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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions

The theoretical description of sparse matter attracts much interest, in particular for those ground-state properties that can be described by density functional theory. One proposed approach, the van der Waals density functional (vdW-DF) method, rests on strong physical foundations and offers simple yet accurate and robust functionals. A very recent functional within this method called vdW-DF-cx [K. Berland and P. Hyldgaard, Phys. Rev. B 89, 035412 (2014)] stands out in its attempt to use an exchange energy derived from the same plasmon-based theory from which the nonlocal correlation energy was derived. Encouraged by its good performance for solids, layered materials, and aromatic molecules, we apply it to several systems that are characterized by competing interactions. These include the ferroelectric response in PbTiO{sub 3}, the adsorption of small molecules within metal-organic frameworks, the graphite/diamond phase transition, and the adsorption of an aromatic-molecule on the Ag(111) surface. Our results indicate that vdW-DF-cx is overall well suited to tackle these challenging systems. In addition to being a competitive density functional for sparse matter, the vdW-DF-cx construction presents a more robust general-purpose functional that could be applied to a range of materials problems with a variety of competing interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Differentiating the role of lithium and oxygen in retaining deuterium on lithiated graphite plasma-facing components

Laboratory experiments have been used to investigate the fundamental interactions responsible for deuterium retention in lithiated graphite. Oxygen was found to be present and play a key role in experiments that simulated NSTX lithium conditioning, where the atomic surface concentration can increase to >40% when deuterium retention chemistry is observed. Quantum-classical molecular dynamic simulations elucidated this oxygen-deuterium effect and showed that oxygen retains significantly more deuterium than lithium in a simulated matrix with 20% lithium, 20% oxygen, and 60% carbon. Simulations further show that deuterium retention is even higher when lithium is removed from the matrix. Experiments artificially increased the oxygen content in graphite to ∼16% and then bombarded with deuterium. X-ray photoelectron spectroscopy showed depletion of the oxygen and no enhanced deuterium retention, thus demonstrating that lithium is essential in retaining the oxygen that thereby retains deuterium.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Light-Driven Charge Transfer in Face-to-Face Donor-Spacer-Acceptor Supramolecular Systems

The efficient conversion of sunlight to a useful form of energy both in green plants and in manmade dye-sensitized solar cells requires the efficient separation of a positive and negative charge. The charge separation process begins with the absorption of visible or ultraviolet light by a pigment such as chlorophyll or a dye such as a transition metal complex followed by fast electron transfer to a neighboring molecule to form a pair of ionized molecules with opposite charges. At that point, one of the two opposite charges must rapidly move away from the other one by the process of charge separation. Once the migrating charge reaches its destination, it can be converted to electrical or chemical energy. The overall efficiency of charge separation in these systems is determined by the competition between charge separation and charge recombination at each stage in the process. Whereas most investigations of photoinduced charge separation have employed synthetic polymers or covalent linkages to separate the photoactive molecular and charge acceptor, we have employed the natural biopolymer DNA for this purpose. DNA possesses a unique structure consisting of a hydrophobic core of hydrogen-bonded base pairs which form a one-dimensional π-stacked array. The possibility that the π-stacked base pairs of DNA might function as a one-dimensional conductor or molecular wire was first advanced over 50 years ago. However, systematic measurements of the dynamics and efficiency of charge separation in DNA-based systems were not undertaken prior to the initiation of our studies 22 years ago. A variety of organic chromophores can be attached to one or both ends of the base pair domain of DNA or at any location within the domain. The length and base sequence of the base pair domain can also be varied. The structures of these synthetic derivatives of DNA have been determined using a combination of X-ray diffraction, NMR spectroscopy, and molecular modeling. Selective excitation with UV or visible light of the appropriate chromophore can effect injection of either positive charge (holes) or negative charge (electrons) into the base pair domain. The dynamics of hole or electron injection can be studied by a combination of fluorescence quenching and transient absorption measurements. Moreover, the simple design of our systems is amenable to theoretical modeling, allowing the development and testing of models which may prove applicable to more complex systems. Our initial studies of hole transport in short synthetic DNA with either repeating or alternating base sequences showed it to be strongly distance dependent, seemingly contradicting claims that DNA might serve as a wire in molecular electron devices. Further research on the base-sequence dependence of hole transport dynamics showed that significant enhancement in hole transport dynamics could be achieved by the used of special sequences designed to prevent the photo-generated charges from recombining. More recent experimental research and theoretical modelling has served to define each stage of the charge-separation process: electronic excitation, hole injection, hole transport, hole transport, and charge recombination. DNA is less effective as a carrier for electron transport; however, many of these details have also been determined for this process. In summary, a combination of molecular design and synthesis, spectroscopy, and theory have made possible the most complete study of photoinduced charge separation on any complex donor-bridge-acceptor system studied to date. These results serve as a benchmark to which related studies can be compared.

14 SOLAR ENERGY↗
NASA NTRS1994

Analysis of the Erosion of Cubic Centered and Face Centered Metallic Materials [Analyse de L'erosion de Matereaux Metalliques de Structures Cubiques Centree et Face Centree]

A generalized law of erosion, in nondimensional form, is proposed. The aforementioned explicitly gives an account of the nature and the microstructure of the material impacted, the angle of impact of the particles, and their hardness. The erosion behavior of various steels, pig iron, and cast iron is examined as well as the behavior of new ordered intermetallic materials, Fe-25% Al-(Zr, Cr, B). The concern of such alloys in an erosion-corrosion environment is shown. --- Une loi généralisée d'usure par érosion, sous forme non dimensionnelle, est proposée. Celle-ci rend compte explicitement de la nature et de la microstructure du matériau impacté, de l'angle d'impact des particules, de leur acuité at de leur durete. Le comportement à l'érosion de divers aciers et fontes est examiné ainsi que la tenue de nouveaux matériaux intermétalliques ordonnés Fe-25% Al - (Zr, Cr, B). L'interet de tels alliages dans des environnements agressifs du type érosion-corrosion est montré. Mots clés: usure, érosion, modèle, matériaux métalliques, intermétalliques Fe-Al.

A Magnée↗
NASA NTRS2004

Innovative, High-Pressure, Cryogenic Control Valve: Short Face-to-Face, Reduced Cost

A control valve that can throttle high pressure cryogenic fluid embodies several design features that distinguish it over conventional valves designed for similar applications. Field and design engineers worked together to create a valve that would simplify installation, trim changes, and maintenance, thus reducing overall cost. The seals and plug stem packing were designed to perform optimally in cryogenic temperature ranges. Unlike conventional high-pressure cryogenic valves, the trim size can be changed independent of the body. The design feature that provides flexibility for changing the trim is a split body. The body is divided into an upper and a lower section with the seat ring sandwiched in between. In order to maintain the plug stem packing at an acceptable sealing temperature during cryogenic service, heat-exchanging fins were added to the upper body section (see figure). The body is made of stainless steel.

Wilkes, Karlin↗
NASA NTRS2007

ET Toxic Metals Replacement Review SEA Spring Face to Face

The information contained in the presentation covers development work carried out under SDS projects. The intent of the effort is to find chrome(VI) free alternates to our current chromated processing solutions. The information presented reports progress in work aimed to replace our alkaline cleaner (Turco 4215), conversion coat (Iridite 14-2) and chrome (VI) compounds used in LOx tank hydrostatic proof test solution. To date we have found candidates for use in the proof test solution and alkaline cleaner. These candidates are in the final stages of testing. Lab data is reported in the presentation.

Pratz, Earl↗
NASA NTRS2011

Fission Surface Power Systems (FSPS) Project Final Report for the Exploration Technology Development Program (ETDP): Fission Surface Power, Transition Face to Face

The Fission Surface Power Systems Project became part of the ETDP on October 1, 2008. Its goal was to demonstrate fission power system technology readiness in an operationally relevant environment, while providing data on fission system characteristics pertinent to the use of a fission power system on planetary surfaces. During fiscal years 08 to 10, the FSPS project activities were dominated by hardware demonstrations of component technologies, to verify their readiness for inclusion in the fission surface power system. These Pathfinders demonstrated multi-kWe Stirling power conversion operating with heat delivered via liquid metal NaK, composite Ti/H2O heat pipe radiator panel operations at 400 K input water temperature, no-moving-part electromagnetic liquid metal pump operation with NaK at flight-like temperatures, and subscale performance of an electric resistance reactor simulator capable of reproducing characteristics of a nuclear reactor for the purpose of system-level testing, and a longer list of component technologies included in the attached report. Based on the successful conclusion of Pathfinder testing, work began in 2010 on design and development of the Technology Demonstration Unit (TDU), a full-scale 1/4 power system-level non-nuclear assembly of a reactor simulator, power conversion, heat rejection, instrumentation and controls, and power management and distribution. The TDU will be developed and fabricated during fiscal years 11 and 12, culminating in initial testing with water cooling replacing the heat rejection system in 2012, and complete testing of the full TDU by the end of 2014. Due to its importance for Mars exploration, potential applicability to missions preceding Mars missions, and readiness for an early system-level demonstration, the Enabling Technology Development and Demonstration program is currently planning to continue the project as the Fission Power Systems project, including emphasis on the TDU completion and testing.

Palac, Donald T.↗
NASA NTRS2003

Innovative, High-Pressure, Cryogenic Control Valve: Short Face-to-Face, Reduced Cost

A control valve that can throttle high-pressure cryogenic fluid embodies several design features that distinguish it over conventional valves designed for similar applications. Field and design engineers worked together to create a valve that would simplify installation, trim changes, and maintenance, thus reducing overall cost. The seals and plug stem packing were designed to perform optimally in cryogenic temperature ranges. Unlike conventional high-pressure cryogenic valves, the trim size can be changed independent of the body.

Wilkes, Karlin↗