Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “INSIGHTS”

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 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

New insights into structural and functional relationships between LonA proteases and ClpB chaperones

LonA proteases and ClpB chaperones are key components of the protein quality control system in bacterial cells. LonA proteases form a unique family of ATPases associated with diverse cellular activities (AAA + ) proteins due to the presence of an unusual N-terminal region comprised of two domains: a β-structured N domain and an α-helical domain, including the coiled-coil fragment, which is referred to as HI(CC). The arrangement of helices in the HI(CC) domain is reminiscent of the structure of the H1 domain of the first AAA + module of ClpB chaperones. It has been hypothesized that LonA proteases with a single AAA + module may also contain a part of another AAA + module, the full version of which is present in ClpB. Here, we established and tested the structural basis of this hypothesis using the known crystal structures of various fragments of LonA proteases and ClpB chaperones, as well as the newly determined structure of the Escherichia coli LonA fragment (235–584). The similarities and differences in the corresponding domains of LonA proteases and ClpB chaperones were examined in structural terms. The results of our analysis, complemented by the finding of a singular match in the location of the most conserved axial pore-1 loop between the LonA NB domain and the NB2 domain of ClpB, support our hypothesis that there is a structural and functional relationship between two coiled–coil fragments and implies a similar mechanism of engagement of the pore-1 loops in the AAA + modules of LonAs and ClpBs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Insights into the Properties of MXenes and MXene Analogs from Atomistic Simulation

We review the properties that have been predicted for MXenes and MXene analogs from computational simulation with a focus on structural and electronic properties, energy storage, and ion transport. Methods considered range from quantum mechanical approaches to classical molecular dynamics. We conclude by reviewing current limitations and outstanding questions for simulation and MXene properties that have been little explored to-date.

Muraleedharan, Murali Gopal↗
DOE OSTI2026

Data readiness pipeline patterns for scientific AI at scale: Insights from climate, fusion, life sciences, and materials

This article examines how data readiness for AI principles apply to large scientific datasets used to train foundation models. We analyze archetypal workflows across four representative domains—climate, nuclear fusion, life sciences, and materials—to identify common preprocessing patterns and domain‐specific constraints. We introduce a two‐dimensional readiness model that combines canonical preprocessing patterns with a five‐level operational readiness scale, both tailored to high‐performance computing (HPC) environments. This construct helps outline key challenges in transforming large‐scale scientific data into formats suitable for scalable AI training. Together, these dimensions form a conceptual maturity matrix that characterizes scientific data readiness and guides infrastructure development toward standardized, cross‐domain support for scalable and reproducible AI for science. Finally, we evaluate this maturity matrix in the context of case studies including ClimaX (climate), AFLOW (materials), OpenFold (proteomics), and DIII‐D fusion disruption‐prediction workflows, from which we distill lessons learned and provide recommendations to guide practitioners in developing robust AI‐readiness pipelines. Finally, we discuss remaining cross‐cutting challenges that persist across scientific domains.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Fluidic Processing of High-Performance ZIF-8 Membranes on Polymeric Hollow Fibers: Mechanistic Insights and Microstructure Control

Recently, a methodology for fabricating polycrystalline metal-organic framework (MOF) membranes has been introduced – referred to as interfacial microfluidic membrane processing – which allows parallelizable fabrication of MOF membranes inside polymeric hollow fibers of microscopic diameter. Such hollow fiber membranes, when bundled together into modules, are an attractive way to scale molecular sieving membranes. The understanding and engineering of fluidic processing techniques for MOF membrane fabrication are in their infancy. Here in this work, a detailed mechanistic understanding of MOF (ZIF-8) membrane growth under microfluidic conditions in polyamide-imide hollow fibers is reported, without any intermediate steps (such as seeding or surface modification) or post-synthesis treatments. A key finding is that interfacial membrane formation in the hollow fiber occurs via an initial formation of two distinct layers and the subsequent rearrangement into a single layer. This understanding is used to show how nonisothermal processing allows fabrication of thinner (5 μm) ZIF-8 films for higher throughput, and furthermore how engineering the polymeric hollow fiber support microstructure allows control of defects in the ZIF-8 membranes. Finally, the performance of these engineered ZIF-8 membranes is then characterized, which have H 2 /C 3 H 8 and C 3 H 6 /C 3 H 8 mixture separation factors as high as 2018 and 65, respectively, and C 3 H 6 permeances as high as 66 GPU.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Theoretical and Experimental Insight into the Mechanism for Spontaneous Vertical Growth of ReS 2 Nanosheets

We report that rhenium disulfide (ReS 2 ) differs fundamentally from other group-VI transition metal dichalcogenides (TMDs) due to its low structural symmetry, which results in its optical and electrical anisotropy. Although vertical growth is observed in some TMDs under special growth conditions, vertical growth in ReS 2 is very different in that it is highly spontaneous and substrate-independent. In this study, the mechanism that underpins the thermodynamically favorable vertical growth mode of ReS 2 is uncovered. It is found that the governing mechanism for ReS 2 growth involves two distinct stages. In the first stage, ReS 2 grows parallel to the growth substrate, consistent with conventional TMD growth. However, subsequent vertical growth is nucleated at points on the lattice where Re atoms are “pinched” together. At such sites, an additional Re atom binds with the cluster of pinched Re atoms, leaving an under-coordinated S atom protruding out of the ReS 2 plane. This under-coordinated S is “reactive” and binds to free Re and S atoms, initiating growth in a direction perpendicular to the ReS 2 surface. Lastly, the utility of such vertical ReS 2 arrays in applications where high surface-to-volume ratio and electric-field enhancement are essential, such as surface enhanced Raman spectroscopy, field emission, and solar-based disinfection of bacteria, is demonstrated.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Insight into the Solid Electrolyte Interphase Formation in Bis(fluorosulfonyl)Imide Based Ionic Liquid Electrolytes

The formation of the solid electrolyte interphase (SEI) in an ionic liquid electrolyte of 0.5 m lithium bis(fluorosulfonyl)imide (LiFSI) in 1-ethyl-3-methylimidazolium bis(fluorosulfonyl)imide at high cell voltages (1.7–1.9 V) is investigated in ordered mesoporous carbon (OMC) based Li metal cells using an operando small-angle neutron scattering (SANS) technique coupled with electrochemical impedance spectroscopy and ex situ X-ray photoelectron spectroscopy (XPS). It is demonstrated that discharging the OMC Li metal cells to ≈2 V and holding the cell voltage constant induces a rapid current increase with time, confirming extensive reduction and SEI formation. XPS analysis reveals that LiF is formed at open cell voltage (OCV), which is attributed to the carbenes generated at the lithium negative electrode because of its reaction with EMIm cation diffusing to and initiating the reaction with FSI - anions at the carbon positive electrode. It is confirmed that the chemical reaction at OCV and electrochemical reduction at high cell voltage of the FSI - anion plays a protective role against EMIm cation co-intercalation into the carbon positive electrode during the initial discharge. Operando SANS studies also suggest that slight differences occur in the surface composition and reaction mechanism as a function of cell voltage.

1-ethyl-3- methylimidazolium bis(fluorosulfonyl)im↗
DOE OSTI2023

Crystallographic Insight of Reduced Lattice Volume Expansion in Mesoporous Cu 2+ -Doped TiNb 2 O 7 Microspheres during Li + Insertion

TiNb 2 O 7 represents a promising anode material for lithium-ion batteries (LIBs), but its practical applications are currently hampered by the non-negligible volumetric expansion and contraction during the charge/discharge process and the sluggish ion/electron kinetics. Here a combination technique is reported by systematically optimizing the porous and spherical morphology, crystal structure, and surface decoration of mesoporous Cu 2+ -doped TiNb 2 O 7 microspheres to enhance the electrochemical Li + storage performance and stability simultaneously. The Cu 2+ dopants preferentially replace Ti 4+ in crystal lattices, which decreases the Li + diffusion barrier and increases the electronic conductivity, as confirmed by density functional theory (DFT) calculation and demonstrated by diverse electrochemical characterizations. The successful Cu 2+ doping significantly reduces the lattice expansion coefficient from 7.26% to 4.61% after Li + insertion along the b-axis of TiNb 2 O 7 , as visualized from in situ and ex situ XRD analysis. The optimal 5% Cu 2+ -doped TiNb 2 O 7 with surface coating of N-doped carbon exhibits significantly enhanced specific capacity and rate and cyclic performances in both half- and full-cell configurations, demonstrating an excellent electrochemical behavior for fast-charging LIB applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Insight Into Sulfur‐Containing Additive to Boost Anti‐Oxidation Ability of the Ether‐Based Electrolyte for Sodium‐Ion Full Batteries

Ether-based electrolytes are considered as promising candidates for sodium-ion batteries (SIBs) due to their high ionic conductivity and good compatibility with hard carbon (HC) anode. However, they suffer from poor anti-oxidative ability with unstable cathode electrolyte interface, inducing successive electrolyte decomposition and rapid capacity fading. Herein, the sulfur-containing additive (1,3-propanediol cyclic sulfate, PCS) is introduced to boost the stability of the electrode-electrolyte interface (EEI) in ether-based electrolyte. PCS largely participates in the inner Na + sheath, causing more diglyme (G2) molecules and fewer PF 6 - anions to occupy the inner Na + solvation sheath, avoiding the decomposition of G2 molecules at high operation voltage. Moreover, PCS is beneficial for simultaneously constructing thin and robust sulfur-containing EEI on both Prussian blue (PB) cathode and HC anode, maintaining the structural stability of PB and alleviating the dissolution of transition metals. These enable PB||HC pouch cells to deliver a capacity retention of 60.3% after 400 cycles, significantly higher than the 32.1% in PCS-free electrolytes. In conclusion, this work discloses the underlying mechanism of PCS to evoke the anti-oxidation ability of ether-based electrolyte and provides a promising method for realizing advanced sodium-ion full cells.

anti-oxidation ability↗
DOE OSTI2014

Phase stability and defect physics of a ternary ZnSnN(2) semiconductor: first principles insights.

First-principles calculations show that ZnSnN2 has a very small formation enthalpy, and the donor defects such as SnZn antisites and ON impurities have high concentration, making the material degenerately n-type, which explains the observed high electron concentration. ZnSnN2 can be regarded as a new material that combines a metal-like conductivity with an optical bandgap around 2 eV.

Chen, Shiyou↗
DOE OSTI2021

New Insights into the High‐Performance Black Phosphorus Anode for Lithium‐Ion Batteries

Abstract Black phosphorus (BP) is a promising anode material in lithium‐ion batteries (LIBs) owing to its high electrical conductivity and capacity. However, the huge volume change of BP during cycling induces rapid capacity fading. In addition, the unclear electrochemical mechanism of BP hinders the development of rational designs and preparation of high‐performance BP‐based anodes. Here, a high‐performance nanostructured BP–graphite–carbon nanotubes composite (BP/G/CNTs) synthesized using ball‐milling method is reported. The BP/G/CNTs anode delivers a high initial capacity of 1375 mA h g −1 at 0.15 A g −1 and maintains 1031.7 mA h g −1 after 450 cycles. Excellent high‐rate performance is demonstrated with a capacity of 508.1 mA h g −1 after 3000 cycles at 2 A g −1 . Moreover, for the first time, direct evidence is provided experimentally to present the electrochemical mechanism of BP anodes with three‐step lithiation and delithiation using ex situ X‐ray diffraction (XRD), ex situ X‐ray absorption spectroscopy (XAS), ex situ X‐ray emission spectroscopy, operando XRD, and operando XAS, which reveal the formation of Li 3 P 7 , LiP, and Li 3 P. Furthermore, the study indicates an open‐circuit relaxation effect of the electrode with ex situ and operando XAS analyses.

Li, Minsi↗
DOE OSTI2023

Iridescence from Total Internal Reflection at 3D Microscale Interfaces: Mechanistic Insights and Spectral Analysis

An experimental investigation and the optical modeling of the structural coloration produced from total internal reflection interference within 3D microstructures are described. Ray-tracing simulations coupled with color visualization and spectral analysis techniques are used to model, examine, and rationalize the iridescence generated for a range of microgeometries, including hemicylinders and truncated hemispheres, under varying illumination conditions. An approach to deconstruct the observed iridescence and complex far-field spectral features into its elementary components and systematically link them to ray trajectories that emanate from the illuminated microstructures is demonstrated. The results are compared with experiments, wherein microstructures are fabricated with methods such as chemical etching, multiphoton lithography, and grayscale lithography. Microstructure arrays patterned on surfaces with varying orientation and size lead to unique color-traveling optical effects and highlight opportunities for how total internal reflection interference can be used to create customizable reflective iridescence. The findings herein provide a robust conceptual framework for rationalizing this multibounce interference mechanism and establish approaches for characterizing and tailoring the optical and iridescent properties of microstructured surfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2024

In Situ Insights into Cathode Calcination for Predictive Synthesis: Kinetic Crystallization of LiNiO 2 from Hydroxides

Abstract Calcination is a solid‐state synthesis process widely deployed in battery cathode manufacturing. However, its inherent complexity associated with elusive intermediates hinders the predictive synthesis of high‐performance cathode materials. Here, correlative in situ X‐ray absorption/scattering spectroscopy is used to investigate the calcination of nickel‐based cathodes, focusing specifically on the archetypal LiNiO 2 from Ni(OH) 2 . Combining in situ observation with data‐driven analysis reveals concurrent lithiation and dehydration of Ni(OH) 2 and consequently, the low‐temperature crystallization of layered LiNiO 2 alongside lithiated rocksalts. Following early nucleation, LiNiO 2 undergoes sluggish crystallization and structural ordering while depleting rocksalts; ultimately, it turns into a structurally‐ordered layered phase upon full lithiation but remains small in size. Subsequent high‐temperature sintering induces rapid crystal growth, accompanied by undesired delithiation and structural degradation. These observations are further corroborated by mesoscale modeling, emphasizing that, even though calcination is thermally driven and favors transformation towards thermodynamically equilibrium phases, the actual phase propagation and crystallization can be kinetically tuned via lithiation, providing freedom for structural and morphological control during cathode calcination.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Insights into the Mechanism of Chiral‐Induced Spin Selectivity: The Effect of Magnetic Field Direction and Temperature

Chiral oligopeptide monolayers are adsorbed on a ferromagnetic surface and their magnetoresistance is measured as a function of the angle between the magnetization of the ferromagnet and the surface normal. These measurements are conducted as a function of temperature for both enantiomers. The angle dependence is found to follow a changing trend with a period of 360°. Quantum simulations reveal that the angular distribution can be obtained only if the monolayer has significant effective spin orbit coupling (SOC), that includes contribution from the vibrations. The model shows that SOC only in the leads cannot reproduce the observed angular dependence. The simulation can reproduce the experiments if it included electron–phonon interactions and dissipation.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Insights into the Oxidant/Polymer Interfacial Growth of Vapor Phase Polymerized PEDOT Thin Films

Abstract The vapor phase polymerization (VPP) technique is used to produce thin films of poly(3,4‐ethylenedioxythiopene) (PEDOT) in which the Fe(III)Tosylate oxidant is altered. The oxidant is changed with the addition of an amphiphilic co‐polymer having different molecular weights, namely 2800 Da. and 5800 Da. Resulting PEDOT films produce conductivities of ≈1500 and ≈3000 S cm −1 respectively. Small angle X‐ray diffraction (SA‐XRD) indicates that the oxidant incorporating the larger molecular weight co‐polymer possesses ordered structure and that this in turn helps “template” the PEDOT during film formation. The structure and composition of the bottom (i.e. initial film formation) and top (i.e. final film formation) PEDOT surfaces are studied using surface sensitive analytical techniques; small angle X‐ray diffraction (SA‐XRD), ultraviolet photoelectron spectroscopy (UPS), 2D grazing incidence X‐ray diffraction (2D‐GIXD), metastable induced electron spectroscopy (MIES) and neutral impact collision ion scattering spectroscopy (NICISS). The results indicate that the increase in conductivity using the larger molecular weight co‐polymer additive is due to the film having larger lamella‐ and π‐stacking regions in addition to doping levels which remain unchanged throughout film formation. These conclusions are further supported by results obtained on a model PEDOT:Tosylate system using density functional theory (DFT) calculations.

Sharma, Anirudh↗
DOE OSTI2025

Mechanistic Insights into the Surface Instabilities of TiNb 2 O 7, a High‐Power Li‐Ion Anode

TiNb 2 O 7 (TNO) is a promising Li-ion battery anode for high-power applications, such as implantable medical devices and heavy-duty equipment. Hailed as being safe due to its elevated operating potential near 1.6 V, TNO has long been assumed to be highly stable in the carbonate-based electrolytes used in Li-ion batteries. Herein, all mechanisms occurring at the surface of both TNO and Nd-doped TNO are identified, and both materials in fact show significant gassing. CO 2 is even released at open circuit conditions, demonstrating the poor chemical stability of the material in the electrolyte even prior to battery operation. Such extreme instability is a critical safety concern. In addition, it was found that Ti dissolves from the surface of TNO particles at low voltage (below 1.4 V vs Li), and in fact deposits on the counter electrode. Ti further inside TNO particles then diffuses to the Ti-poor surface during discharge. Partial carbon-coating as a mitigating measure has also been tested and found to exacerbate these processes. The findings identify novel reactions occurring within TNO, and clearly highlight the need to stabilize the surfaces of TNO in order to prevent such aggressive deterioration at the surface of the particles.

25 ENERGY STORAGE↗