlap in the collisions. Here we present results from beam-tracking simulations of the 500 GeV ILC, including the impact of beam-trajectory imperfections on the luminosity, and the capability of the IP feedback system to compensate for them. Effects investigated include the position jitter introduced by the damping ring extraction kicker, short-range and long-range wakefields, and ground motion. The feedback system was shown to be able to correct for beam-beam offsets of up to 200 nm and stabilise the collision overlap to the nanometre level, within a few bunch crossings.

Ramjiawan, R. L.↗
DOE OSTI2022

Elucidating the temperature and density dependence of silver chloride hydration numbers in high-temperature water vapor: A first-principles molecular simulation study

Hydration numbers of metal complexes in low-density aqueous solutions are required for developing geochemical models for ore-forming metals and for designing supercritical desalination processes. In this study, we investigate the temperature and density dependence of the hydration numbers of silver chloride at 623 K, 673 K, and 713 K and densities of 10–100 kg/m 3 . Experimental estimates of the hydration number in the literature for AgCl at these conditions are inconclusive and possibly contradictory as to the temperature and density dependence. First-principles molecular simulation presents an attractive alternative to experimental measurements. Specifically, recent work shows that machine-learning-accelerated nested Monte Carlo simulations provide reliable estimates for the hydration numbers of CuCl at 623 K from 10 to 100 kg/m 3 . Using the same technique, we find a monotonic temperature dependence, with the hydration number decreasing slightly with increasing temperature. In addition, the simulation-predicted hydration numbers steadily increase with increasing density. These temperature and density trends are in agreement with certain experimental data sets. Therefore, this work demonstrates how first-principles Monte Carlo simulations assist in resolving discrepancies between experimental data sets. Our simulation results also correctly predict that the hydration number, and thus also the solubility, of AgCl is lower than that of CuCl under the same conditions. Furthermore, the bond length and angle formed between the water complex and AgCl differ from those for CuCl, consistent with the lower solubility of AgCl.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

High-Fidelity Simulation Study of the Unsteady Flow Effects on High-Pressure Turbine Blade Performance

Abstract Unsteadiness, in the form of both broadband background disturbances and discrete coherent wakes, can have a strong effect on the performance of turbomachinery blades. The influence of the incoming flow has received much interest as it inevitably affects the blade boundary layers and develops as it passes through the machine. In the present work, we investigate the effect of unsteady flow on high-pressure turbines (HPTs), using high-fidelity datasets produced by wall resolved large-eddy simulation of an HPT stage. The effects of incident wakes from an upstream stator, compounded by the presence of freestream turbulence, on the downstream rotor are investigated. Based on analyzing cases with different turbulence intensities and length scales prescribed at the inlet, we show that changing the freestream turbulence characteristics has a direct effect on the unsteady behavior of the stator wakes. As a result, the performance of the rotor is also significantly affected. By detailing the influence of the wake–turbulence interaction, we aim to distinguish driving forces on rotor performance, be it changes in the incident wakes or direct influence from the freestream turbulence. Furthermore, the aerothermal behaviors of the rotor blades have been extensively investigated, showing that the blade boundary layers on the suction and pressure sides respond differently to external disturbances. The insights gained can provide designers with guidelines in understanding the unsteady flow effects of a given flow state, and how the unsteadiness present, either broadband or deterministic, will affect the performance of downstream blades.

Engineering↗
DOE OSTI2025

Processing behavior evolution of recycled polypropylene: An integrated experimental and Computer-Aided engineering simulation study

Polypropylene (PP) comprises 21% of global plastics production and 18% of plastics waste, yet less than 1% of solid-waste PP is recycled in the United States (U.S.), representing significant environmental and economic challenges. Mechanical recycling, the most prevalent recycling method, subject's materials to thermomechanical stresses, which typically degrade polymer properties, affecting the quality of polymer products. This study replicates the impact of mechanical recycling through multiple extrusion cycles to examine the effects on PP's processing behavior. Dynamic scanning calorimetry (DSC) measurements showed stable melting behavior across all processing conditions, while crystallization analysis exhibited consistent shifts in kinetic parameters. Rheological characterization demonstrated progressive viscosity reductions through successive cycles, particularly pronounced at elevated reprocessing temperatures. Here, the integration of this experimental data into injection molding simulations showed that recycled PP maintains viable processing characteristics. Our findings establish quantitative correlations between processing history and material behavior, enabling optimization of processing parameters directly rather than relying on trial-and-error approaches. While these results reflect idealized recycling conditions with minimal contamination, they provide a framework for understanding fundamental property evolution during mechanical recycling.

42 ENGINEERING↗