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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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14 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Derivatization of Mirror-Image L -Nucleic Acids with 2'-OMe Modification for Thermal and Structural Stabilization

To further expand the functionality and enhance the stability of mirror-image nucleic acids as advanced agents for basic research and therapeutic design, we have synthesized 2'-deoxy-2'-methoxy- L -uridine phosphoramidite and incorporated it into L -DNA and L -RNA by solid-phase synthesis quantitatively. We found that the thermostability of L -nucleic acids is dramatically improved after introducing the modifications. Moreover, we successfully crystallized both L -DNA and L -RNA duplexes containing the 2'-OMe modifications and sharing identical sequences. Crystal structure determination and analysis revealed the overall structures of the mirror-image nucleic acids, and for the first time it was possible to interpret the structural deviations caused by 2'-OMe and 2'-OH groups in the oligonucleotides, which are very similar. In conclusion, this novel chemical nucleic acid modification has the potential to be used to design nucleic acid-based therapeutics and materials in the future.

2'-OMe-modifications↗
DOE OSTI2015

Lagrangian formulation of irreversible thermodynamics and the second law of thermodynamics

We show that the equations which describe irreversible evolution of a system can be derived from a variational principle. We suggest a Lagrangian, which depends on the properties of the normal and the so-called “mirror-image” system. The Lagrangian is symmetric in time and therefore compatible with microscopic reversibility. The evolution equations in the normal and mirror-imaged systems are decoupled and describe therefore independent irreversible evolution of each of the systems. The second law of thermodynamics follows from a symmetry of the Lagrangian. Entropy increase in the normal system is balanced by the entropy decrease in the mirror-image system, such that there exists an “integral of evolution” which is a constant. The derivation relies on the property of local equilibrium, which states that the local relations between the thermodynamic quantities in non-equilibrium are the same as in equilibrium.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

A Hybrid Constant and Oscillatory Field Ion Mobility Analyzer Using Structures for Lossless Ion Manipulations

Here we explore the combination of constant and oscillatory fields applied in a single device to affect the continuous separation and filtering of ions based on their mobilities. The device explored allows confining and manipulating ions utilizing a combination of radio frequency (rf), direct current (DC) fields, and traveling waves (TW) in a structures for lossless ion manipulations (SLIM) module. We have investigated theoretically and experimentally a concept for continuous filtering of ions based on their mobilities where ions are mobility separated and selected by passage through two regions, both of which incorporated combined TW and constant fields providing opposing forces on the ions. The SLIM module was composed of two surfaces with mirror-image arrays of electrodes and had two regions where the different TW and opposing DC fields could be applied. The filtering capabilities are determined by the applied DC gradient and the TW parameters, such as speed, amplitude, and the TW sequence (i.e., the duty cycle of the traveling wave). The effects of different parameters on the sensitivity and the ion mobility (IM) resolution of the device have been investigated. By appropriately choosing the DC gradient and TW parameters for the two sections, it is possible to transmit ions of a selected mobility while filtering out others of both higher and lower mobility. The novel device described here provides a basis for the targeted analysis of compounds based upon the continuous selection of ions according to their mobility and without the need for high electric fields or pulsed injection. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Two pathways to understanding electron transfer in reaction centers from photosynthetic bacteria: A comparison of Rhodobacter sphaeroides and Rhodobacter capsulatus mutants

The rates, yields, mechanisms and directionality of electron transfer (ET) are explored in twelve pairs of Rhodobacter (R.) sphaeroides and R. capsulatus mutant RCs designed to defeat ET from the excited primary donor (P*) to the A-side cofactors and re-direct ET to the normally inactive mirror-image B-side cofactors. In general, the R. sphaeroides variants have larger P + H B - yields (up to similar to ~90%) than their R. capsulatus analogs (up to similar to ~60%), where H B is the B-side bacteriopheophytin. Substitution of Tyr for Phe at L-polypeptide position L181 near B B primarily increases the contribution of fast P* → P + B B - → P + H B - two-step ET, where B-B is the "bridging" B-side bacteriochlorophyll. The second step (similar to ~6-8 ps) is slower than the first (similar to ~3-4 ps), unlike A-side two-step ET (P* → P + B A - → P + H A - ) where the second step (similar to ~1 ps) is faster than the first (similar to ~3-4 ps) in the native RC. Substitutions near H B , at L185 (Leu, Trp or Arg) and at M-polypeptide site M133/131 (Thr, Val or Glu), strongly affect the contribution of slower (20-50 ps) P* → P + H B - one-step superexchange ET. Here, both ET mechanisms are effective in directing electrons "the wrong way" to H B and both compete with internal conversion of P* to the ground state (similar to ~200 ps) and ET to the A-side cofactors. Collectively, the work demonstrates cooperative amino-acid control of rates, yields and mechanisms of ET in bacterial RCs and how A- vs. B-side charge separation can be tuned in both species.

Charge Separation↗
DOE OSTI2025

Large Propagation-Direction-Dependent Circularly Polarized Emission and Scattering Anisotropies of a Chiral Organic-Inorganic Semiconductor

Chiral materials are important tools for transducing circularly polarized light within many emerging opto-electronic and spin-based technologies. Here, we demonstrate that thin films of a bismuth iodide-based 0D chiral hybrid organic-inorganic semiconductor (HOIS) exhibit large anisotropy values in circularly polarized light emission (CPLE) that approach 50%, with mirror-image responses from front- and back-side measurements. A comprehensive analysis of light-wave propagation, absorption, emission, and scattering is constructed on the basis of a symmetry-derived exciton fine structure model, which accurately describes the direction and polarization dependence of the observed excitonic circular dichroism and CPLE, including contributions from both photoluminescence and resonant Raman scattering. Our analysis indicates that molecular chirality drives preferential film alignment with respect to the out-of-plane lattice vector direction, producing the observed anisotropies. This first demonstration in an HOIS system provides a unique route for enhancing polarization-dependent emission, and circularly polarized light transduction more broadly, in self-assembled HOIS.

14 SOLAR ENERGY↗
DOE OSTI2016

Ultra-High Resolution Ion Mobility Separations Utilizing Traveling Waves in a 13 m Serpentine Path Length Structures for Lossless Ion Manipulations Module

We report the development and initial evaluation of a 13-m path length Structures for Lossless Manipulations (SLIM) module for achieving high resolution separations using traveling waves (TW) with ion mobility (IM) spectrometry. The TW SLIM module was fabricated using two mirror-image printed circuit boards with appropriately configured RF, DC and TW electrodes and positioned with a 2.75-mm inter-surface gap. Ions were effective confined between the surfaces by RF-generated pseudopotential fields and moved losslessly through a serpentine path including 44 “U” turns using TWs. The ion mobility resolution was characterized at different pressures, gaps between the SLIM surfaces, TW and RF parameters. After initial optimization the SLIM IM-MS module provided about 5-fold higher resolution separations than present commercially available drift tube or traveling wave IM-MS platforms. Peak capacity and peak generation rates achieved were 246 and 370 s-1, respectively, at a TW speed of 148 m/s. The high resolution achieved in the TW SLIM IM-MS enabled e.g., isomeric sugars (Lacto-N-fucopentaose I and Lacto-N-fucopentaose II) to be baseline resolved, and peptides from a albumin tryptic digest much better resolved than with existing commercial IM-MS platforms. The present work also provides a foundation for the development of much higher resolution SLIM devices based upon both considerably longer path lengths and multi-pass designs.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2017

In situ X-ray diffraction measurement of shock-wave-driven twinning and lattice dynamics

We report that pressure-driven shock waves in solid materials can cause extreme damage and deformation. Understanding this deformation and the associated defects that are created in the material is crucial in the study of a wide range of phenomena, including planetary formation and asteroid impact sites, the formation of interstellar dust clouds, ballistic penetrators, spacecraft shielding and ductility in high-performance ceramics. At the lattice level, the basic mechanisms of plastic deformation are twinning (whereby crystallites with a mirror-image lattice form) and slip (whereby lattice dislocations are generated and move), but determining which of these mechanisms is active during deformation is challenging. Experiments that characterized lattice defects have typically examined the microstructure of samples after deformation, and so are complicated by post-shock annealing and reverberations. In addition, measurements have been limited to relatively modest pressures (less than 100 gigapascals). In situ X-ray diffraction experiments can provide insights into the dynamic behaviour of materials, but have only recently been applied to plasticity during shock compression and have yet to provide detailed insight into competing deformation mechanisms. Here we present X-ray diffraction experiments with femtosecond resolution that capture in situ, lattice-level information on the microstructural processes that drive shock-wave-driven deformation. To demonstrate this method we shock-compress the body-centred-cubic material tantalum—an important material for high-energy-density physics owing to its high shock impedance and high X-ray opacity. Tantalum is also a material for which previous shock compression simulations and experiments have provided conflicting information about the dominant deformation mechanism. Our experiments reveal twinning and related lattice rotation occurring on the timescale of tens of picoseconds. In addition, despite the common association between twinning and strong shocks, we find a transition from twinning to dislocation-slip-dominated plasticity at high pressure (more than 150 gigapascals), a regime that recovery experiments cannot accurately access. Lastly, the techniques demonstrated here will be useful for studying shock waves and other high-strain-rate phenomena, as well as a broad range of processes induced by plasticity.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Local equilibrium and the second law of thermodynamics for irreversible systems with thermodynamic inertia

Validity of local equilibrium has been questioned for non-equilibrium systems which are characterized by delayed response. In particular, for systems with non-zero thermodynamic inertia, the assumption of local equilibrium leads to negative values of the entropy production, which is in contradiction with the second law of thermodynamics. In this paper, we address this question by suggesting a variational formulation of irreversible evolution of a system with non-zero thermodynamic inertia. We introduce the Lagrangian, which depends on the properties of the normal and the so-called “mirror-image” systems. We show that the standard evolution equations, in particular, the Maxwell-Cattaneo-Vernotte equation, can be derived from the variational procedure without going beyond the assumption of local equilibrium. We also argue that the second law of thermodynamics in non-equilibrium should be understood as a consequence of the variational procedure and the property of local equilibrium. For systems with instantaneous response this leads to the standard requirement of the local instantaneous entropy production being always positive. However, if a system is characterized by delayed response, the formulation of the second law of thermodynamics should be altered. In particular, the quantity, which is always positive, is not the instantaneous entropy production, but the entropy production averaged over a proper time interval.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Coalescing Wind Turbine Wakes

A team of researchers from the National Renewable Energy Laboratory and Statoil used large-eddy simulations to numerically investigate the merging wakes from upstream offshore wind turbines. Merging wakes are typical phenomena in wind farm flows in which neighboring turbine wakes consolidate to form complex flow patterns that are as yet not well understood. In the present study, three 6-MW turbines in a row were subjected to a neutrally stable atmospheric boundary layer flow. As a result, the wake from the farthest upstream turbine conjoined the downstream wake, which significantly altered the subsequent velocity deficit structures, turbulence intensity, and the global meandering behavior. The complexity increased even more when the combined wakes from the two upstream turbines mixed with the wake generated by the last turbine, thereby forming a "triplet" structure. Although the influence of the wake generated by the first turbine decayed with downstream distance, the mutated wakes from the second turbine continued to influence the downstream wake. Two mirror-image angles of wind directions that yielded partial wakes impinging on the downstream turbines yielded asymmetric wake profiles that could be attributed to the changing flow directions in the rotor plane induced by the Coriolis force. In conclusion, the turbine wakes persisted for extended distances in the present study, which is a result of low aerodynamic surface roughness typically found in offshore conditions

17 WIND ENERGY↗
DOE OSTI2023

Artificial Intelligence Designer of Materials and Processes for Advanced Power Generation

In this presentation, ‘deep-freeze’ graphs, ‘convoluted filtering’ networks, ‘mirror-image’ graphs, and adversarial ensemble methods are utilized to support inversion modeling for optimization of the complex compositions and complex processes in design of high-performing alloys, with their properties tailored to the energy application specifications.

Romanov, Vyacheslav↗
DOE OSTI2015

Grazing-incidence X-ray diffraction from a crystal with subsurface defects

The diffraction of X rays incident on a crystal surface under grazing angles under conditions of total external reflection has been investigated. An approach is proposed in which exact solutions to the dynamic problem of grazing-incidence diffraction in an ideal crystal are used as initial functions to calculate the diffuse component of diffraction in a crystal with defects. The diffuse component of diffraction is calculated for a crystal with surface defects of a dilatation-center type. Exact formulas of the continuum theory which take into account the mirror-image forces are used for defect-induced atomic displacements. Scattering intensity maps near Bragg peaks are constructed for different scan modes, and the conditions for detecting primarily the diffuse component are determined. The results of dynamic calculations of grazing-incidence diffraction in defect-containing crystals are compared with calculations in the kinematic approximation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Field-Induced Desorption of Cesium from Rhenium

Desorption of cesium atoms from a rhenium point emitter in an electric field has been studied by method of field-desorption microscopy (FDM). Dependence of the desorbing field on degree of emitter surface coverage with Cs atoms is established. The heat of Cs-atom adsorption, which is dependent on the surface concentration of adsorbate and work function of the surface, is estimated in the framework of the model of mirror-image forces for field-induced desorption. Saturation of the rhenium emitter with carbon leads to changes in the character of desorption and in the distribution of desorption zones on the emitter surface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Probing Axial Symmetry Breaking in the Galaxy with Gaia Data Release 2

We study a set of solar neighborhood ($d < 3$ kpc) stars from Gaia Data Release 2 to determine azimuthal star count differences, i.e., left and right of the line from the Galactic center through the sun - and compare these differences north and south. In this companion paper to Gardner et al. (2020), we delineate our procedures to remove false asymmetries from sampling effects, incompleteness, and/or interloper populations, as this is crucial to tests of axisymmetry. Particularly, we have taken care to make appropriate selections of magnitude, color, in-plane Galactocentric radius and Galactic $|b|$ and $|z|$. We find that requiring parallax determinations of high precision induces sampling biases, so that we eschew such requirements and exclude, e.g., regions around the lines of sight to the Magellanic clouds, along with their mirror-image lines of sight, to ensure well-matched data sets. After making conservative cuts, we demonstrate the existence of azimuthal asymmetries, and find differences in those, north and south. These asymmetries give key insights into the nature and origins of the perturbations on Galactic matter, allowing us to assess the relative influence of the Magellanic Clouds (LMC & SMC), the Galactic bar, and other masses on the Galactic mass distribution, as described in Gardner et al. (2020). The asymmetry's radial dependence reveals variations that we attribute to the Galactic bar, and it changes sign at a radius of $(0.95 \pm 0.03) R_0$, with $R_0$ the Sun-Galactic-Center (GC) distance, to give us the first direct assessment of the outer Lindblad resonant radius.

79 ASTRONOMY AND ASTROPHYSICS↗