Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “coordinates”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

pH‐Responsive Relaxometric Behaviour of Coordination Polymer Nanoparticles Made of a Stable Macrocyclic Gadolinium Chelate

Abstract Lanthanide‐containing nanoscale particles have been widely explored for various biomedical purposes, however, they are often prone to metal leaching. Here we have created a new coordination polymer (CP) by applying, for the first time, a stable Gd III chelate as building block in order to prevent any fortuitous release of free lanthanide(III) ion. The use of the Gd‐DOTA‐4AmP complex as a design element in the CP allows not only for enhanced relaxometric properties (maximum r 1 =16.4 m m −1 s −1 at 10 MHz), but also for a pH responsiveness (Δ r 1 =108 % between pH 4 and 6.5), beyond the values obtained for the low molecular weight Gd‐DOTA‐4AmP itself. The CP can be miniaturised to the nanoscale to form colloids that are stable in physiological saline solution and in cell culture media and does not show cytotoxicity.

Aríñez‐Soriano, Javier↗
DOE OSTI2016

Coordination Architectures of energetic Cd (II) coordination polymers constructed by the bifunctional substituted-tetrazole-carboxylate ligands

Three different tetrazole-carboxylate ligands, monotetrazole-carboxylate H{sub 2}tza (H{sub 2}tza=1,5-tetrazole-diacetic acid), Hpztza (Hpztza=5-(2-pyrazinyl)tetrazole-2(1-methyl)acetic acid), ditetrazole-carboxylate H{sub 2}tzpha (H{sub 2}tzpha=1,3-di(tetrazole-5-yl)benzene-N2,N2′-diacetic acid) have been chosen to react with CdCl{sub 2}·6H{sub 2}O, resulting in the formation of three new compounds [Cd{sub 2}(tza){sub 2}] (1), [Cd(pztza){sub 2}] (2) and [Cd(tzpha)(CH{sub 3}OH){sub 2}] (3). The coordinate sites of the three ligands are major influenced by the different substituted group of tetrazole ring. These compounds have been characterized by elemental analysis, IR and single crystal X-ray diffraction. Compound 1 displays a complex 3D structure; compound 2 shows a 3D network and compound 3 features a 2D layer network. Furthermore, the luminescence properties investigated at room temperature in the solid state showed excellent ligand-centered luminescence. The obvious enhancement in luminescence makes these compounds potential materials for optical use. The differential scanning calorimetry (DSC) and thermogravimetric-differential thermogravimetric (TG-DTG) analyses were applied to evaluate the thermal decomposition behavior of such compounds, showing that compounds 2 and 3 can be used as potential energetic materials. The relevant thermodynamic parameters ΔH, ΔS and ΔG were calculated as well. - Graphical abstract: H{sub 2}tza, Hpztza and H{sub 2}tzpha have been prepared. Three novel Cd (II)compounds were synthesized by reactions of CdCl{sub 2}·6H{sub 2}O, namely three dimensional [Cd{sub 2}(tza){sub 2}] (1), three dimensional [Cd(pztza){sub 2}] (2), and two dimensional [Cd(tzpha)(CH{sub 3}O){sub 2}] (3). The luminescences were investigated. Furthermore, the DSC show compounds 1 and 3 can be used as potential explosive materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Formation of the layered conductive magnet CrCl 2 (pyrazine) 2 through redox-active coordination chemistry [A non-innocent coordination chemistry approach to 2D conductive magnets]

The unique properties of graphene, transition-metal dichalcogenides and other two-dimensional (2D) materials have boosted interest in layered coordination solids. In particular, 2D materials that behave as both conductors and magnets could find applications in quantum magnetoelectronics and spintronics. Here, we report the synthesis of CrCl 2 (pyrazine) 2 , an air-stable layered solid, by reaction of CrCl 2 with pyrazine (pyz). This compound displays a ferrimagnetic order below ~55 K, reflecting the presence of strong magnetic interactions. Electrical conductivity measurements demonstrate that CrCl 2 (pyz) 2 reaches a conductivity of 32 mS cm -1 at room temperature, which operates through a 2D hopping-based transport mechanism. These properties are induced by the redox-activity of the pyrazine ligand, which leads to a smearing of the Cr 3 d and pyrazine π states. We suggest that the combination of redox-active ligands and reducing paramagnetic metal ions represents a general approach towards tuneable 2D materials that consist of charge-neutral layers and exhibit both long-range magnetic order and high electronic conductivity.

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

Communication: State-to-state dynamics of the Cl + H{sub 2}O → HCl + OH reaction: Energy flow into reaction coordinate and transition-state control of product energy disposal

Quantum state-to-state dynamics of a prototypical four-atom reaction, namely, Cl + H{sub 2}O → HCl + OH, is investigated for the first time in full dimensionality using a transition-state wave packet method. The state-to-state reactivity and its dependence on the reactant internal excitations are analyzed and found to share many similarities both energetically and dynamically with the H + H{sub 2}O → H{sub 2} + OH reaction. The strong enhancement of reactivity by the H{sub 2}O stretching vibrational excitations in both reactions is attributed to the favorable energy flow into the reaction coordinate near the transition state. On the other hand, the insensitivity of the product state distributions with regard to reactant internal excitation stems apparently from the transition-state control of product energy disposal.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Few- and many-nucleon systems with semilocal coordinate-space regularized chiral two- and three-body forces

We illustrate calculations of nucleon-deuteron scattering as well as ground and low-lying excited states of light nuclei in the mass range A = 3 – 16 up through next-to-next-to-leading order in chiral effective field theory using semilocal coordinate-space regularized two- and three-nucleon forces. It is demonstrated that both of the low-energy constants entering the three-nucleon force at this order can be determined from the triton binding energy and the differential cross section minimum in elastic nucleon-deuteron scattering. From all considered nucleon-deuteron scattering observables, the strongest constraint on these low-energy constants emerges from the precisely measured cross section minimum at E N = 70 MeV. The inclusion of the three-nucleon force is found to improve the agreement with the data for most of the considered observables.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1981

Transformation formulas relating geodetic coordinates to a tangent to Earth, plane coordinate system

Formulas and their approximation were developed to map geodetic position to an Earth tangent plane with an airport centered rectangular coordinate system. The transformations were developed for use in a terminal area air traffic model with deterministic aircraft traffic. The exact configured vehicle's approximation equations used in their precision microwave landing system navigation experiments.

Credeur, L.↗
DOE OSTI2016

An architecture for consolidating multidimensional time-series data onto a common coordinate grid

Consolidating measurement data for use by data models or in inter-comparison studies frequently requires transforming the data onto a common grid. Standard methods for interpolating multidimensional data are often not appropriate for data with non-homogenous dimensionality, and are hard to implement in a consistent manner for different datastreams. These challenges are increased when dealing with the automated procedures necessary for use with continuous, operational datastreams. In this paper we introduce a method of applying a series of one-dimensional transformations to merge data onto a common grid, examine the challenges of ensuring consistent application of data consolidation methods, present a framework for addressing those challenges, and describe the implementation of such a framework for the Atmospheric Radiation Measurement (ARM) program.

coordinate transformation↗
DOE OSTI2017

Stabilization of Li Metal Anode in DMSO‐Based Electrolytes via Optimization of Salt–Solvent Coordination for Li–O 2 Batteries

The conventional electrolyte of 1 m lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) in dimethyl sulfoxide (DMSO) is unstable against the Li metal anode and therefore cannot be used directly in practical Li–O 2 batteries. Here, we demonstrate that a highly concentrated electrolyte based on LiTFSI in DMSO (with a molar ratio of 1:3) can greatly improve the stability of the Li metal anode against DMSO and significantly improve the cycling stability of Li–O 2 batteries. This highly concentrated electrolyte contains no free DMSO solvent molecules, but only complexes of (TFSI − ) a Li + (DMSO) b (where a + b = 4), and thus enhances their stability with Li metal anodes. In addition, such salt–solvent complexes have higher Gibbs activation energy barriers than the free DMSO solvent molecules, indicating improved stability of the electrolyte against the attack of superoxide radical anions. Therefore, the stability of this highly concentrated electrolyte at both Li metal anodes and carbon‐based air electrodes has been greatly enhanced, resulting in improved cycling performance of Li–O 2 batteries. The fundamental stability of the electrolyte in the absence of free‐solvent against the chemical and electrochemical reactions can also be used to enhance the stability of other electrochemical systems.

Liu, Bin↗