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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 379 records · Page 21

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DOE OSTI2013

Towards the selective modification of soft-templated mesoporous carbon materials by elemental fluorine for energy storage devices

Graphite fluoride is classified into (CF) n and (C 2 F) n types based on its structure and composition. In the former (CF) n has been widely prepared and commercially utilized as electrodes in primary lithium ion batteries (LIBs). Porous electrodes, i.e. templated mesoporous carbons, can greatly improve first Coulombic efficiencies. Furthermore, by achieving the highest discharge potentials and rate capabilities, the extent of fluorination reactions and the retention of a conductive carbon backbone are required. Thus, the choice of the starting carbon nanomaterial and of the fluorination conditions is detrimental to the design of future energy storage and conversion devices, namely LIBs and pseudosupercapacitors.

25 ENERGY STORAGE↗

DOE OSTI2014

Thermoelectrics with earth abundant elements: low thermal conductivity and high thermopower in doped SnS

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charge transport↗

DOE OSTI2021

Elemental iron: reduction of pertechnetate in the presence of silica and periodicity of precipitated nano-structures

Enhanced TcO 4 − reduction by metallic Fe 0 in the presence of particulate and structural Si. Rhythmical precipitation of dissolved iron leads to formation of layered structures related to geological phenomena such as orbicular rocks and Liesegang rings.

Boglaienko, Daria↗

DOE OSTI2021

Rational design of guiding elements to control folding topology in i-motifs with multiple quadruplexes

Nucleic acids are versatile scaffolds that accommodate a wide range of precisely defined operational characteristics.

Minasyan, Alexander S.↗

DOE OSTI2015

Emission properties of body-centered cubic elemental metal photocathodes

A first principles analysis of photoemission is developed to explain the lower than expected rms transverse electron momentum measured using the solenoid scan technique for the body-centered cubic Group Vb (V, Nb, and Ta) and Group VIb (Cr, Mo, and W) metallic photocathodes. The density functional theory based analysis elucidates the fundamental role that the electronic band structure (and its dispersion) plays in determining the emission properties of solid-state photocathodes and includes evaluation of work function anisotropy using a thin-slab method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self-consistent field method on graphical processing units

We recently presented an algorithm for state-averaged complete active space self-consistent field (SA-CASSCF) orbital optimization that capitalizes on sparsity in the atomic orbital basis set to reduce the scaling of computational effort with respect to molecular size. Here, we extend those algorithms to calculate the analytic gradient and nonadiabatic coupling vectors for SA-CASSCF. Combining the low computational scaling with acceleration from graphical processing units allows us to perform SA-CASSCF geometry optimizations for molecules with more than 1000 atoms. The new approach will make minimal energy conical intersection searches and nonadiabatic dynamics routine for molecular systems with O(10{sup 2}) atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014