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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 1,783 records · Page 99
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Solvent oligomerization pathways facilitated by electrolyte additives during solid-electrolyte interphase formation

The solid–electrolyte interphase (SEI) layer formation is known to play an important role in determining the lifetime of lithium-ion batteries. A thin, stable SEI layer is linked to overall improved battery performance and longevity, however, the factors and mechanisms that lead to optimal SEI morphology and composition are not well understood. Inclusion of electrolyte additives (fluoroethylene carbonate, FEC; and vinylene carbonate, VC) is often necessary for improving SEI characteristics. To understand how these electrolyte additives impact SEI formation, we employed molecular dynamics (MD) and density functional theory (DFT) simulations to study the reaction networks and oligomerization pathways, respectively, for three systems containing ethylene carbonate (EC), a lithium ion, and FEC or VC. MD simulations suggest radical oligomerization pathways analogous to traditional oligomerization with nucleophilic alkoxide species via SN1 reaction mechanisms. Both S N 1 and S N 2 mechanisms were studied for all three systems using DFT. Oligomerization reactions were studied with both a standard alkoxide species and a ring-opened EC radical as the nucleophiles and EC, FEC, and VC as the electrophiles. For all cases, FEC and VC exhibited lower free energy barriers and more stable adducts when compared with EC. We conclude that one of the role of additives is to modify the oligomerization process of EC by introducing branching points (FEC) or termination points (VC).

25 ENERGY STORAGE↗
DOE OSTI2017

Experimental study and discrete element method simulation of Geldart Group A particles in a small-scale fluidized bed

Geldart Group A particles are of great importance in various chemical processes because of advantages such as ease of fluidization, large surface area, and many other unique properties. It is very challenging to model the fluidization behavior of such particles as widely reported in the literature. In this study, a pseudo-2D experimental column with a width of 5 cm, a height of 45 cm, and a depth of 0.32 cm was developed for detailed measurements of fluidized bed hydrodynamics of fine particles to facilitate the validation of computational fluid dynamic (CFD) modeling. The hydrodynamics of sieved FCC particles (Sauter mean diameter of 148 µm and density of 1300 kg/m3) and NETL-32D sorbents (Sauter mean diameter of 100 µm and density of 480 kg/m3) were investigated mainly through the visualization by a high-speed camera. Numerical simulations were then conducted by using NETL’s open source code MFIX-DEM. Both qualitative and quantitative information including bed expansion, bubble characteristics, and solid movement were compared between the numerical simulations and the experimental measurement. Furthermore, the cohesive van der Waals force was incorporated in the MFIX-DEM simulations and its influences on the flow hydrodynamics were studied.

42 ENGINEERING↗
DOE OSTI2018

Plasma Energization in Colliding Magnetic Flux Ropes

Magnetic flux ropes are commonly observed throughout the heliosphere, and recent studies suggest that interacting flux ropes are associated with some energetic particle events. In this work, we carry out 2D particle-in-cell (PIC) simulations to study the coalescence of two magnetic flux ropes (or magnetic islands), and the subsequent plasma energization processes. The simulations are initialized with two magnetic islands embedded in a reconnecting current sheet. The two islands collide and eventually merge into a single island. Particles are accelerated during this process as the magnetic energy is released and converted to the plasma energy, including bulk kinetic energy increase by the ideal electric field, and thermal energy increase by the fluid compression and the nonideal electric field. We find that contributions from these different energization mechanisms are all important and comparable with each other. Fluid shear and a nongyrotropic pressure tensor also contribute to the energy conversion process. For simulations with different box sizes ranging from $L_x$ ~ 25–100$d_i$ and ion-to-electron mass ratios $m_i /m_e$ = 25,100, and 400, we find that the general evolution is qualitatively the same for all runs, and the energization depends only weakly on either the system size or the mass ratio. The results may help us understand plasma energization in solar and heliospheric environments.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Analysis of Radiant Cooling System Configurations Integrated with Cooling Tower for Different Indian Climatic Zones

Radiant cooling system has proven to be a low energy consumption system for building cooling needs. This study describes the use of cooling tower in radiant cooling system to improve the overall system efficiency. A comprehensive simulation feasibility study of the application of cooling tower in radiant cooling system was performed for the fifteen cities in different climatic zones of India. It was found that in summer, the wet bulb temperature (WBT) of the different climatic zones except warm-humid is suitable for the integration of cooling tower with radiant cooling system. In these climates, cooling tower can provide on average 24 C to 27 C water In order to achieve the energy saving potential, three different configurations of radiant cooling system have been compared in terms of energy consumption. The different configurations of the radiant cooling system integrated with cooling tower are: (1) provide chilled water to the floor, wall and ceiling mounted tubular installation. (2) provide chilled water to the wall and ceiling mounted tabular installation. In this arrangement a separate chiller has also been used to provide chilled water at 16 C to the floor mounted tubular installation. (3) provide chilled water to the wall mounted tabular installation and a separate chiller is used to provide chilled water at 16 C to the floor and ceiling mounted tabular installation. A dedicated outdoor air system is also coupled for dehumidification and ventilation in all three configurations. A conventional all-air system was simulated as a baseline to compare these configurations for assessing the energy saving potential.

Mathur, Jyotirmay↗
DOE OSTI2015

DYNAMICAL HEATING INDUCED BY DWARF PLANETS ON COLD KUIPER BELT–LIKE DEBRIS DISKS

With the use of long-term numerical simulations, we study the evolution and orbital behavior of cometary nuclei in cold Kuiper belt–like debris disks under the gravitational influence of dwarf planets (DPs); we carry out these simulations with and without the presence of a Neptune-like giant planet. This exploratory study shows that in the absence of a giant planet, 10 DPs are enough to induce strong radial and vertical heating on the orbits of belt particles. On the other hand, the presence of a giant planet close to the debris disk, acts as a stability agent reducing the radial and vertical heating. With enough DPs, even in the presence of a Neptune-like giant planet some radial heating remains; this heating grows steadily, re-filling resonances otherwise empty of cometary nuclei. Specifically for the solar system, this secular process seems to be able to provide material that, through resonant chaotic diffusion, increase the rate of new comets spiraling into the inner planetary system, but only if more than the ∼10 known DP sized objects exist in the trans-Neptunian region.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

In silico pharmacogenetic approach: The natalizumab case study

Natalizumab is a humanized monoclonal antibody to α{sub 4}β{sub 1} integrin and is approved for the treatment of Multiple Sclerosis. In patients there is a great variation in drug response and there is much evidence that genetic contributors play an important role in defining an individual's susceptibility. Natalizumab binds to α{sub 4}-residues Gln-152, Lys-201, Lys256, and these seem to be essential for its activity. Studies on a range of species in disease model have showed a loss of reactivity when any one of those three residues were different to human. Based on these animal studies, we thought that the single nucleotide polymorphism in the ITGA4 human gene causing a lysine to arginine transversion at amino acid position 256 require further investigations in the context of individual drug susceptibility. So, the aim of our study was to investigate the association between this genetic polymorphism and the resistance to natalizumab. We had applied molecular dynamics simulation to study the possible conformational changes induced by Lys256Arg transversion on the overall structure of integrin and we have analyzed the binding affinities of natalizumab in the non-mutated and mutated structures through HINT score. We found that this SNP does not affect the VLA4-natalizumab interaction. Instead, the binding affinities are slightly higher in the mutated complex than in the wild-type. We reported one of the first work in which MD simulation was applied in the pharmacogenetic context, and this approach is rapid and cost effective, since a population survey is carried out only after the positive prediction of simulation. - Highlights: • Untraditional computational approach to discover drugs mechanisms of action (MOA) in pharmacogenetic • Molecular dynamics to predict protein-monoclonal antibody complexes for multiple sclerosis • Computational prediction of mutation behavior to determine or not a human population survey.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

From a reflectrometry code to a ‘standard’ EC code to investigate the impact of the edge density fluctuations on the EC waves propagation

Here, we employ and extend a 2D/3D code (FWR2D/FWR3D), originally developed for reflectrometer simulations, to study the impact of the edge density fluctuations on the electron cyclotron (EC) wave beam propagation. 2D and 3D simulations for DIII-D-like plasma are discussed with and without the presence of the edge density fluctuations in order to evaluate the impact on the EC wave beam broadening at the location of the EC resonance. Moreover, a comparison between the paraxial and the full-wave solution (which are both implemented in the code, making it very flexible) of the EC beam with and without edge density fluctuations is shown. The paraxial solution is numerically convenient and in very good agreement with the full-wave solution. A scan in the amplitude of edge density fluctuations is performed together with an average with 1000 different fluctuations realizations. For the case shown in this work, an ensemble larger than 100 independent edge density fluctuations shows to reasonably represent the impact of the fluctuations on the EC beam. Our simulations shown here demonstrate the importance of the edge density fluctuations to the EC propagation in agreement with previous work.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Magnetic Reconnection in Solar Flares [Slides]

Magnetic reconnection is the underlying mechanism in solar flares. Magnetic reconnection is an astrophysical process in an electrically conducting plasma where neighboring magnetic field lines running anti-parallel break and reconnection therefore exchanging the direction of their paths. The result of this process is the magnetic field energy converting to kinetic and thermal energy which is explosively released. The scale of a solar is extremely large compared to Earth so kinetic simulations are unable to portray an accurate model. In this project, we are using an astrophysical magnetohydrodynamic (MHD) simulation code known as Athena++ with the reconnection problem generator file created by Li et al. 2018. To further study this simulation, we began testing a heating/cooling term. The results of the original file will be compared with the modified file with an implemented heating/cooling term to better understand how solar flares function.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Quasi-brittle porous material: Simulated effect of stochastic air void structure on compressive strength

Highlights: • A simulation procedure to study the effect of porosity on the compressive strength of a quasi-brittle material is introduced • Based on the simulated results, the relationship between compressive strength and air void fraction (porosity) is presented. • A linear relationship was achieved between the cubic root of porosity and the simulated compressive strength. The effect of porosity comprised of spherical air voids on the compressive strength of quasi-brittle material was studied via simulations. The simulated porous structures were based on pore size distributions of two mortar samples measured by X-ray microtomography. While the simulation method set practical limits on the size of sample, the base of the statistics was established by simulating 128 small structures generated by sampling from pore structures of two mortars. By studying the application of the classical strength-porosity formulas to the simulated data, a new simple model was formed. A linear relationship was achieved between the cubic root of air void fraction (porosity) and the simulated compressive strength. The reasons for scattering of simulated strength around fitted trend remained unresolved in this study; no clear dependence on pore number or other distribution properties was observed. With the presented simulation approach, the dependence of compressive strength on porosity is achieved independently of disturbances that occur in experimental studies creating understanding of compressional behavior of low porosity materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Effect of Accurate Modeling of Converter Interfaced Generation (CIG) on a Practical Bulk Power System

With increased penetration of converter interfaced generation (CIG) in power systems, it becomes imperative to adequately model them in both steady-state and dynamic simulations. There are several modeling approaches and simulation platforms for CIG. In addition, it is noted that suitability of modeling approaches and models is also dependent on the system conditions. However, their suitability has yet to be systematically analyzed, and this becomes a challenge in the industry without a systemic method. To tackle these challenges, in this paper, we first develop a methodology for identifying the maximum penetration of aggregated rooftop sources that can be represented as negative loads in both the steady state and dynamic analysis. Then we verify the suitability of positive-sequence performance-based model and detailed electromagnetic transient (EMT) model for utility-scale PV plants under different fault conditions. Based on the results, we perform dynamic simulations on a large practical system with both positive-sequence transient stability(TS) and EMT-TS hybrid simulation. Our study shows that positive-sequence performance based PV plant model is more suitable for study cases with faults relatively far away from the point of connection, and that positive-sequence models and TS simulation approach can produce comparable results with reference to EMT-TS hybrid simulation for normally-cleared single-line-to-ground faults, but the inadequacy of positive-sequence based model and simulation approach becomes obvious for prolonged-tripping of unbalanced faults in proximity of the PV plants.

Huang, Qiuhua↗
DOE OSTI2013

Binding of Nucleoid-Associated Protein Fis to DNA Is Regulated by DNA Breathing Dynamics

Physicochemical properties of DNA, such as shape, affect protein-DNA recognition. However, the properties of DNA that are most relevant for predicting the binding sites of particular transcription factors (TFs) or classes of TFs have yet to be fully understood. Here, using a model that accurately captures the melting behavior and breathing dynamics (spontaneous local openings of the double helix) of double-stranded DNA, we simulated the dynamics of known binding sites of the TF and nucleoid-associated protein Fis in Escherichia coli. Our study involves simulations of breathing dynamics, analysis of large published in vitro and genomic datasets, and targeted experimental tests of our predictions. Our simulation results and available in vitro binding data indicate a strong correlation between DNA breathing dynamics and Fis binding. Indeed, we can define an average DNA breathing profile that is characteristic of Fis binding sites. This profile is significantly enriched among the identified in vivo E. coli Fis binding sites. To test our understanding of how Fis binding is influenced by DNA breathing dynamics, we designed base-pair substitutions, mismatch, and methylation modifications of DNA regions that are known to interact (or not interact) with Fis. The goal in each case was to make the local DNA breathing dynamics either closer to or farther from the breathing profile characteristic of a strong Fis binding site. For the modified DNA segments, we found that Fis-DNA binding, as assessed by gel-shift assay, changed in accordance with our expectations. We conclude that Fis binding is associated with DNA breathing dynamics, which in turn may be regulated by various nucleotide modifications.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2012

Temperature dependence of cation exchange in geothermal applications

Geothermal energy is heat energy stored by the earth, and is currently being explored as a renewable energy resource. To extract energy efficiently from a geothermal reservoir it must be hot, close to the surface, and have good permeability. If a reservoir is lacking any of these it can be enhanced by creating fractures in the rock. These fractures increase surface area available for heat transfer, and allow water to flow more efficiently increasing energy output. In this study we determine if the effectiveness of the enhancement can be determined by the chemical indicator lithium (Li). We preformed simulations to study the amount of Li that absorbs onto the rock at different temperatures. From this data we determined the absorption of Li onto the rock does not change significantly with change in temperature and therefore can be used to determine change in surface area after enhancement.

Earth Sciences↗
DOE OSTI2018

Advanced Integrated Technologies for Treatment and Reutilized of Impaired Water in Fossil Fuel-based Power Plant Systems (Final Report)

The water-energy nexus is an important issue in regards to U.S. energy security and its significance will increase in the future due to increasing populations, energy demand, and competition for available water. The subsurface storage of carbon dioxide (along with fossil energy resource extraction), could generate significant quantities of brine, which if effectively treated could be beneficially reutilized. This document reports results from U.S. Department of Energy Project DE-FE0026315 which evaluated the use of electrocoagulation (EC) and supercritical water (SCW) treatment as a means to generate a water product for beneficial reuse from brine. The use of a novel SCW treatment system was studied with simulated and field-derived brine fluids. In addition, selective removal of high-value brine components via EC was studied. Techno-economics for treatment of high dissolved solids content brine (180,000 ppm) is also reported.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2017

CEED-MS8:Initial Integration of CEED Software in ECP Applications

Key components of CEED software development involve fast finite element operator storage and evaluation, architecture optimizations, performant algorithms for all orders, global kernels for finite element operators, efficient use of the memory sub-system, optimal data locality and motion, enhanced scalability and parallelism, and fast tensor contractions. As ultimate goals of the project, CEED is exploring and identifying the best algorithms for the full range of discretizations and applying algorithmic and software development to support ECP applications’ needs. In this milestone we report on the initial integration of CEED software in the selected first-wave ECP/CEED apps and the continued exploration of other ECP applications as second-wave (milestone CEED-MS23) and third-wave (milestone CEED-MS35) ECP/CEED application candidates. An extensive evaluation of various approaches for GPU acceleration of the CEED computational motives is also a major focus of the report, both in the settings of CEED’s Nekbone and Laghos miniapps, as well as versions of CEED’s bake-off problems (introduced in milestone CEED-MS6). The first-wave ECP applications targeted for coupling with CEED software include the ExaSMR and MARBL applications. We also report on near-term collaboration with the seed-funded Urban Systems project, as well as engagements with ACME, ExaAM, GEOS and the Application Assessment and Proxy App projects. The ExaSMR project involves coupled thermal-hydraulics/neutronics, with the latter based on Monte Carlo methods and the former based on high-order discretizations of the Navier-Stokes and energy equations for accurate simulation of turbulent transport. The project requires fast and efficient turbulence simulation capabilities that will scale to exascale platforms. Work within CEED will ensure that all aspects of the Nek5000 workflow scale to the target problem space, which involves > 10 10 degrees of freedom in typical production runs. CEED’s goal is to provide implementations that perform with maximum attainable efficiency and deliver low turn-around times. A deliverable for this milestone is beta-release of the GPU-based variant of Nek5000. MARBL is targeting high-energy-density physics problems, including single fluid multi-material hydrodynamics and radiation/magnetic diffusion simulation, with applications in inertial confined fusion, pulsed power experiments, and equation of state/material strength analysis. The code uses high-order methods based arbitrary Lagrangian-Eulerian, direct Eulerian, and unstructured adaptive mesh refinement. A deliverable for this milestone is collaboration with MARBL for improved performance based on partially-assembled operators. The Urban exascale project is planning to couple real-time data with high performance simulations to study particulate transport in cities. Nek5000 will be used for large eddy and RANS (Reynolds-averaged Navier-Stokes) simulations of turbulent transport in these domains. Areas where the CEED team is aiding the Urban Canyon group include creating high-order meshes for urban geometries and developing boundary conditions appropriate for simulations close to real-life urban conditions. The software artifacts delivered as part of this milestone include GPU-enabled versions of the Nekbone and Laghos miniapps, which are provided through the CEED website, http://ceed.exascaleproject.org and the CEED GitHub organization, http://github.com/ceed. In addition to details and results from the above R&D efforts, in this document we are also reporting on other project-wide activities performed in Q4 of FY17, including: the CEED first annual meeting and participation of CEED researchers in a variety of outreach activities.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

General-relativistic Large-eddy Simulations of Binary Neutron Star Mergers

The flow inside remnants of binary neutron star (NS) mergers is expected to be turbulent, because of magnetohydrodynamics instability activated at scales too small to be resolved in simulations. To study the large-scale impact of these instabilities, we develop a new formalism, based on the large-eddy simulation technique, for the modeling of subgrid-scale turbulent transport in general relativity. We apply it, for the first time, to the simulation of the late-inspiral and merger of two NSs. We find that turbulence can significantly affect the structure and survival time of the merger remnant, as well as its gravitational-wave (GW) and neutrino emissions. The former will be relevant for GW observation of merging NSs. The latter will affect the composition of the outflow driven by the merger and might influence its nucleosynthetic yields. The accretion rate after black hole formation is also affected. Nevertheless, we find that, for the most likely values of the turbulence mixing efficiency, these effects are relatively small and the GW signal will be affected only weakly by the turbulence. Thus, our simulations provide a first validation of all existing post-merger GW models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Large-eddy simulations of the Northeastern US coastal marine boundary layer

In this study, large eddy simulations (LES) of offshore boundary layers near the Nantucket coast are performed using Nalu-Wind. The marine boundary layer conditions are chosen to match the predominantly unstable and neutral conditions measured by the Cape Wind platform. The appropriate domain, resolution, and boundary condition settings required for the LES are established through this work. Differences between stable and unstable cases are found in the wind speed profiles, averaged statistics, and wind spectra, and explained in terms of stratification effects.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Estimation of solar photovoltaic energy curtailment due to volt–watt control

The widespread deployment of autonomous inverter‐based solutions for mitigating voltage and frequency excursions caused by high‐penetration photovoltaic (PV) systems has drawn increased attention due to their potential impact on PV production. It is now important to quantify the amount of solar energy curtailed as a result of the activation of inverter‐based grid support functions (GSFs). This study proposes a methodology for estimating the impact of volt–watt on customer PV energy curtailment using smart meter voltage data. This method estimates maximum possible curtailment for a given volt–watt curve based on the customer smart meter voltage during the time period of interest. This study compares the proposed methodology with field measurements using irradiance and customer inverter data from Hawaii as well as with results from a previous simulation‐driven study on the impact of advanced inverter GSF activation on PV energy curtailment. Results show that the proposed method for estimating lost PV production caused by volt–watt control aligns reasonably well with field measurements and computer simulations for hundreds of customers. The proposed method could be used to estimate customer energy curtailment, which could inform future compensation mechanisms for utilities leveraging customer‐sited resources to mitigate high voltage and defer infrastructure upgrades.

Emmanuel, Michael↗
DOE OSTI2020

SENSITIVITY ANALYSIS OF FUEL PHYSICAL PROPERTY EFFECTS ON SPARK IGNITION ENGINE PERFORMANCE

Alternative fuels are of interest to automakers and regulators due to their potential to reduce net greenhouse gas emissions from transportation sources. Alternative fuels also have fuel properties which may enable advanced combustion modes with higher engine thermal efficiencies. There has been previous work to identify the relationship between various fuel properties and engine performance, but most of this work has been experiments or simulations where the change in properties was obtained through changing the fuel composition, making isolating the effects of individual fuel properties difficult. In this study, numerical simulations have been used to investigate the effects of individual fuel physical properties such as viscosity or heat of vaporization (HoV) on engine performance. Simulations have been performed of two different engine platforms, the first an optical, single-cylinder research engine and the second a multi-cylinder production engine. Both engines are direct-injection spark-ignition engines with pent-roof heads and are designed for automotive applications. Each engine was run at a different operating condition, one stable and one knock-limited. Different base fuels provided a variety of simulated conditions. Up to six different fuel properties were varied as part of Global Sensitivity Analyses performed for each of the engines with multiple performance targets including thermal efficiency, combustion efficiency and combustion phasing. Results show trends that are largely consistent with previous experimental findings using multiple fuels. The engine thermal efficiency was primarily sensitive to the fuel's HoV, with other fuel physical properties having smaller effects. For optical engine results, the magnitude of the effect was greater in this study than expected based on previous experimental results were many fuel physical and chemical properties were varied simultaneously. However, for the multi-cylinder production engine, the relationship between thermal efficiency and HoV was slightly smaller.

engine simulation↗