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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 1,621 records · Page 90

Solid-state Precipitation in Molecular Dynamics: kMC-MD Hybrid Simulations

A critical drawback of molecular dynamics (MD) simulations when modeling physical properties is the limitation to short timescales. Solid state precipitation is one behavior that is not significantly observable at timescales accessible to MD, and thus has been difficult to simulate at an MD scale. Taking inspiration from Kinetic Monte-Carlo (KMC) methods for simulating diffusion on a rigid lattice, we have developed a hybrid KMC-MD approach to enable simulation of solid-state precipitation during MD simulation implemented in LAMMPS. This method incorporates the atomic neighbor hopping behavior utilized by KMC simulations into a MD simulation with a variable local lattice configuration. By accelerating nearest-neighbor atomic hopping with this technique, solid-state precipitation can be observed at an MD timescale. Utilizing theory based on persistent-embryo methods for liquid-solid precipitation in MD we demonstrate the calculation of critical nucleus size for the gamma’ precipitation out of gamma phase in the Ni-Al system.

Molecular Dynamics↗

Determination of Interfacial Energy for Solid-State Precipitation

Precipitation of strengthening phases from solid state is a critical process for many materials. For example, the high-temperature creep resistance of Ni-based superalloys is governed by ’ precipitates. However, the interfacial energy which controls the precipitation is expensive to determine experimentally. For simulations, the atomic nature of precipitation events necessitates using Molecular Dynamics (MD) so relying on fitting to a-priori experimental behavior is not required. However, the solid-state precipitation takes orders of magnitude longer time than is accessible for traditional MD simulation. Taking inspiration from Kinetic Monte-Carlo (KMC) methods for simulating diffusion on a rigid lattice, we have developed a hybrid KMC-MD approach to enable simulation of solid-state precipitation (and determination of the interfacial energy). Implementing these methods in LAMMPS, we calculated the interfacial energy for the ’ precipitation out of a super-saturated  phase in Ni-based superalloys. The resulting interfacial energy value for the Ni-Al system is well within the accuracy of experimental values, demonstrating the capability of this method. Enabling the calculation of the interfacial energy without a-priori experimental knowledge of the precipitation unlocks a more efficient ICME-based approach for guiding annealing protocols in Ni-based superalloys and other solid-state precipitation systems.

Precipitation↗

Slurried solid media for simultaneous water purification and carbon dioxide removal from gas mixtures

A slurried solid media for simultaneous water purification and carbon dioxide removal from gas mixtures includes the steps of dissolving the gas mixture and carbon dioxide in water providing a gas, carbon dioxide, water mixture; adding a porous solid media to the gas, carbon dioxide, water mixture forming a slurry of gas, carbon dioxide, water, and porous solid media; heating the slurry of gas, carbon dioxide, water, and porous solid media producing steam; and cooling the steam to produce purified water and carbon dioxide.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Solid lithium ion conducting electrolytes and methods of preparation

A composition comprised of nanoparticles of lithium ion conducting solid oxide material, wherein the solid oxide material is comprised of lithium ions, and at least one type of metal ion selected from pentavalent metal ions and trivalent lanthanide metal ions. Solution methods useful for synthesizing these solid oxide materials, as well as precursor solutions and components thereof, are also described. The solid oxide materials are incorporated as electrolytes into lithium ion batteries.

36 MATERIALS SCIENCE↗

Layered solid sorbents for carbon dioxide capture

A solid sorbent for the capture and the transport of carbon dioxide gas is provided having at least one first layer of a positively charged material that is polyethylenimine or poly(allylamine hydrochloride), that captures at least a portion of the gas, and at least one second layer of a negatively charged material that is polystyrenesulfonate or poly(acryclic acid), that transports the gas, wherein the second layer of material is in juxtaposition to, attached to, or crosslinked with the first layer for forming at least one bilayer, and a solid substrate support having a porous surface, wherein one or more of the bilayers is/are deposited on the surface of and/or within the solid substrate. A method of preparing and using the solid sorbent is provided.

36 MATERIALS SCIENCE↗

Layered solid sorbents for carbon dioxide capture

A solid sorbent for the capture and the transport of carbon dioxide gas is provided having at least one first layer of a positively charged material that is polyethylenimine or poly(allylamine hydrochloride), that captures at least a portion of the gas, and at least one second layer of a negatively charged material that is polystyrenesulfonate or poly(acryclic acid), that transports the gas, wherein the second layer of material is in juxtaposition to, attached to, or crosslinked with the first layer for forming at least one bilayer, and a solid substrate support having a porous surface, wherein one or more of the bilayers is/are deposited on the surface of and/or within the solid substrate. A method of preparing and using the solid sorbent is provided.

20 FOSSIL-FUELED POWER PLANTS↗

Nanocrystalline cerium oxide materials for solid fuel cell systems

Disclosed are solid fuel cells, including solid oxide fuel cells and PEM fuel cells that include nanocrystalline cerium oxide materials as a component of the fuel cells. A solid oxide fuel cell can include nanocrystalline cerium oxide as a cathode component and microcrystalline cerium oxide as an electrolyte component, which can prevent mechanical failure and interdiffusion common in other fuel cells. A solid oxide fuel cell can also include nanocrystalline cerium oxide in the anode. A PEM fuel cell can include cerium oxide as a catalyst support in the cathode and optionally also in the anode.

30 DIRECT ENERGY CONVERSION↗

Solid lithium ion conducting electrolytes and methods of preparation

A composition comprised of nanoparticles of lithium ion conducting solid oxide material, wherein the solid oxide material is comprised of lithium ions, and at least one type of metal ion selected from pentavalent metal ions and trivalent lanthanide metal ions. Solution methods useful for synthesizing these solid oxide materials, as well as precursor solutions and components thereof, are also described. The solid oxide materials are incorporated as electrolytes into lithium ion batteries.

30 DIRECT ENERGY CONVERSION↗

Stationary semi-solid battery module and method of manufacture

A method of manufacturing an electrochemical cell includes transferring an anode semi-solid suspension to an anode compartment defined at least in part by an anode current collector and an separator spaced apart from the anode collector. The method also includes transferring a cathode semi-solid suspension to a cathode compartment defined at least in part by a cathode current collector and the separator spaced apart from the cathode collector. The transferring of the anode semi-solid suspension to the anode compartment and the cathode semi-solid to the cathode compartment is such that a difference between a minimum distance and a maximum distance between the anode current collector and the separator is maintained within a predetermined tolerance. The method includes sealing the anode compartment and the cathode compartment.

25 ENERGY STORAGE↗

Evaluating the oxidative, photothermal and electrical stability of colloidal nanocrystal solids

IV-VI quantum dot (QD) solids are a novel class of granular electronic materials with great technological potential (e.g., in photodetectors, field-effect transistors (FETs), and solar cells), but their oxidative and thermal instability present a barrier to practical applications [1]. Poor stability is a fundamental issue facing many nanoscale materials due to high surface area and surface energy. Basic studies are needed to elucidate the most important mechanisms of degradation and develop robust countermeasures if QD materials are to become technologically important. This project determined the degradation mechanisms of IV-VI QD solids (primarily PbSe and PbS) and introduced new chemical strategies to drastically improve their performance, stability, and operating lifetimes [2-5]. Our approach was based on (1) detailed testing of QD thin film materials (principally FETs and solar cells) as a function of oxidative and thermal stress, and (2) the use of organic and inorganic approaches to link the QDs into strongly electronically coupled, high-mobility films, prevent their oxidation, and eliminate internal degrees of freedom that lead to film instability and degradation in response to electrical and thermal stress. Stability against oxidation and thermal degradation was the major focus of this project. We have evaluated the stability of QD thin films and interfaces at temperatures less than 100°C (the regime most relevant to solar and transistor applications). Low-temperature oxidation and sintering of QD films have been investigated using optical absorption spectroscopy, Fourier transform infrared spectroscopy (FTIR), current-voltage scanning of transistors and solar cells, X-ray photoelectron spectroscopy, and scanning Kelvin probe microscopy (SKPM). SKPM was used to map the potential profiles of operating QD FETs and solar cells as a function of bias and illumination, which provides detailed information on how the work functions, potential drops and electric field within these devices determine device operation, and set the stage for future studies targeted at understanding and preventing device failure. We pursued two strategies to fabricate QD films with stable electrical characteristics: (1) the use of robust molecular surface ligands [2], and (2) “matrix engineering,” i.e., infilling the QD solid with metal oxide or metal sulfide matrices by low-temperature atomic layer deposition (ALD) to passivate surface states, prevent oxidation, lock the QDs into position, inhibit diffusion, and tune the height and width of the inter-QD potential barriers that govern charge transport [5,6]. Poor stability is a common feature of nanoscale electronic materials, yet stability is all too rarely the focus of basic research. Fundamental studies are therefore needed to elucidate the most important mechanisms of degradation and develop simple yet effective countermeasures. By revealing both how QD solids degrade in response to environmental stresses (oxidative, photothermal, and electric) and how to prevent this degradation, the project has greatly improved our ability to develop stable, high-performance QD materials for real-world applications.

36 MATERIALS SCIENCE↗

Engineered glass seals for solid-oxide fuel cells

A seal for a solid oxide fuel cell includes a glass matrix having glass percolation therethrough and having a glass transition temperature below 650.degree. C. A deformable second phase material is dispersed in the glass matrix. The second phase material can be a compliant material. The second phase material can be a crushable material. A solid oxide fuel cell, a precursor for forming a seal for a solid oxide fuel cell, and a method of making a seal for a solid oxide fuel cell are also disclosed.

30 DIRECT ENERGY CONVERSION↗

Control valve and control valve system for controlling solids flow, methods of manufacture thereof and articles comprising the same

Disclosed herein is a solids flow control valve comprising a standpipe; a shoe; and a transport pipe; wherein the standpipe is in operative communication with the shoe and lies upstream of the shoe; the standpipe comprising a first end and a second end, where the first end is in contact with a source that contains disposable solids and the second end is in fluid contact with the shoe; the shoe being operative to restrict the flow of the disposable solids; the transport pipe being disposed downstream of the shoe to receive and transport the solids from the shoe.

42 ENGINEERING↗

Systems for production of polymer encapsuated solids

Encapsulated solids are made by first encapsulating precursor materials in a polymer shell. The precursors are some combination of solids, liquids, gases, and/or gels. The precursors are then transformed into solids by emplacement of the capsule in an environment where gas or fluid transport into or out of the polymer shell causes transformation into solids.

36 MATERIALS SCIENCE↗

Lift-off patterning processes employing energetically-stimulated local removal of solid-condensed-gas layers

The invention provides a method for forming a patterned material layer on a structure, by condensing a vapor to a solid condensate layer on a surface of the structure and then localized removal of selected regions of the condensate layer by directing an ion beam at the selected regions, exposing the structure at the selected regions. A material layer is then deposited on top of the solid condensate layer and the exposed structure at the selected regions. Then the solid condensate layer and regions of the material layer that were deposited on the solid condensate layer are removed, leaving a patterned material layer on the structure.

Branton, Daniel↗

Nanotube processing employing solid-condensed-gas-layers

In a method for processing a nanotube, a vapor is condensed to a solid condensate layer on a surface of the nanotube and then at least one selected region of the condensate layer is locally removed by directing a beam of energy at the selected region. The nanotube can be processed with at least a portion of the solid condensate layer maintained on the nanotube surface and thereafter the solid condensate layer removed. Nanotube processing can include, e.g., depositing a material layer on an exposed nanotube surface region where the condensate layer was removed. After forming a solid condensate layer, an electron beam can be directed at a selected region along a nanotube length corresponding to a location for cutting the nanotube, to locally remove the condensate layer at the region, and an ion beam can be directed at the selected region to cut the nanotube at the selected region.

Golovchenko, Jene A.↗

Method for separating components using solids producing multi-stage direct and indirect-contact exchange

A process for forming a solid product or products is disclosed. The process is provided with n desublimating exchangers. An exchanger E1 being associated with a first exchanger and an exchanger En being associated with an nth exchanger, n representing the number of exchangers. The n exchangers comprise at least one direct-contact exchanger comprising a contact fluid. A process fluid is passed through the n exchangers in order from E1 through En. The process fluid comprises a product component or components. The solid product or products form from the product component or components in the plurality of exchangers by desublimation. The solid product or products are separated from the process fluid. In this manner, a solid product or products is formed.

36 MATERIALS SCIENCE↗

Current collector clad with lithium ion conducting solid electrolyte

An article for forming an electrochemical device is disclosed. The article comprises a metallic current collector clad with an ion conducting solid-electrolyte material such that intimate contact between the current collector and the ion conducting solid-electrolyte material is made. A lithium metal anode can be formed in situ between the current collector clad and the ion conducting solid-electrolyte material from lithium ions contained within a cathode material that is placed in contact with the ion conducting solid-electrolyte material. A bipolar electrochemical cell can be constructed from the article.

Sakamoto, Jeffrey↗

Metal infiltrated electrodes for solid state batteries

Disclosed are electrochemical devices and methods for making electrochemical devices such as metal infiltrated electrodes for solid state lithium ion and lithium metal batteries. In one method for forming an electrode, a metal is infiltrated into the pore space of the active material of the electrode providing improved electronic conductivity to the electrode. The electrode may also include a solid-state ion conducting material providing improved ion conductivity to the electrode. Before infiltration of the metal, a stabilization coating may be applied to the active material and/or the solid-state ion conducting material to the stabilize electrode interfaces by slowing, but not eliminating, the chemical reactions that occur at elevated temperatures during sintering of the active material and/or the solid-state ion conducting material forming the electrode.

Sakamoto, Jeffrey↗