Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “simple”

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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Simple and Accurate Determination of Reactivity Ratios Using a Nonterminal Model of Chain Copolymerization

We propose a new method for the determination of reactivity ratios based on a nonterminal model of copolymerization kinetics. Within the context of this model, we derive simple, reactivity-ratio-dependent expressions whose solution relies solely on monomer consumption information spanning the full range of conversion. Utilizing this method, reactivity ratios are obtained for the aluminum chelate-catalyzed copolymerization of phenyl glycidyl ether and allyl glycidyl ether (r PGE = 1.56 ± 0.01 and rA GE = 0.66 ± 0.03) with monomer consumption monitored by in situ 1H NMR spectroscopy. Additionally, this approach is applied to experimental data extracted from the literature for other copolymerization systems encompassing a range of monomer types (styrenics, isoprene, lactones, lactide, and other cyclic ethers) and polymerization type (anionic, coordination, and zwitterionic) to obtain reactivity ratios under the mechanistic assumption of nonterminal model copolymerization kinetics. We present the nonterminal model of copolymerization as the first method that should be utilized before more complex frameworks (e.g., terminal or penultimate model of chain copolymerization) are used to understand copolymerization kinetics.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Estimating Precommercial Heterogeneous Catalyst Price: A Simple Step-Based Method

Developers of novel catalysts often have limited access to information on the costs of their catalytic materials. The R&D and commercialization decisions made by these researchers would benefit from cost estimates that are accurate and directly comparable to the prices of incumbent catalytic materials, but developing such estimates requires detailed knowledge of industrial synthesis methods and their costs. In order to address one critical part of this need for cost information, namely, the capital and operating costs of using catalyst manufacturing process equipment, a simple and researcher-accessible 'step method' is described herein. This method is based on the estimating techniques that contract manufacturers of industrial catalysts use to develop price quotes for their services. It allows the development of an estimate of catalyst synthesis costs by selection of individual processing steps from a list. Data and methods to allow estimation of processing cost via the step method are provided for synthesis quantities of 1-1000 tons. Price estimates for three example materials, including Pt/C, Ni/Al 2 O 3 , and fluid catalytic cracking catalysts, are described in detail and shown to compare favorably (within +/-20%) with market prices for those materials. Lastly, the step method is placed in the context of a forthcoming free and publicly available catalyst cost estimation tool that will incorporate raw materials pricing, dedicated catalyst plants for higher-volume syntheses, spent catalyst value, and other features.

09 BIOMASS FUELS↗
DOE OSTI2020

Interfacial Assembly and Jamming of Polyelectrolyte Surfactants: A Simple Route To Print Liquids in Low-Viscosity Solution

Nanoparticle surfactants (NPSs) assembled at the oil-water interface can significantly lower the interfacial tension and be used to structure liquids. However, to realize the three-dimensional printing of one liquid in another, high-viscosity liquids, for example, silicone oil, have been generally used. In this work, we present a simple, low-cost approach to print water in low-viscosity toluene by using a new type of polyelectrolyte surfactant, sodium carboxymethyl cellulose surfactant (CMCS), that forms and assembles at the oil-water interface. The interfacial activity of CMCSs can be enhanced by tuning parameters, such as pH and concentration, and the incorporation of a rigid ligand affords excellent mechanical strength to the resultant assemblies. With CMCS jammed at the interface, liquids can be easily printed or molded to the desired shapes, with biocompatible walls that can be used to encapsulate and adsorb active materials. This study opens a new pathway to generate complex, all-liquid devices with a myriad of potential applications in biology, catalysis, and chemical separation.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Designing Multiscale Porous Metal by Simple Dealloying with 3D Morphological Evolution Mechanism Revealed via X-ray Nano-tomography

Designing materials with multiscale, hierarchical structure is critical to drive the advancement of new technology. Specifically, porous metals with multiscale porosity from nanometer to micrometer sizes would lead to enhanced physical and chemical properties—the micron-sized pores can increase the effective diffusivity of ion transport within the porous media, and the nano-sized pores provide high specific surface area, enabling functionalities that are unique to nanoporous metals. A new ternary precursor alloy selection concept utilizing the different mixing enthalpies is demonstrated in this work for the design of multiscale, bimodal porous copper from a simple, one-step dealloying of Cu–Fe–Al ternary alloy. The nanoporosity in the bimodal porous structure is formed from dealloying of the Cu-rich phase, whereas the microporosity is controlled by dissolving the Fe-rich phase, determined by both the initial Fe particle size and sintering profile. In addition to advancing the materials design method, the multiscale pore formation during dealloying was directly visualized and quantified via an interrupted in situ synchrotron X-ray nano-tomography. The 3D morphological analysis on tortuosity showed that the presence of the microporosity can compensate the increase of the diffusion path length due to nanoporosity, which facilitates diffusion within the porous structure. Altogether the focus of the work is to introduce a new strategy to design multiscale porous metals with enhanced transport properties, and sheds light on the fundamental mechanisms on the 3D morphological evolution of the system using advanced synchrotron X-ray nano-tomography for future materials development and applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A Simple Halogen-Free Magnesium Electrolyte for Reversible Magnesium Deposition through Cosolvent Assistance

Rechargeable Mg batteries are one of the most investigated polyvalent-metal storage batteries owing to the increased safety associated with the nondendritic nature of Mg electrodeposition, high volumetric capacity, and low cost. To realize the commercial applications of Mg batteries, there are still a number of challenges remaining unsolved, in particular, the lack of halogen free Mg electrolytes, as the use of the halogens remains a major limiting factor to achieving high voltage cathodes. The research presented here introduces an innovative approach to prepare a halogen-free Mg-based electrolyte in a simple, nonsynthetic method that can plate and strip Mg reversibly. Results suggest that by introducing a secondary amine cosolvent the magnesium bis(trifluoromethanesulfonyl)imide (Mg(TFSI) 2 ) salt can be easily dissolved into a wide array of polar but aprotic ether solvents. A systematic structural investigation of a representative Mg(TFSI) 2 electrolyte in the cosolvent systems with the secondary amine was performed using pair distribution function (PDF) analysis, single crystal diffraction analysis, and NMR. The experimental atomic scale understanding reveals an ion pair structure of Mg 2+ coordinated with six oxygen donors from the bis(trifluoromethanesulfonyl)imide (TFSI) anions and the THF solvent located in the first solvation shell. The as-formed neutral ion pair structure acts as the active component for reversible Mg deposition. We believe this new route of preparing Mg electrolytes can extend the current understanding of Mg electrolyte functionality for rechargeable Mg batteries and offers more guidance for the future electrolyte design.

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

A Simple Bond-Additivity Model Explains Large Decreases in Heats of Adsorption in Solvents Versus Gas Phase: A Case Study with Phenol on Pt(111) in Water

Previously, we reported the low-coverage heat of adsorption of phenol on Pt(111) facets of a Pt wire in aqueous phase to be approximately 21 kJ/mol (relative to aqueous phenol) on the basis of measurements of the adsorption equilibrium constant. This is much smaller than the heat we reported for gas-phase phenol adsorption at this same low coverage on single-crystal Pt(111) under ultrahigh vacuum (200 kJ/mol) on the basis of adsorption calorimetry measurements. Here we quantitatively analyze the individual contributions that give rise to this 179 kJ/mol difference using a simple pairwise bond-additivity model, taking advantage of experimental data from the literature to estimate the bond energies. The dominant contribution to the lowering in heat when phenol is adsorbed in water is the energy cost to break the strong bond of liquid water to Pt(111) (~116 kJ per mole of phenol area). The water–phenol bonding is lost on one face of the phenol, and this costs ~50 kJ/mol, but this is nearly compensated by the new water–water bonding (~53 kJ/mol of phenol area). The results indicate that the intrinsic bond energy between phenol and Pt(111) is not very different in the gas versus the aqueous phase, provided one takes into consideration the expectation that water forces phenol into islands of high local coverage even at low average coverage (for the same reason that phenol has limited solubility in water). Furthermore, this explains the lack of a strong coverage dependence in the heat of adsorption when it is measured in aqueous phase, whereas it decreases by ~57 kJ/mol with coverage when it is measured in gas phase. This bond-additivity analysis presented here can be easily generalized to other adsorbates, surfaces, and solvents. It clarifies why catalysis with molecules such as phenol which have very strong bonding to Pt-group metals can proceed rapidly at room temperature in liquid solvents such as water but would never proceed in the gas phase at room temperature due to irreversible site poisoning.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Emergent Behavior at the Calcite–Water Interface during Reactive Transport in a Simple Microfluidic Channel

Geochemical reactive transport processes in natural mineral-fluid systems may produce a wide array of emergent phenomena that are difficult to predict from basic principles and to reproduce in model systems. In this study, we present experimental results obtained from a simple microfluidic system with which we explored the consequences of reacting the calcite (104) cleavage surface with an acidic Pb-bearing solution (pH = 3.5, [Pb] total = 5 mM) as a function of flow rate. This system is relevant to passive remediation systems for Pb-rich acid mine drainage. We observed periodic banding in the amounts of Pb sorption at flow velocities ≥ 926 μm s -1 , where the band spacing was spatially correlated with the amount of calcite dissolution and the development of micropyramidal topography on the calcite (104) surface. The equivalent coverage of Pb deposited in these Pb-rich bands was at least several monolayers per unit cell, yet there was no evidence for precipitation of any secondary Pb phase implying incorporation of Pb within the near-surface calcite lattice. We also observed spatial variations in nucleation and growth of euhedral secondary Pb-carbonate minerals hydrocerusite and cerussite at flow rates ≤ 278 μm s -1 ,. These findings demonstrate potential for exploiting the rich phenomenology afforded by the interplay among transport phenomena and chemical kinetics in experimental systems designed to yield deeper insights into geochemical self-organization.

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

Simple, benign, aqueous-based amination of polycarbonate surfaces

Here we report a simple, safe, environmentally-friendly aqueous method that uses diamines to functionalize a polycarbonate surface with amino groups. We demonstrate the ability of this facile method to serve as a foundation upon which other functionalities may be attached, including anti-fouling coatings and oriented membrane proteins. The use of water as the solvent for the functionalization ensures that solvent induced swelling does not affect the optical or mechanical properties of the polycarbonate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Extended Interfacial Stability through Simple Acid Rinsing in a Li-Rich Oxide Cathode Material

Layered Li-rich Ni, Mn, Co (NMC) oxide cathodes in Li-ion batteries provide high specific capacities (>250 mAh/g) via O-redox at high voltages. However, associated high-voltage interfacial degradation processes require strategies for effective electrode surface passivation. Here, we show that an acidic surface treatment of a Li-rich NMC layered oxide cathode material leads to a substantial suppression of CO 2 and O 2 evolution, ~90% and ~100% respectively, during the first charge up to 4.8 V vs. Li +/0 . CO 2 suppression is related to Li 2 CO 3 removal as well as effective surface passivation against electrolyte degradation. This treatment does not result in any loss of discharge capacity and provides superior long-term cycling and rate performance compared to as-received, untreated materials. We also quantify the extent of lattice oxygen participation in charge compensation (“O-redox”) during Li + removal by a novel ex-situ acid titration. Our results indicate that the peroxo-like species resulting from O-redox originate on the surface at least 300 mV earlier than the activation plateau region around 4.5 V. X-ray photoelectron spectra and Mn -L X-ray absorption spectra of the cathode powders reveal a Li + deficiency and a partial reduction of Mn ions on the surface of the acid-treated material. More interestingly, although the irreversible oxygen evolution is greatly suppressed through the surface treatment, our O K-edge resonant inelastic X-ray scattering shows the lattice O-redox behavior largely sustained. The acidic treatment, therefore, only optimizes the surface of the Li-rich material and almost eliminates the irreversible gas evolution, leading to improved cycling and rate performance. This work therefore presents a simple yet effective approach to passivate cathode surfaces against interfacial instabilities during high-voltage battery operation.

25 ENERGY STORAGE↗
DOE OSTI2018

Spacecraft-charging mitigation of a high-power electron beam emitted by a magnetospheric spacecraft: Simple theoretical model for the transient of the spacecraft potential

A spacecraft-charging mitigation scheme necessary for the operation of a high-power electron beam in the low-density magnetosphere is analyzed. The scheme is based on a plasma contactor, i.e. a high-density charge-neutral plasma emitted prior to and during beam emission, and its ability to emit high ion currents without strong space-charge limitations. A simple theoretical model for the transient of the spacecraft potential and contactor expansion during beam emission is presented. The model focuses on the contactor ion dynamics and is valid in the limit when the ion contactor current is equal to the beam current. The model is found in very good agreement with Particle-In-Cell simulations over a large parametric study that varies the initial expansion time of the contactor, the contactor current and the ion mass. The model highlights the physics of the spacecraft-charging mitigation scheme, indicating that the most important part of the dynamics is the evolution of the outermost ion front which is pushed away by the charge accumulated in the system by the beam. The model can be also used to estimate the long-time evolution of the spacecraft potential. For a short contactor expansion (0.3 or 0.6 ms Helium plasma or 0.8 ms Argon plasma, both with 1 mA current) it yields a peak spacecraft potential of the order of 1-3 kV. This implies that a 1-mA relativistic electron beam would be easily emitted by the spacecraft.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Simple Hybrid Sea Ice Nudging Method for Improving Control Over Partitioning of Sea Ice Concentration and Thickness

Abstract To assess the effect of ocean‐atmosphere coupling in the climate response to forced sea ice loss, the Polar Amplification Model Intercomparison Project protocol includes centennial coupled atmosphere‐ocean general circulation model simulations with imposed sea ice loss. The protocol, which specifies sea ice concentration and thickness distribution targets, does not prescribe a method for achieving them. Although different methods for imposing sea ice loss (or growth) in models have been documented, testing of the method‐dependence of the resulting climate responses has been limited. Achieving the targeted sea ice state has proven to be challenging using the so‐called ghost‐flux nudging method, which induces ice melt from below, as this method does not constrain the partitioning between thickness and concentration. We propose, describe and test a simple method that combines the advantages of direct sea ice nudging and ghost‐flux nudging. The hybrid nudging method better captures the partitioning between thickness and concentration while conserving total water content. We document how this novel sea ice constraining method reaches specific targets, enhances surface turbulent heat flux responses to sea ice loss, and induces tropospheric warming for both polar regions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Horizontal Resolution Sensitivity of the Simple Convection-Permitting E3SM Atmosphere Model in a Doubly-Periodic Configuration

We develop a doubly periodic version of the Simple Convection-Permitting E3SM Atmosphere Model (SCREAM) to provide an efficient configuration for this global convection permitting model (GCPM), akin to a single column model often found in conventional general circulation models. The design details are explained, in addition to the extensive case library associated with the doubly periodic SCREAM (DP-SCREAM) configuration. We demonstrate that doubly periodic cloud resolving models are useful tools to explore the horizontal resolution sensitivity of GCPMs, in addition to replicating biases seen in the global models. Using DP-SCREAM, we show that SCREAM exhibits behaviors of a scale aware model as it is able to naturally partition between sub-grid scale (SGS) and resolved vertical transport across the gray zone of turbulence. We show that SCREAM is reasonably scale insensitive when run at resolutions from 1 to 5 km, but can exhibit sensitivity, particularly for the shallow convective regime, when run at resolutions approaching that of large eddy simulations. We conclude that SGS parameterization improvements are likely needed to reduce this scale sensitivity.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

To Exascale and Beyond—The Simple Cloud-Resolving E3SM Atmosphere Model (SCREAM), a Performance Portable Global Atmosphere Model for Cloud-Resolving Scales

The new generation of heterogeneous CPU/GPU computer systems offer much greater computational performance but are not yet widely used for climate modeling. One reason for this is that traditional climate models were written before GPUs were available and would require an extensive overhaul to run on these new machines. In addition, even conventional “high–resolution” simulations don't currently provide enough parallel work to keep GPUs busy, so the benefits of such overhaul would be limited for the types of simulations climate scientists are accustomed to. The vision of the Simple Cloud-Resolving Energy Exascale Earth System (E3SM) Atmosphere Model (SCREAM) project is to create a global atmospheric model with the architecture to efficiently use GPUs and horizontal resolution sufficient to fully take advantage of GPU parallelism. After 5 years of model development, SCREAM is finally ready for use. In this paper, we describe the design of this new code, its performance on both CPU and heterogeneous machines, and its ability to simulate real-world climate via a set of four 40 day simulations covering all 4 seasons of the year.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Evaluating Mean State Cloud Properties in the Simple Cloud‐Resolving E3SM Atmosphere Model (SCREAM)

Accurately simulating clouds remains a key challenge in global climate models, primarily because cloud formation involves sub-grid processes that are parameterized and crudely represented in models. This study examines the performance of DOE's Simple Cloud-Resolving Energy Exascale Earth System (E3SM) Atmosphere Model (SCREAM) in simulating cloud properties and their spatio-temporal distribution by comparing against satellite observations. Two horizontal resolutions of SCREAM (3 and 12 km) are examined, and both depict a realistic spatial structure of mean-state cloud cover but underestimate its global mean magnitude. SCREAM 3 km reasonably reproduces the distribution of mean-state cloud properties across various cloud optical thickness and cloud-top pressure regimes, with performance comparable to CMIP5 and CMIP6 ensemble and marginally outperforming SCREAM 12 km. Still, SCREAM 3 km tends to underpredict low clouds and optically thin clouds, highlighting the need for continued improvement in representing unresolved processes. This study provides a basis for confidence in the representation of clouds in SCREAM, as simulating mean-state clouds is a necessary prerequisite for trusting its cloud responses to changes in aerosols and greenhouse gases.

Geosciences↗
DOE OSTI2025

Simulating Hurricane Katrina in the Simple Cloud‐Resolving E3SM Atmosphere Model v1

Climate models are important tools for advancing understanding and prediction of tropical cyclones (TCs). Traditional global climate models, however, do not have the ability to properly simulate TC intensity due to their coarse horizontal resolution. Regional models can be run at convection‐permitting resolutions, but these models are often strongly influenced by the data used in the lateral boundary forcing, and domain choice can have a large impact on the simulation. Cloud‐resolving global climate models have demonstrated great potential for realism in TC simulations, and in this study we focus specifically on the Simple Cloud‐Resolving Energy Exascale Earth System Model (E3SM) Atmosphere Model (SCREAM) v1 configuration. We evaluate SCREAMv1 against the observational record and the Weather Research and Forecasting (WRF) model run at a convection‐permitting resolution with Hurricane Katrina as our case study. We found that both models produced realistic simulations of Hurricane Katrina. SCREAMv1 demonstrated skill in simulating TC track, size, and intensity, while the model produced an excessive amount of precipitation. In comparison, WRF more accurately simulated TC precipitation and intensity, although the TC wind extent was smaller than the observations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Structural complexity of simple Fe 2 O 3 at high pressures and temperatures

Although chemically very simple, Fe 2 O 3 is known to undergo a series of enigmatic structural, electronic and magnetic transformations at high pressures and high temperatures. So far, these transformations have neither been correctly described nor understood because of the lack of structural data. Here we report a systematic investigation of the behaviour of Fe 2 O 3 at pressures over 100 GPa and temperatures above 2,500 K employing single crystal X-ray diffraction and synchrotron Mössbauer source spectroscopy. Crystal chemical analysis of structures presented here and known Fe(II, III) oxides shows their fundamental relationships and that they can be described by the homologous series nFeO·mFe 2 O 3 . Decomposition of Fe 2 O 3 and Fe 3 O 4 observed at pressures above 60 GPa and temperatures of 2,000 K leads to crystallization of unusual Fe 5 O 7 and Fe 25 O 32 phases with release of oxygen. Lastly, our findings suggest that mixed-valence iron oxides may play a significant role in oxygen cycling between earth reservoirs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Efficient hydrogen evolution in transition metal dichalcogenides via a simple one-step hydrazine reaction

In this study, hydrogen evolution reaction is catalyzed efficiently with precious metals, such as platinum; however, transition metal dichalcogenides have recently emerged as a promising class of materials for electrocatalysis, but these materials still have low activity and durability when compared with precious metals. Here we report a simple one-step scalable approach, where MoO x /MoS 2 core-shell nanowires and molybdenum disulfide sheets are exposed to dilute aqueous hydrazine at room temperature, which results in marked improvement in electrocatalytic performance. The nanowires exhibit ~100 mV improvement in over potential following exposure to dilute hydrazine, while also showing a 10-fold increase in current density and a significant change in Tafel slope. In situ electrical, gate-dependent measurements and spectroscopic investigations reveal that hydrazine acts as an electron dopant in molybdenum disulfide, increasing its conductivity, while also reducing the MoO x core in the core-shell nanowires, which leads to improved electrocatalytic performance.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Simple spatial scaling rules behind complex cities

Although most of wealth and innovation have been the result of human interaction and cooperation, we are not yet able to quantitatively predict the spatial distributions of three main elements of cities: population, roads, and socioeconomic interactions. By a simple model mainly based on spatial attraction and matching growth mechanisms, we reveal that the spatial scaling rules of these three elements are in a consistent framework, which allows us to use any single observation to infer the others. All numerical and theoretical results are consistent with empirical data from ten representative cities. In addition, our model can also provide a general explanation of the origins of the universal super- and sub-linear aggregate scaling laws and accurately predict kilometre-level socioeconomic activity. Our work opens a new avenue for uncovering the evolution of cities in terms of the interplay among urban elements, and it has a broad range of applications.

97 MATHEMATICS AND COMPUTING↗