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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 1,387 records · Page 77
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Transformational Nano-confined Ionic Liquid Membrane for Greater than or Equal to 97 Percent Carbon Dioxide Capture from Natural Gas Combined Cycle Flue Gas

A transformational process based on nano-confined ionic liquid (NCIL) membranes was developed for capturing ≥97% CO 2 from natural gas combined cycle (NCCC) flue gas. The NCIL membranes were prepared by loading amino acid ionic liquid into a framework composed of single-walled carbon nanotube mesh filled with graphene oxide quantum dots. The membranes exhibited CO 2 permeance as high as 2,000 GPU with a CO 2 /N2 selectivity of 2,300 for a typical NGCC flue gas composition. When H 2 O vapor sweep was applied in the permeate side, 96.6% CO2 dry-basis purity and 97.6% CO 2 capture rate were achieved for a simulated NGCC flue gas with single stage. In the process design, a highly H 2 O-selective membrane would be needed to recover majority of the H 2 O vapor, and the recovered H 2 O vapor could be recycled to the permeate side of the NCIL membrane. Sulfonated poly(ether ether ketone) membranes were successfully developed for this purpose. These membranes exhibited H 2 O permeance great than 11,000 GPU and H 2 O/CO 2 selectivity greater than 1,000 at 70ºC for a feed mixture consisting of 14.5 vol% H2O and balanced CO 2 . A standalone membrane model using MATLAB platform was developed for process simulation. The model was validated with experimental data. Techno-economic analysis based on the testing data collected during the current program suggests this transformational membrane process can achieve 97% CO 2 capture efficiency with a cost of $47.8/tonne of CO 2 , which is a 21% reduction versus DOE’s reference case B31B.97.

03 NATURAL GAS↗
DOE OSTI2013

Separate effects identification via casting process modeling for experimental measurement of U–Pu–Zr alloys

Computational simulations of gravity casting processes for metallic U–Pu–Zr nuclear fuel rods have been performed using a design-of-experiments technique to determine the fluid flow, liquid heat transfer, and solid heat transfer parameters which most strongly influence the process solidification speed and fuel rod porosity. The results are used to make recommendations for the best investment of experimental time and effort to measure process parameters.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2022

Simulation of dilatancy-controlled gas migration processes in saturated bentonite using a coupled multiphase flow and elastoplastic H 2 M model

Dilatancy-controlled gas flow in preferential pathways plays a key role in the safety analysis of radioactive waste repositories. This is particularly the case for bentonite, an often-preferred barrier material. Gas flow in preferential pathways is characterized by localization and spontaneous behavior, which is challenging to simulate in numerical models due to strong hydro-mechanical coupling. To analyze a laboratory experiment in the framework of the DECOVALEX-2023 project, this study introduced a new approach of combining continuous modelling methods with spatial material properties derived from material heterogeneities and experimental observations. The proposed model utilized hydro-mechanical spatial distributions, namely Young's modulus and gas entry pressure, and elastoplasticity combined with a linear swelling model. A conceptual strain-dependent permeability approach simulated dilatancy-controlled gas flow based on hydro-mechanical coupling. To test the effectiveness of the presented approach, a gas injection test in a compacted, saturated bentonite sample was simulated using the open-source code OpenGeoSys 5.8 and compared with experimental observations. The presented methodology is capable of simulating localized gas flow in preferential pathways. The spatial distributions of Young's modulus and gas entry pressure affect the swelling pressure, relative permeability and, in combination with the strain-dependent permeability model, also the intrinsic permeability.

42 ENGINEERING↗
DOE OSTI2015

Rising methane emissions from northern wetlands associated with sea ice decline

Abstract The Arctic is rapidly transitioning toward a seasonal sea ice‐free state, perhaps one of the most apparent examples of climate change in the world. This dramatic change has numerous consequences, including a large increase in air temperatures, which in turn may affect terrestrial methane emissions. Nonetheless, terrestrial and marine environments are seldom jointly analyzed. By comparing satellite observations of Arctic sea ice concentrations to methane emissions simulated by three process‐based biogeochemical models, this study shows that rising wetland methane emissions are associated with sea ice retreat. Our analyses indicate that simulated high‐latitude emissions for 2005–2010 were, on average, 1.7 Tg CH 4 yr −1 higher compared to 1981–1990 due to a sea ice‐induced, autumn‐focused, warming. Since these results suggest a continued rise in methane emissions with future sea ice decline, observation programs need to include measurements during the autumn to further investigate the impact of this spatial connection on terrestrial methane emissions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

Nuclear Metal Fuel Casting Modeling Annual Report 2013

Actinide burning fuels in fast reactor applications have been a traditional approach. Recently, the use of metallic fuels in light-water reactors (LWR) applications has also been suggested. Although there has been some experience with the casting of cylindrical metallic binary or ternary fuels in the past, renewed attention to the casting of metallic fuels arises due to the fact that not only do we need to cast traditional constituents such as Pu, Zr, and U, but also add more difficult actinides such as Am and Np. Casting metallic fuel rods shows great promise, but fuel and transuranic losses must be minimized. Issues critical to the manufacture of transuranic containing fuels include fuel holdup in crucibles and molds, fuel loss into dross from crucible and mold wash coatings, generation of contaminated wastes such as mold pieces, and loss of volatile constituents from the crucible during heating and casting. This final issue potentially constrains the caster to a positive pressure design because Am has a high partial pressure allowing it to volatize from the liquid metal under vacuum. There have been several primary studies investigating the actinide volatilization issue in order to improve the caster design. As part of these efforts, a bench scale casting apparatus has been designed. Fuel manufacturing process modeling and simulation is a cost-effective way to explore some of the above-mentioned issues for the development of new manufacturing processes yielding minimum loss.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Constitutive Modeling for Predicting High-Temperature Flow Behavior in Aluminum 5083+10 Wt Pct SiC{sub p} Composite

A constitutive model capable of predicting material flow behavior with high precision is essential for optimizing secondary processing parameters through simulation techniques. In this study, the hot deformation behavior of aluminum 5083+10 wt pct SiC particulate composite was predicted using constitutive equations based on the modified Johnson–Cook (JC), modified Zerilli–Armstrong (ZA), and strain-compensated Arrhenius models. The models were established on the basis of the true stress–strain values obtained from an isothermal hot compression test conducted on the INSTRON 8801 universal tensile testing machine under a temperature range of 473 K to 773 K and strain rate of 0.01 to 10 s{sup −1}. The prediction ability of the modified models was compared by calculating the correlation coefficient (R), average absolute relative error, and relative error. All the models could precisely predict the hot flow behavior of the composite. The modified ZA model had the highest accuracy. The JC model required the least number of material constants and had the lowest calculation time, followed by the modified ZA and strain-compensated Arrhenius models.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Nitrogen expander cycles for large capacity liquefaction of natural gas

Thermodynamic study is performed on nitrogen expander cycles for large capacity liquefaction of natural gas. In order to substantially increase the capacity, a Brayton refrigeration cycle with nitrogen expander was recently added to the cold end of the reputable propane pre-cooled mixed-refrigerant (C3-MR) process. Similar modifications with a nitrogen expander cycle are extensively investigated on a variety of cycle configurations. The existing and modified cycles are simulated with commercial process software (Aspen HYSYS) based on selected specifications. The results are compared in terms of thermodynamic efficiency, liquefaction capacity, and estimated size of heat exchangers. The combination of C3-MR with partial regeneration and pre-cooling of nitrogen expander cycle is recommended to have a great potential for high efficiency and large capacity.

42 ENGINEERING↗
DOE OSTI2016

Case studies on design, simulation and visualization of control and measurement applications using REX control system

REX Control System is a professional advanced tool for design and implementation of complex control systems that belongs to softPLC category. It covers the entire process starting from simulation of functionality of the application before deployment, through implementation on real-time target, towards analysis, diagnostics and visualization. Basically it consists of two parts: the development tools and the runtime system. It is also compatible with Simulink environment, and the way of implementation of control algorithm is very similar. The control scheme is finally compiled (using RexDraw utility) and uploaded into a chosen real-time target (using RexView utility). There is a wide variety of hardware platforms and real-time operating systems supported by REX Control System such as for example Windows Embedded, Linux, Linux/Xenomai deployed on SBC, IPC, PAC, Raspberry Pi and others with many I/O interfaces. It is modern system designed both for measurement and control applications, offering a lot of additional functions concerning data archiving, visualization based on HTML5, and communication standards. The paper will sum up possibilities of its use in educational process, focused on control of case studies of physical models with classical and advanced control algorithms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Atomistic Mechanism Underlying the Si ( 111 ) - ( 7 × 7 ) Surface Reconstruction Revealed by Artificial Neural-Network Potential

The 7×7 reconstruction of the Si(111) surface represents arguably the most fascinating surface reconstruction so far observed in nature. Yet, the atomistic mechanism underpinning its formation remains unclear after it was discovered sixty years ago. Experimentally, it is observed post priori so that analysis of its formation mechanism can only be carried out in analogy with archaeology. Theoretically, density-functional theory (DFT) correctly predicts the Si(111)-(7×7) ground state but is impractical to simulate its formation process; while empirical potentials failed to produce it as the ground state. Developing an artificial neural-network potential of DFT quality, we carried out accurate large-scale simulations to unravel the formation of the Si(111)-(7×7) surface. We reveal a possible step-mediated atom-pop rate-limiting process that triggers massive nonconserved atomic rearrangements, most remarkably, a critical process of collective vacancy diffusion that mediates a sequence of selective dimer, corner-hole, stacking-fault, and dimer-line pattern formation, to fulfill the 7×7 reconstruction. Our findings may not only solve the long-standing mystery of this famous surface reconstruction but they also illustrate the power of machine learning in studying complex structures.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Effect of Power Plant Capacity on the CAPEX, OPEX, and LCOC of the CO2 Capture Process in Pre-Combustion Applications - Abstract

Aspen Plus v8.8 was used to simulate the pre-combustion CO2 capture process from a typical fuel gas stream at different power plant capacities ranging from 54.3 to 543 MW. Polyethylene glycol polydimethyl siloxane (PEGPDMS-1) was used as a physical solvent to capture CO2 in a countercurrent packed-bed absorber containing a structured packing (Mellapak 250Y). The process pressure was 51.4 bar and the solvent temperature was varied from 10 to 40 <sup>o</sup>C. The internal diameter of the absorber ranged from 1.9 to 7 m and the packing height from 13.9 to 45.5 m. The physico-chemical properties were obtained and modeled using the Perturbed Chain-Statistical Associating Fluid Theory (PC-SAFT) Equation-of-State (EOS).<p> Four process constraints were imposed in Aspen Plus: (1) no flooding in the absorber, (2) the absorber height to diameter ratio (H/D) is greater than or equal 6, (3) at least 90 mol% of the CO2 capture from the fuel gas stream, and (4) the CO2 stream destined to sequestration sites should contain less than 600 ppm water concentration and less than or equal 0.5 mol% of fuel gases (H2, CO, CH4). The plant lifetime was assumed to be 30 years with an annual discount rate of 10% and an annual maintenance cost of 4% of the total capital expenses.</p><p> Seven power plants with different capacities were used and for each plant, the corresponding CO2 capture process was simulated. The absorber flooding was checked using the generalized pressure drop correlation (GPDC) by Leva [1] and the capital expenditure (CAPEX), operating expenditure (OPEX), and levelized costs per ton of CO2 captured (LCOC) were calculated [2-5]. Normalized by the largest power plant capacity (543 MW) used in the simulation, the results indicated that the capital and operating expenditures increased, however, the LCOC decreased with increasing plant capacity. This behavior was due to the increased annual tonnage of the CO2 captured with plant capacity as shown in Figure 1. The calculated CAPEX, OPEX, LCOC and the tonnage of CO2 captured for the 543 MW power plant were about 52 MM$, 22 MM$/year, 7.46 $/ton and 4 MM ton/year.</p>

Ashkanani, Husain↗
DOE OSTI2018

Water Film Structure during Rupture as Revealed by MDS Image Analysis

The structure of thin water films during the rupture process was investigated by a new approach, which combines molecular dynamics simulation (MDS) with image processing analysis. The analysis procedure was developed to convert MDS trajectories to readable 3D images. The water films were studied at different thicknesses by MDS to determine the critical thickness at which the film ruptures. The potential energy of each specific film thickness during the simulation time was analyzed, and the results showed that the potential energy of stable films remained unchanged while the potential energy kept decreasing for films which ruptured during the simulation time. By applying the new procedure, the molecular porosity, which is defined as the void fraction between the volume of molecular pores in the water film and the total volume of the water film, was calculated. The results of molecular porosity for different film thicknesses during the simulation time suggested a critical molecular porosity as 49%. In other words, stable films have a molecular porosity of less than 49%. If a water film has a molecular porosity greater than 49%, rupture occurs during the simulation. This research was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences.

molecular dynamics simulation, film stability, ima↗
DOE OSTI2016

Self-generated concentration and modulus gradient coating design to protect Si nano-wire electrodes during lithiation

Surface coatings as artificial solid electrolyte interphases have been actively pursued as an effective way to improve the cycle efficiency of nanostructured Si electrodes for high energy density lithium ion batteries, where the mechanical stability of the surface coatings on Si is as critical as Si itself. However, the chemical composition and mechanical property change of coating materials during the lithiation and delithiation process imposed a grand challenge to design coating/Si nanostructure as an integrated electrode system. In our work, we first developed reactive force field (ReaxFF) parameters for Li–Si–Al–O materials to simulate the lithiation process of Si-core/Al 2 O 3 -shell and Si-core/SiO 2 -shell nanostructures. With reactive dynamics simulations, we were able to simultaneously track and correlate the lithiation rate, compositional change, mechanical property evolution, stress distributions, and fracture. A new mechanics model based on these varying properties was developed to determine how to stabilize the coating with a critical size ratio. Furthermore, we discovered that the self-accelerating Li diffusion in Al 2 O 3 coating forms a well-defined Li concentration gradient, leading to an elastic modulus gradient, which effectively avoids local stress concentration and mitigates crack propagation. Finally, based on these results, we propose a modulus gradient coating, softer outside, harder inside, as the most efficient coating to protect the Si electrode surface and improve its current efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Design, performance, and cost savings of using GF-PC additively manufactured tooling for stamping of HSS 590 sheet metal

Conventional sheet metal forming tooling in the automotive industry is made up of hardened steel and used for mass-production. Prototype tooling made of metal is durable, but it is only used for a small number of parts despite its high cost, contributing heavily to the vehicle development cost. Additive Manufacturing (AM) offers a low-cost alternative for fabricating tooling suitable for low-volume production. Here, this study investigates the feasibility of using AM polymer composite tooling for the stamping of 1.5mm thickness HSS 590 steel sheets through a two-pronged approach – experimental and numerical analysis. Sheet metal stamping experiments were conducted with glass fiber reinforced polycarbonate (GF-PC) AM polymer tooling and their performance was evaluated based on various metrics such as tool deformation and part accuracy. Finite element simulations of the stamping process were performed, which accurately captured the tool deformations seen in experiments with the use of anisotropic material models. The effective use of simulations in optimizing process parameters to achieve the desired final part geometry is also demonstrated. The GF-PC AM polymer composite tooling was found to be well suited for low volume production applications with potential cost savings.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Identification of an advanced constitutive model of Magnesium alloy AZ31B

The main aim of this paper is to study the flow behavior of the AZ31B magnesium alloy by means of tensile tests performed in extended ranges of temperature and strain rates. The flow stress-strain curves analyzed by power law type constitutive equation can only fit well with experimental curves at the work-hardening stage. A new mathematical model is studied to describe the softening behavior of material based on tensile experiments. The relative parameters are obtained by fitting the equation with the experimental data. The genetic algorithm has been used to obtain the global optimal fitting parameters. The comparison between the fitted and experimental data proves the effectiveness of the model. The results indicate that this model leads to a better simulation of the flow stress during the softening stage than that of the power law equation. Based on this model, the deep drawing process has been simulated with the commercial finite element code FORGE registered. The punch load and thickness distribution of AZ31 sheet have been studied. The study of the results is helpful to the application of the stamping technology for the magnesium alloy sheet.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Comparison of Generation of Higher-Order Neutron Scattering Cross Sections

The generation of high-order neutron scattering cross sections consistent with high-fidelity simulations remains an area of active research. Popular options include generating cross sections from continuous energy Monte Carlo calculations or generating cross sections from a deterministic neutron transport calculation with high-fidelity tabulated cross sections. Both options present challenges. Monte Carlo simulations can naturally process continuous energy cross section data and allow for the general description of anisotropic neutron scattering given a scattering law. However, Monte Carlo simulations are inherently related to particle weighting and it has been suggested that this may be unacceptable for generating high-order neutron scattering cross sections. Deterministic neutron transport calculations can easily calculate high-order moments of the flux to appropriately calculate higher-order neutron scattering cross sections but are generally limited by discretization of space, energy, and angle. In this work, the trade-offs between generation of high-order neutron scattering cross sections via Monte Carlo and deterministic neutron transport methods are investigated. The methods implemented in the Monte Carlo computer program Serpent and the deterministic fast reactor neutron cross section generator MC2-3 are compared. Cross sections resulting from these methods are used in Rattlesnake, a deterministic neutron transport code developed by Idaho National Laboratory (INL), and results are compared to a reference continuous energy Monte Carlo calculation. Whereas previous work investigating the effects of anisotropic neutron scattering has focused on light water reactor (LWR) simulations, this work focuses on high-order neutron scattering cross sections as they relate to fast reactor simulations. To investigate the consequences of the Serpent and MC2-3 methodologies, a test problem is developed. The test problem is a one-dimensional geometry with fast reactor materials designed to demonstrate deep penetration and exacerbate the effects of high-order neutron scattering. Based on the results of the deep penetration test problem, it is concluded that P3 neutron scattering cross sections are sufficient to describe anisotropic scattering in fast reactor materials. Any neutron scattering of order higher than P3 offers negligible change in the eigenvalue of the test problem. Additionally, it is determined that the methodology as implemented in Serpent is applicable for generating high-order neutron scattering cross sections through at least P3 in fast reactor materials.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2013

Stretching the limits of forming processes by robust optimization: A demonstrator

Robust design of forming processes using numerical simulations is gaining attention throughout the industry. In this work, it is demonstrated how robust optimization can assist in further stretching the limits of metal forming processes. A deterministic and a robust optimization study are performed, considering a stretch-drawing process of a hemispherical cup product. For the robust optimization study, both the effect of material and process scatter are taken into account. For quantifying the material scatter, samples of 41 coils of a drawing quality forming steel have been collected. The stochastic material behavior is obtained by a hybrid approach, combining mechanical testing and texture analysis, and efficiently implemented in a metamodel based optimization strategy. The deterministic and robust optimization results are subsequently presented and compared, demonstrating an increased process robustness and decreased number of product rejects by application of the robust optimization approach.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Plasma chemistry study of PLAD processes

Plasma doping (PLAD) shows very different impurity profiles compared to the conventional beam-line-based ion implantations due to its non-mass separation property and plasma environment. There is no simulation for PLAD process so far due to a lack of a dopant profile model. Several factors determine impurity profiles of PLAD process. The most significant factors are: plasma chemistry and deposition/etching characteristics of multi-ion species plasmas. In this paper, we present plasma chemistry and deposition/etching characteristics of PLAD processes versus co-gas dilutions. Four dopant plasmas including B{sub 2}H{sub 6}, BF{sub 3}, AsH{sub 3}, and PH{sub 3}, and two non-dopant plasmas including CH{sub 4} and GeH{sub 4} are studied and demonstrated.

36 MATERIALS SCIENCE↗