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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Investigation of Rare Earth Elements Mobility Using Molecular Dynamics

Rare Earth Elements (REE) are critical many applications such as electronics, permanent magnets, agricultural etc. Effective separation of REEs is a challenge due to their similarities in chemical and physical properties. Current separation processes are costly and environmentally detrimental. Therefore, research on REEs mobility in water-based solvents is necessary to design effective separation processes. In this research, the key kinetic and thermodynamic parameters, including diffusion coefficient and hydration shell are determined under the influence of external electric field. The diffusion coefficient of metal ions increases due to electric field in pure water.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2022

Investigation of Rare Earth Elements Mobility Using Molecular Dynamics

Rare Earth Elements (REE) are critical many applications such as electronics, permanent magnets, agricultural etc. Effective separation of REEs is a challenge due to their similarities in chemical and physical properties. Current separation processes are costly and environmentally detrimental. Therefore, research on REEs mobility in water-based solvents is necessary to design effective separation processes. In this research, the key kinetic and thermodynamic parameters, including diffusion coefficient and hydration shell are determined under the influence of external electric field. The diffusion coefficient of metal ions increases due to electric field in pure water.

99 GENERAL AND MISCELLANEOUS↗
NASA NTRS1984

Space shuttle experiments on Al-In liquid phase miscibility gap (LPMG) alloys

Massive phase separation observed at low-g was studied during the phase separation process while cooling through the miscibility gap under a controlled thermal gradient was investigated. The molten drops which form during the phase separation process appear to move in a direction opposite to that predicted by the theory of thermocapillary droplet motion. A second experiment utilized a plunger arrangement designed to eliminate the surface tension driven convection currents originating at a free surface. This experiment suggests that the free surface does contribute to the coalescence process but that there are other mechanisms which are more important.

Gelles, S. H.↗
DOE OSTI2015

Membrane separation of ionic liquid solutions

A membrane separation process using a highly fluorinated polymer membrane that selectively permeates water of an aqueous ionic liquid solution to provide dry ionic liquid. Preferably the polymer is a polymer that includes polymerized perfluoro-2,2-dimethyl-1,3-dioxole (PDD). The process is also capable of removing small molecular compounds such as organic solvents that can be present in the solution. This membrane separation process is suitable for drying the aqueous ionic liquid byproduct from precipitating solutions of biomass dissolved in ionic liquid, and is thus instrumental to providing usable lignocellulosic products for energy consumption and other industrial uses in an environmentally benign manner.

09 BIOMASS FUELS↗
DOE OSTI2017

Design of a Fission 99 Mo Recovery Process and Implications toward Mo Adsorption Mechanism on Titania and Alumina Sorbents

Molybdenum-99 is a parent of the most widely used medical isotope technetium-99m. Proliferation concerns have prompted development of alternative Mo production methods utilizing low enriched uranium. Alumina and titania sorbents were evaluated for separation of Mo from concentrated uranyl nitrate solutions. System, mass transfer, and isotherm parameters were determined to enable design of Mo separation processes under a wide range of conditions. A model-based approach was utilized to design representative commercial-scale column processes. The designs and parameters were verified with bench-scale experiments. The results are essential for design of Mo separation processes from irradiated uranium solutions, selection of support material and process optimization. Mo uptake studies show that adsorption decreases with increasing concentration of uranyl nitrate; howeveL, examination of Mo adsorption as a function of nitrate ion concentration shows no dependency, indicating that uranium competes with Mo for adsorption sites. These results are consistent with reports indicating that Mo forms inner-sphere complexes with titania and alumina surface groups.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2011

Electronic Structure and Dynamics at Organic Donor/Acceptor Interfaces

We present our understanding of the electronic energy landscape and dynamics of charge separation at organic donor/acceptor interfaces. The organic/organic interface serves as a valuable point of reference and plays an important role in emerging electronic and optoelectronic applications, particularly organic photovoltaics (OPVs). The key issue on electronic structure at organic donor/acceptor interfaces is the difference in the lowest unoccupied molecular orbitals or that in the highest occupied molecular orbitals. This difference represents an energy gain needed to overcome the exciton binding energy in a charge-separation process in OPV. A sufficiently large energy gain favors the formation of charge transfer (CT) states that are energetically close to the charge-separation state. At an organic donor/acceptor interface in an OPV device, these high-energy CT states, also called hot CT excitons, are necessary intermediates in a successful charge-separation process.

14 SOLAR ENERGY↗
NASA NTRS2001

Stage Separation Performance Analysis Project

Stage separation process is an important phenomenon in multi-stage launch vehicle operation. The transient flowfield coupled with the multi-body systems is a challenging problem in design analysis. The thermodynamics environment with burning propellants during the upper-stage engine start in the separation processes adds to the complexity of the-entire system. Understanding the underlying flow physics and vehicle dynamics during stage separation is required in designing a multi-stage launch vehicle with good flight performance. A computational fluid dynamics model with the capability to coupling transient multi-body dynamics systems will be a useful tool for simulating the effects of transient flowfield, plume/jet heating and vehicle dynamics. A computational model using generalize mesh system will be used as the basis of this development. The multi-body dynamics system will be solved, by integrating a system of six-degree-of-freedom equations of motion with high accuracy. Multi-body mesh system and their interactions will be modeled using parallel computing algorithms. Adaptive mesh refinement method will also be employed to enhance solution accuracy in the transient process.

Chen, Yen-Sen↗
DOE OSTI2021

Unraveling the Ion Adsorption Kinetics in Microporous Carbon Electrodes: A Multiscale Quantum-Continuum Simulation and Experimental Approach

With the understanding that sorption in porous carbon electrodes is crucial to many environmental and energy technologies, such as capacitive deionization (CDI), supercapacitor energy storage, and activated carbon filters. In each of these examples, a practical model that can describe ion electrosorption kinetics is highly desirable for accelerating material design. Here, we proposed a multiscale model to study the ion electrosorption kinetics in porous carbon electrodes by combining quantum mechanical simulations with continuum approaches. Our model integrates the Butler-Volmer (BV) equation for sorption kinetics and a continuously stirred tank reactor (CSTR) formulation with atomistic calculations of ion hydration and ion-pore interactions based on density functional theory (DFT). We validated our model experimentally by using ion mixtures in a flow-through electrode CDI device and developed an in-line UV absorption system to provide unprecedented resolution of individual ions in the separation process. We showed that the multiscale model captures unexpected experimental phenomena that cannot be explained by the traditional ion electrosorption theory. The proposed multiscale framework provides a viable approach for modeling separation processes in systems where pore sizes and ion hydration effects strongly influence the sorption kinetics, which can be leveraged to explore possible strategies for improving carbon-based and, more broadly, pore-based technologies

36 MATERIALS SCIENCE↗
DOE OSTI2023

Simulation of Mechanical Fractionation of Chopped Whole-Plant Corn (WPC) Using Discrete Element Method (DEM)

Fractionating whole-plant corn (WPC) in a single-pass harvesting system requires studies on the WPC-to-equipment interaction for improved property control, as well as mechanical and air-driven separation processes compared to the traditional multi-pass grain and stover harvesting system. The discrete element method (DEM) technique has the potential to simulate WPC mechanical fractionation and support simulation-based design of WPC separation processes. In this study, methods to develop DEM particle models of WPC (kernel, cob, stalk, and husk) and their material properties for simulating mass fractionation using the ASABE standard mechanical shaker were proposed. Measurement was done on the axial dimensions (major, intermediate, and minor) and mass of each WPC type (mean sample size is 56), sampled from single-pass harvesting. Applying gaussian multivariate regression and bootstrapping re-sampling techniques, a DEM particle approximate to each WPC was developed. Sensitivity analysis of the DEM Young‘s modulus, Poisson‘s ratio, and interaction parameters of coefficient of restitution, coefficient of rolling friction, and coefficient of static friction on mass fraction was performed after 156 ASABE sieve-shaking DEM simulation runs, generated using Latin Hypercube Design (LHD) design of experiment (DOE) from 19 DEM material parameters. DEM simulation using Hertz-Mindlin with flexible bond contact laws and DOE optimized material properties successfully reproduced the mass fractions retained in ASABE sieves at 9.8% mean relative error and a coefficient of determination of R2 = 0.87. Here, the DEM methodology developed for mechanical WPC mass fractionation could be deployed to perform virtual design of feedstock handling equipment and performance analysis of mechanical fraction systems.

09 BIOMASS FUELS↗
DOE OSTI2013

Fourier Transform Infrared Spectroscopy and Multivariate Analysis for Online Monitoring of Dibutyl Phosphate Degradation Product in Tributyl Phosphate/n-Dodecane/Nitric Acid Solvent

In liquid–liquid extraction separation processes, accumulation of organic solvent degradation products is detrimental to the process robustness, and frequent solvent analysis is warranted. Our research explores the feasibility of online monitoring of the organic solvents relevant to used nuclear fuel reprocessing. This paper describes the first phase of developing a system for monitoring the tributyl phosphate (TBP)/n-dodecane solvent commonly used to separate used nuclear fuel. In this investigation, the effect of extraction of nitric acid from aqueous solutions of variable concentrations on the quantification of TBP and its major degradation product dibutylphosphoric acid (HDBP) was assessed. Fourier transform infrared (FTIR) spectroscopy was used to discriminate between HDBP and TBP in the nitric acid-containing TBP/n-dodecane solvent. Multivariate analysis of the spectral data facilitated the development of regression models for HDBP and TBP quantification in real time, enabling online implementation of the monitoring system. The predictive regression models were validated using TBP/n-dodecane solvent samples subjected to high-dose external ?-irradiation. The predictive models were translated to flow conditions using a hollow fiber FTIR probe installed in a centrifugal contactor extraction apparatus, demonstrating the applicability of the FTIR technique coupled with multivariate analysis for the online monitoring of the organic solvent degradation products.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2023

Redox‐Functionalized Semiconductor Interfaces for Photoelectrochemical Separations

Redox-mediated electrosorption is a promising platform for selective electrochemical (EC) separations, due to its molecular selectivity, high uptake, and tunability for target ions. However, the electrical energy required is mainly generated by non-renewable energy sources, which limits its sustainability and overall impact to decarbonization. Here, a redox-mediated photoelectrochemical (PEC) separation process using polyvinyl ferrocene functionalized TiO 2 nanorod electrodes is proposed, which integrates direct solar energy as a driver for the selective electrosorption. The photoelectrochemically-driven oxidation and reduction with both homogeneous and heterogeneous ferrocene-systems is investigated to establish the underlying mechanism. The PEC system can separate heavy metal oxyanions at lower voltages or even without electrical energy. At 0.3 V versus SCE, a 124 mg g −1 uptake for Mo is achieved, which is comparable to the performance of EC cells at 0.75 V versus SCE. Thus, PEC systems not only can generate energy for spontaneous redox-separations, but also can reduce electrical energy consumption by 51.4% compared to EC cells for separation processes when coupled with an external electrical energy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Circularly Polarized Light-Induced Microwave Conductivity Measurement: Rapid Screening Technique of Electronic Conductivity in Chiral Molecular Materials

Here, we developed circularly polarized light-time-resolved microwave conductivity (CPL-TRMC) for investigation of the CPL-dependent photoinduced charge carrier dynamics in chiral materials with chiroptical properties. Chiral R- or S-perylenediimide (PDI) molecular thin films were paired with handedness-sorted (6,5) and (11,-5) single-walled carbon nanotube (SWCNT) films to compose a donor (D)-acceptor (A) system for the spin-dependent charge separation process, and the D-A system was examined through linear and circular polarization-dependent steady-state and time-resolved measurements. The R-PDI-(6,5) film exhibited strong enhancement in circular dichroism (CD) and revealed a reversed transient conductivity signal, relative to the polarity of CD in CPL-TRMC measurement upon excitation of the E 11 state, which is interpreted as arising from a spin-dependent initial charge separation process. Through linear polarization-dependent flash photolysis TRMC and circular polarization-resolved femtosecond transient absorption, we could deduce that sub-picosecond intertubular charge separation upon E 11 excitation in SWCNT was responsible for the spin-dependent photoconductivity transients observed in CPL-TRMC measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

A TIME-DEPENDENT MODEL FOR MAGNETIC RECONNECTION IN THE PRESENCE OF A SEPARATOR

We present a model for separator reconnection due to an isolated reconnection process. Separator reconnection is a process which occurs in the neighborhood of a distinguished field line (the separator) connecting two null points of a magnetic field. It is, for example, important for the dynamics of magnetic flux at the dayside magnetopause and in the solar corona. We find that, above a certain threshold, such a reconnection process generates new separators, which leads to a complex system of magnetic flux tubes connecting regions of previously separated flux. Our findings are consistent with the findings of large numbers of separators in numerical simulations. We discuss how to measure and interpret the reconnection rate in a configuration with multiple separators.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

Visualizing interfacial charge transfer in Ru-dye sensitized TiO{sub 2} nanoparticles using x-ray transient absorption spectroscopy.

A molecular level understanding of the structural reorganization accompanying interfacial electron transfer is important for rational design of solar cells. Here we have applied XTA (X-ray transient absorption) spectroscopy to study transient structures in a heterogeneous interfacial system mimicking the charge separation process in dye-sensitized solar cell (DSSC) with Ru(dcbpy){sub 2}(NCS){sub 2} (RuN3) dye adsorbed to TiO{sub 2} nanoparticle surfaces. The results show that the average Ru-NCS bond length reduces by 0.06 {angstrom}, whereas the average Ru?N(dcbpy) bond length remains nearly unchanged after the electron injection. The differences in bond-order change and steric hindrance between two types of ligands are attributed to their structural response in the charge separation. This study extends the application of XTA into optically opaque hybrid interfacial systems relevant to the solar energy conversion.

14 SOLAR ENERGY↗
DOE OSTI2012

Advanced reprocessing developments in Europe contribution of European projects ACSEPT and ACTINET-I3

Nuclear energy has more than ever to demonstrate that it can contribute safely and on a sustainable way to answer the international increase in energy needs. Actually, in addition to an increased safety of the reactors themselves, its acceptance is still closely associated to our capability to reduce the lifetime of the nuclear waste, to manage them safely and to propose options for a better use of the natural resources. Spent fuel reprocessing can help to reach these objectives. But this cannot be achieved only by optimizing industrial processes through engineering studies. It is of a primary importance to increase our fundamental knowledge in actinide sciences in order to build the future of nuclear energy on reliable and scientifically-founded results, and therefore meet the needs of the future fuel cycles in terms of fabrication and performance of fuels, reprocessing and waste management. At the European level, both the collaborative project ACSEPT and the Integrated Infrastructure Initiative ACTINET-I3 work together to improve our knowledge in actinides chemistry and therefore develop advanced separation processes. These tools are complementary and work in close connection on some specific issues such as the understanding of the selectivity of extracting organic ligands. By offering trans-national access to the main nuclear research facility in Europe, ACTINET-I3 aims at increasing the knowledge in actinide sciences by gathering all the expertise available in European nuclear research institutes or university and giving them the opportunity to come and work in hot-labs (ITU, Atalante...) or beamlines (ESFR, ANKA, PSI) ACSEPT is focused on the development of advanced separation processes, both aqueous and pyrochemical. Head-end steps, fuel re-fabrication, solvent treatment, waste management are also taken into account. In aqueous process development, the SANEX and innovative SANEX flowsheets demonstration were successfully achieved. Chemical systems were selected for GANEX and a hot-test under finalization thanks to an important collaboration between European teams. In pyrometallurgy, studies on actinide back-extraction from aluminium and exhaustive electrolysis allowed the validation of two flowsheets developed from more then 10 years in Europe. In addition, efforts were made to increase collaborations, mutualize and homogenise procedures and share good practices. A training and education program including seminars, workshops, brainstorming meeting but also student exchanges and support to post-doctorate fellowships was a key point for maintaining and increasing a high expertise level in actinide separation sciences in Europe. The second ACSEPT International workshop, organised as a specific session of the next Atalante 2012 International Conference, will conclude the ACSEPT project. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Molecular dynamics simulations of uranyl and plutonyl cations in a task-specific ionic liquid

Ionic liquids (ILs) are a unique class of solvents with potential applications in advanced separation technologies relevant to the nuclear industry. ILs are salts with low melting points and a wide range of tunable physical properties, such as viscosity, hydrophobiciy, conductivity, and liquidus range. ILs have negligible vapor pressure, are often non-flammable, and can have high thermal stability and a wide electrochemical window, making them attractive for use in separations processes relevant to the nuclear industry. Metal salts generally have a low solubility in ILs; however, by incorporating new functional groups into the IL cation or anion that promote complexation with the metal, the solubility can be greatly increased. One such task-specific ionic liquid (TSIL) is 1-carboxy-N, N, N-trimethylglycine bis(trifluoromethylsulfonyl)imide ([Hbet][Tf 2 N]). Water, which is detrimental for electrochemical separations, is a common impurity in ILs and can coordinate with actinyl cations, particularly in ILs containing only weakly coordinating components. Understanding the behavior of actinides in TSIL/water mixtures on a molecular level is vital for designing improved separations processes. Classical molecular dynamics simulations of uranyl(VI) and plutonyl(VI) in 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([EMIM][Tf 2 N]) with deprotonated Hbet (betaine) and water have been performed to understand the coordination and dynamics of the actinyl cations. We find that betaine is a much stronger ligand than water and prefers to coordinate the metal in a bidentate manner. Potential of mean force simulations yield a relative free energy for betaine coordination of approximately -120 to -90 kJ/mol in mixtures with water. As the amount of betaine coordinated to the actinide increases, the diffusion coefficient of the actinyl cation decreases. Moreover, the betaine ligand is able to bridge between two metal centers, resulting in dimeric complexes with actinide–actinide distances of ~5 Å. Potential of mean force simulations show that these structures are stable, with relative free energies of up to -40 kJ/mol. The crystal structure for [(UO 2 ) 2 (bet) 6 (H 2 O) 2 ][Tf 2 N] 4 shows that the betaine bridges between two uranium atoms to form dimeric complexes similar to those found in our simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗