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NASA NTRS2014

Investigation of Structure and Transport in Li-Doped Ionic Liquid Electrolytes: [pyr14][TFSI], [pyr13][FSI] and [EMIM][BF4]

Ionic liquid electrolytes have been proposed as a means of improving the safety and cycling behavior of advanced lithium batteries; however, the properties of these electrolytes under high lithium doping are poorly understood. Here, we employ both polarizable molecular dynamics simulation and experiment to investigate the structure, thermodynamics and transport of three potential electrolytes, N-methyl-Nbutylpyrrolidinium bis(trifluoromethylsufonyl)imide ([pyr14][TFSI]), N- methyl-Npropylpyrrolidinium bis(fluorosufonyl)imide ([pyr13][FSI]), and 1-ethyl-3-- methylimidazolium boron tetrafluoride ([EMIM][BF4]), as a function of Li-salt concentration and temperature. Structurally, Li(+) is shown to be solvated by three anion neighbors in [pyr14][TFSI] and four anion neighbors in both [pyr13][FSI] and [EMIM][BF4], and at all levels of x(sub Li) we find the presence of lithium aggregates. Furthermore, the computed density, diffusion, viscosity, and ionic conductivity show excellent agreement with experimental data. While the diffusion and viscosity exhibit a systematic decrease and increase, respectively, with increasing x(sub Li), the contribution of Li(+) to ionic conductivity increases until reaching a saturation doping level of x(sub Li) is approximately 0.10. Comparatively, the Li(+) conductivity of [pyr14][TFSI] is an order of magnitude lower than that of the other liquids, which range between 0.1 - 0.3 mS/cm. The differences in Li(+) transport are reflected in the residence times of Li(+) with the anions, which are revealed to be much larger for [pyr14][TFSI] (up to 100 ns at the highest doping levels) than in either [EMIM][BF4] or [pyr13][FSI]. Finally, we comment on the relative kinetics of Li(+) transport in each liquid and we present strong evidence for transport through anion exchange (hopping) as opposed to the net motion of Li(+) with its solvation shell (vehicular).

lithium batteries↗

DOE OSTI2025

Chemical Reactor Network Modeling of Ammonia Rich-Quench-Lean Combustion Using a Partially Stirred Reactor Approach

Ammonia is a promising alternative to hydrogen with high energy density and favorable storage and transport characteristics. However, low flammability and a propensity for high nitrogen oxide (NO x ) emissions make direct utilization challenging. Recently, two-stage rich-quench-lean (RQL) combustion strategies have shown promise in achieving low NO x emissions with ammonia. In this approach, the rich stage serves to oxidize a portion of the fuel while thermally decomposing as much of the remaining ammonia as possible, generating hydrogen. In the second (lean) stage, air is rapidly introduced, burning out the hydrogen and residual ammonia. Two-stage RQL combustion of ammonia has been investigated in the open literature both experimentally and numerically. In general, idealized chemical reactor network (CRN) models predict NO x concentrations below those of 2D/3D computational fluid dynamics models and experiments. The primary drivers of these discrepancies may be largely attributed to finite rate mixing nonadiabatic operation. The typical CRN model is comprised of a perfectly-stirred-reactor (PSR), followed by a plug-flow-reactor (PFR), meant to represent the flame, and postflame zones, respectively. In the two-stage RQL approach two PSR-PFR networks are arranged sequentially, corresponding to the rich and lean stages, with secondary air injection in between. In the authors' past work, this arrangement has demonstrated the significant sensitivity of exit NO x to the rich stage equivalence ratio, while the amount of secondary air injection was shown to be less critical. In this paper, the CRN model is extended to (1) include the impacts of heat loss and (2) utilize a partially-stirred-reactor (PaSR) approach to study the impacts of mixing on emissions performance. Varying amounts of heat loss are applied to the rich relaxation zone to understand emissions performance and changes to optimization of equivalence ratio and residence time. Premixed and nonpremixed configurations are considered in the rich stage PaSR, with varying degrees of mixing intensity to study the interaction between mixing, transport, and kinetic timescales. Critically, the impact of mixing between hot products and secondary air injection is studied to understand practical injector needs. Results show unburnt ammonia leaving the rich stage as a primary contributor to NO x emissions – driven both by increased heat loss and reduced mixing rates. Furthermore, heat losses have been shown to create conditions that are conducive to increased N 2 O formation in the lean stage. In conclusion, the results of this study will be considered in the context of developing optimized two-stage RQL combustors for ammonia.

Combustion↗

NASA NTRSDate not supplied

Dynamic Force Reconstruction of Transient Flap Control Force Experiments in a Hypersonic Wind Tunnel

This work details the design of a sliced-cone model with a flap embedded within the slice. The flap is controlled by a fast acting servo to simulate a control force of a hypersonic vehicle. Design considerations such as sensor placement, expected loading, servo arm selection, and cavity temperatures are detailed in this work. Such a design imparts a dynamic response of the test article and as such, dynamic force measurement methodologies are required to reconstruct the control forcing. Three methods are of particular interest: the Sum of Weighted Accelerations Technique, Time Domain Deconvolution Method, and Frequency Domain Inverse Method. Novel versions of each method have been applied to this dataset to improve the reconstruction accuracy.

dynamic balance↗

NASA NTRSDate not supplied

Dynamic Force Reconstruction of Transient Flap Control Force Experiments in a Hypersonic Wind Tunnel

dynamic balance↗

DOE OSTI2018

Comparative studies of glycolytic pathways and channeling under in vitro and in vivo modes

This study constructed cell‐free glycolytic enzyme systems and compared them to their in vivo functions in Escherichia coli . Under in vitro conditions, flux regulation followed enzyme concentrations and kinetics. In E. coli, only one of the isozymes of phosphofructokinase (PfkA) and fructose‐bisphosphate aldolase (FbaA) facilitate Embden‐Meyerhof‐Parnas (EMP) flux, but under in vitro assays, these isozymes were interchangeable. Additionally, in vitro introduction of the Entner–Doudoroff (ED) pathway improved glycolysis rates, while in vivo overexpression of the ED pathway could not capture significant flux unless its phosphotransferase system (PTS) was knocked out. Lastly, in vivo dynamic 13 C‐experiments revealed that the labeling order of EMP pathway intermediates was not strictly cascade, indicating intracellular metabolites were not well mixed. These enigmatic observations cannot be fully explained by thermodynamics or substrate level regulations. This article supports the long‐time conjecture that EMP enzymes are channeled, and the PTS may be an anchor point to initiate enzyme assemblies. © 2018 American Institute of Chemical Engineers AIChE J , 65: 483–490, 2019

Abernathy, Mary H.↗

DOE OSTI2018

Experimental warming advances phenology of groundlayer plants at the boreal‐temperate forest ecotone

Premise of the Study Changes to plant phenology have been linked to warmer temperatures caused by climate change. Despite the importance of the groundlayer to community and forest dynamics, few warming experiments have focused on herbaceous plant and shrub phenology. Methods Using a field study in Minnesota, United States, we investigated phenological responses of 16 species to warming over five growing seasons (2009–2013) at two sites, under two canopy covers, and in three levels of simultaneous above‐ and belowground warming: ambient temperature, ambient +1.7°C and ambient +3.4°C. We tested whether warming led to earlier phenology throughout the growing season and whether responses varied among species and years and depended on canopy cover. Key Results Warming extended the growing season between 11–30 days, primarily through earlier leaf unfolding. Leaf senescence was delayed for about half of the species. Warming advanced flowering across species, especially those flowering in August, with modest impacts on fruit maturation for two species. Importantly, warming caused more than half of the species to either converge or diverge phenologically in relation to each other, suggesting that future warmed climate conditions will alter phenological relationships of the groundlayer. Warm springs elicited a stronger advance of leaf unfolding compared to cool spring years. Several species advanced leaf unfolding (in response to warming) more in the closed canopy compared to the open. Conclusions Climate warming will extend the growing season of groundlayer species in the boreal‐temperate forest ecotone and alter the synchrony of their phenology.

Rice, Karen E.↗

DOE OSTI2023

Density Functional Theory Guided Investigation of Ligand‐Induced Neptunyl‐Neptunyl Interactions

Abstract Actinyl‐actinyl interactions are particularly prevalent for the pentavalent neptunyl cation (Np(V)O 2 ) + where these interactions appear either as a T ‐ or D ‐shape (diamond‐shape). T ‐shaped interactions have been previously identified in high concentration Np(V) solutions containing simple anions (NO 3 − , ClO 4 − , Cl − ) whereas D ‐shaped have only been isolated in the solid‐state in the presence of carboxylate ligands. In this study, Density Functional Theory (DFT) calculations were paired with Raman spectroscopy to evaluate the formation of D ‐shaped interactions in the presence of aliphatic (R=H (formate), CH 3 (acetate), CH 2 CH 3 (propionate)) and aromatic (R=C 6 H 5 (benzoate), C 6 H 4 OH (4‐hydroxybenzoate), C 5 H 4 N (isonicotinate)) carboxylate ligands. DFT studies indicate that the Δ G to form hydrated T ‐ and D ‐shaped forms are not spontaneous but become so with the addition of the carboxylate ligands. Raman spectra of the Np(V) carboxylate solutions contained vibrational modes associated with the D ‐shaped interactions, but spectral changes observed over time indicate a dynamic system. Crystallization experiments from the Np(V) carboxylate systems confirmed the presence of D‐ shaped dimers for the aromatic carboxylates, suggesting that the choice of the anion in solution favors actinyl‐actinyl interactions even at low concentrations (≤20 mM) of Np(V).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Assessing free tropospheric quasi-equilibrium for different GCM resolutions using a cloud-resolving model simulation of tropical convection

Abstract This study examines the free-tropospheric quasi-equilibrium at different global climate model (GCM) resolutions using the simulation of tropical convection by a cloud-resolving model during the Tropical Western Pacific International Cloud Experiment. The simulated dynamic and thermodynamic fields within the model domain are averaged over subdomains of different sizes equivalent to different GCM resolutions. These coarse-grained fields are then used to compute CAPE and its change with time, and their relationships with simulated convection. Results show that CAPE change with time is controlled predominantly by variations of thermodynamic properties in the planetary boundary layer for all subdomain sizes ranging from 64 to 4 km. Lag correlation analysis shows that CAPE generation by the free-tropospheric dynamical advection (dCAPE ls ) leads convective precipitation but is in phase with convective mass flux at 600 mb and 500 mb vertical velocity for all subdomain sizes. However, the correlation coefficients and regression slopes decrease as the subdomain size decreases for subdomain sizes smaller than 16 km. This is probably due to increased randomness of convection and more scale-dependence of the relationships when the subdomain size reaches the grey zone. By examining the sensitivity of the relationships of convection with dCAPE ls to temporal scales in different subdomain size, it shows that the quasi-equilibrium between dCAPE ls and convection holds well for timescales of 30 min or longer at all subdomain sizes. These results suggest that the free tropospheric quasi-equilibrium assumption may still be useable even for GCM resolutions in the grey zone.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2017

Deformation response of AgCu interfaces investigated by in situ and ex situ TEM straining and MD simulations

The mechanisms of strain transfer across Ag/Cu interfaces were determined by a combination of in situ and ex situ TEM straining experiments and molecular dynamics simulations. Minimizing the magnitude of the Burgers vector of the residual dislocation generated in the interface was the dominant factor for determining the outcome of dislocation and deformation twin interactions with both non-coherent twin and cube-on-cube interfaces. This included the unexpected finding, due to the loading condition, of deformation twin activation in the Cu layer due to the intersection of deformation twins in Ag with the interface. As a result, deformation twin nucleation in Ag from the non-coherent twin interfaces was also explained by a Burgers vector minimization argument.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Directed energy deposition additive manufacturing of functionally graded Al-W composites

Directed energy deposition using laser heat sources (DED-L) is a metal additive manufacturing method that can be used to fabricate functionally graded materials by feeding multiple powder streams directly into a laser-generated melt pool. Additionally, the composition can be spatially varied by independent control of the materials feed rates. DED-L additive manufacturing is used in this work to create continuously graded Al/W composites that span 0–55 vol% W in Al over length scales from 0.6 to 1.2 mm with individual layers on the order of 0.1 mm and powder particle sizes on the order of 10 µm. The obtained composition and thickness ranges are comparable to those typically achieved using conventional powder metallurgy approaches and enables fabrication of composites to be used as a high impedance graded density impactor (GDI) in dynamic ramp compression experiments to study matter under extreme conditions. DED-L additive manufacturing of a GDI presents an opportunity to reduce GDI fabrication time to less than a day compared to many weeks by conventional methods. It is also possible to scale the deposition by DED-L to essentially unlimited dimensions in the lateral directions, whereas conventional methods become limited.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Insights into mixing of non-isothermal multi-polymer melts for complex plastics recycling

Catalytic recycling or upcycling of plastics is often limited not by catalyst performance, but by transport, arising from highly viscous, non-Newtonian polymer melts. In this work, we develop a reactor-scale framework that integrates rheological measurements, constitutive modeling, computational fluid dynamics (CFD), and experiments to quantify mixing, heat transfer, and dispersion in surrogate hydrocarbon melts representing mixed plastics systems. Temperature- and shear rate-dependent viscosity of low-density polyethylene (LDPE) and high-density polyethylene (HDPE) is measured to create two surrogate polymers (PLD and PHD) that capture the dominant shear-thinning flow behavior while neglecting strong elastic effects, enabling tractable simulation of non-isothermal, polymer-melt mixing using a Carreau-Arrhenius generalized Newtonian framework. Three-dimensional CFD simulations are employed to evaluate impeller performance in PLD using mixing time, cavern volume, thermal uniformity, and interfacial area for regimes in which viscoelastic effects are not dominant. We show that magnetic stir bars commonly used in lab-scale studies produce large thermal gradients (~60 °C) and poor mixing, even under idealized power delivery and polymer flow conditions. In contrast, close-clearance anchor impellers achieve near-isothermal operation, reduce mixing times by up to 5×, and provide >90% active circulation volume. We further demonstrate that, at low pseudo-Deborah number (De*), motor power requirements can be predicted directly from shear rate-dependent rheology using the Carreau-Arrhenius framework, enabling rational selection of operating conditions. Extension to surrogate immiscible multi-polymer systems based on PLD and PHD shows that interfacial area is highly sensitive to operating conditions and impeller design, with coaxial anchor-turbine configurations enhancing dispersion by up to 4 × .

Close-clearance impellers↗

DOE OSTI2021

Rational design of antimicrobial peptides targeting Gram-negative bacteria

Membrane-targeting host antimicrobial peptides (AMPs) can kill or inhibit the growth of Gram-negative bacteria. However, the evolution of resistance among microbes poses a substantial barrier to the long-term utility of the host AMPs. Combining experiment and molecular dynamics simulations, we demonstrate that terminal carboxyl capping enhances both membrane insertion and antibacterial activity of an AMP called P1. Furthermore, we show that a bacterial strain with evolved resistance to this peptide becomes susceptible to P1 variants with either backbone capping or lysine-to-arginine substitutions. Our results suggest that cocktails of closely related AMPs may be useful in overcoming evolved resistance.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Peeling back the layers: Investigating the effects of polyelectrolyte layering on surface structure and stability of oil-in-water nanoemulsions

Layer-by-layer deposition of polyelectrolytes is a useful technique for modifying surface functionalities. For drug delivery systems, alternating layers of biopolymers coat nanoemulsions, which house and protect the cargo until the time and destination of delivery. In this report we investigate molecular factors contributing to the stability and interfacial properties of nanoemulsions prepared by a co-adsorption of polymers poly(styrene sulfonate) and polyethylenimine (PEI), and surfactant dodecyltrimethylammonium bromide. We hypothesize the interplay between electrosteric and hydrophobic effects upon multi-polymer co-adsorption contributes to both macroscopic and molecular-level interfacial properties of nanoemulsions. To probe interfacial layering properties, we use vibrational sum frequency scattering spectroscopy with ζ -potential measurements to determine the adsorptive behavior and molecular conformational arrangement of the polymer layers. Complementing these interfacial studies are dynamic light scattering experiments measuring the nanoemulsion size distribution and polydispersity index over a 30-day period. Our light scattering, ζ -potential, and spectroscopic results of the nanoemulsion surface show that the duration of droplet stability and the degree of molecular orientation of adsorbed polymers can be tuned by surfactant concentration, PEI concentration, and pH. These results illustrate how molecular surface properties of multi-polymer coated nanoemulsions contribute to synergistic effects and droplet stability, enabling advancements in applications surrounding biopharmaceuticals, cosmetics, and food sciences.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

How alkyl branching shapes structure in imidazolium and pyrrolidinium NTf 2 ionic liquids

High-energy X-ray scattering experiments and molecular dynamics (MD) simulations were carried out on ionic liquids (ILs) consisting of 1-alkyl-3-methylimidazolium and 1-alkyl-1-methylpyrrolidinium cations. These cations were paired with bis(trifluoromethylsulfonyl)amide anions and identical alkyl tails were used for both cationic species. The goal of this work is to investigate how the nanoscale structure of the ionic liquid changes with the length and with the degree of branching of the alkyl tail, for ILs having a common anion. We investigate spatial correlations in the intermolecular region, focusing on the intrinsic charge-charge interactions that characterize all ionic liquids, as well as the nanoscale domain segregation that is present in IL species with significant nonpolar components.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Mineral scaling on brass and aluminum surfaces with a range of wettability

Crystallization fouling, or mineral scaling, is fundamental to various surfaces in energy and environmental applications. This paper considers, for the first time, a systematic investigation of scaling of nonwetting aluminum and brass surfaces relative to their bare counterparts. Metallic surfaces with a range of nonwetting characteristics from hydrophilic to superhydrophobic and lubricant infused surfaces were fabricated using a facile etching method. Systematic dynamic flow scaling experiments are conducted on the six different surface types at three flow levels and two temperature levels. The interactive effects of the different parameters are analyzed relative to their correspondence to the nucleation theory. The study reveals that nonwetting metallic superhydrophobic or hydrophobic surfaces reduce fouling by over 50% compared to bare counterparts. Further, lubricant infused metallic surfaces demonstrate superior anti-scaling performance by over 60% and up to 90% fouling reduction. The study is the first to present fundamental insights into the engineering and anti-scaling performance of nonwetting brass and aluminum surfaces.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Modes of strain accommodation in Cu-Nb multilayered thin film on indentation and cyclic shear

Two-phase layered thin films with a high density of semi-coherent interfaces exhibit excellent mechanical properties and thermal stability. Here, in this study, a magnetron-sputtered Cu-Nb dual-layered thin film (~500 nm for Cu and ~150 nm for Nb) having an amorphous interface between Cu and Nb with a high density of aligned growth twins in Cu is subjected to severe surface deformation. The material is loaded using indentation and cyclic shear under tribological testing. The strain accommodation in the subsurface microstructure after deformation varies based on the local structure and deformation mode. Grain refinement and crack formations in the stressed region of the Nb layer and localized crystallization of the amorphous interface are observed after indentation and scratch testing. Pronounced detwinning of growth twins in the Cu layer under the cyclic shear strain leaves large dislocations sites and loops which are observed both by high-resolution transmission electron microscopy and experiment-guided molecular dynamic (MD) simulations. Our simulations provided insights into understanding the pathway for the detwinning process under cyclic shear loading.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Mechanisms of Three-Dimensional Solid-Phase Epitaxial Crystallization of Strontium Titanate

Strontium titanate (SrTiO 3 , STO) is a complex metal oxide with a cubic perovskite crystal structure. Due to its easily described and understood crystal structure in the cubic phase, STO is an ideal model system for exploring the mechanistic details of solid-phase epitaxy (SPE) in complex oxides. SPE is a crystallization approach that aims to guide crystal growth at low homologous temperatures to achieve targeted microstructures. Beyond planar thin films, SPE can also exploit the addition of a chemically inert, noncrystallizing, amorphous obstacle in the path of crystallization to generate complex three-dimensional structures. The introduction of this mask fundamentally alters the SPE process, inducing a transition from two- to three-dimensional geometries and from vertical to lateral crystal growth under the influence of the crystal/mask/amorphous boundary. Using a combination of molecular dynamics simulations and experiments, we identify several unique phenomena in the nanoscale growth behaviors in both conventional (unmasked) and masked SPE. Examining conventional SPE of STO, we find that crystallization at the interface is strongly correlated to, and potentially driven by, density fluctuations in the region of the amorphous STO near the crystalline/amorphous interface with a strong facet dependence. In the masked case, we find that the crystalline growth front becomes nonplanar near contact with the mask. We also observe a minimum vertical growth requirement prior to lateral crystallization. Both phenomena depend on the relative bulk and interfacial free energies of the three-phase (crystal/mask/amorphous) system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Interfacial Hydrophilicity Controls Mineral Transformation Outcomes for Enstatite and Amorphous MgSiO 3

Subsurface injection of carbon dioxide (CO 2 ) into mafic-ultramafic rocks for permanent storage via mineralization is being studied to reduce emissions. Here, we investigated the carbonation products of enstatite (MgSiO 3 ) to assess its efficiency in sequestering CO 2 for safe and permanent storage as carbonate minerals. This was accomplished by conducting variable temperature carbonation reactions with samples of differing crystallinities and surface chemistries. Reaction progress was monitored utilizing in situ X-ray diffraction, and the presence of carbonate products was confirmed using additional techniques, such as thermogravimetric analysis coupled with mass spectrometry and scanning electron microscopy with energy dispersive spectrometry. Our results show that crystalline enstatite produces small amounts of the anhydrous form of MgCO 3 (magnesite), while amorphous MgSiO 3 , which was used to simulate mafic glass, more readily converts to the hydrated/hydroxylated hydromagnesite [Mg 5 (CO 3 ) 4 (OH) 2 ·4H 2 O]. These results, supplemented with dynamic vapor sorption experiments, suggest that surface properties play a significant role in the pathway and degree of carbonation. These developments concerning the reactivity of CO 2 with reactive mafic phases will help further our understanding of the reactivity of these mafic-ultramafic minerals with implications for permanent carbon storage and other subsurface engineering scenarios involving reactive reservoirs.

basalt↗