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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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At least 1,477 records · Page 82
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Comparison of water nanodroplet properties on different graphite-based substrates

The molecular structure and dynamics of water differ considerably at various interfaces. We compare the interfacial water structure–property relationship on three different carbon substrates, namely, amorphous carbon, compressed expanded natural graphite, and pure graphite by utilizing atomistic molecular dynamics simulations. The effect of different substrates on the structural and dynamical properties of water can readily be observed. Here, the density distributions parallel and normal to the substrates show oblate droplet structures. The normal to the substrate water distribution shows a strong hydration layer at the interface that does not vary with substrates. However, the disparity in the structure and dynamics on three different substrates shows that the surface morphologies of the substrates are critical for determining nanoscale water properties. Furthermore, it is observed that the formation of an interfacial water layer or the hydration layer is a direct consequence of both water “confinement” at the nanoscale and “attraction” between water molecules and the carbon substrates.

42 ENGINEERING↗
DOE OSTI2023

The impact of physiologically relevant temperatures on physical properties of thylakoid membranes: a molecular dynamics study

Thylakoid membranes are energy-converting membranes with a unique lipid composition. Though the membranes are primarily composed of proteins, their photosynthetic function is strongly influenced by the lipid constituents. Here we characterize, with molecular dynamics (MD) simulations, lipid bilayers with compositions representative of plant thylakoid membranes. We determine, in a wide range of temperatures, the physical parameters of the model membranes which are relevant for the photosynthetic function. We found a marked impact of temperature on membrane permeability due to a combination of increased compressibility and curvature of the membrane at elevated temperatures. With increasing temperatures, we observed increasingly smeared transmembrane density profiles of the membrane forming lipid headgroups predicting increased membrane flexibility. The diffusion coefficient of the lipids increased with temperature without apparent specificity for lipid species. Instead of a comprehensive experimental dataset in the relevant temperature range, we quantitatively compared and validated our MD results with MD simulations on a dipalmitoylphosphatidylcholine model system.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Formation of large loop-hydrogen complexes and related effects on mechanical properties of Zirconium investigated with molecular dynamics method

Here, using molecular dynamics (MD) method, interaction between hydrogen (H) atoms and interstitial or vacancy dislocation loops in Zr is extensively studied. The results show that the binding of hydrogen atoms to dislocation loops is anisotropic (attractive or repulsive), depending on the position of the hydrogen atoms with respect to the loop’s core. The anisotropy is governed by excess volume and stress field induced by the loop. For a 1/3[$2\bar1$$\bar1$$0$] interstitial dislocation loop, hydrogen atoms preferentially segregate near the outside of the loop and close to the decomposition knots of the loop. While for a 1/3[$2\bar1$$\bar1$$0$] or 1/6[$20$$\bar2$$3$] vacancy loop, hydrogen atoms prefer to segregate near the inside of the loop. The present work indicates large loop-hydrogen complexes could form in Zr. The binding of hydrogen to loops is stable up to 600 K, while dissociation is observed at 900 K. Formation of loop-hydrogen complexes affect the activation of slip system, resulting in higher yield stress of Zr. The effect increases with the increasing ratio of H to vacancies or interstitials in the vacancy or interstitial loops. The results imply the effects of large loop-hydrogen complexes should be considered to fully understand radiation damage in Zr.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Computational Design of New Magnesium Electrolytes with Improved Properties

Here, we use computational design to examine 15 new electrolyte salt anions by performing chemical variations and mutations on the bis(trifluoromethane)sulfonamide (TFSI) anion. On the basis of our calculations, we propose two new anions as potential candidates for magnesium energy-storage systems, which are evolved from TFSI with the substitution of sulfur atoms in TFSI and the modification of functional groups. The applicability of these new anion salts is examined through comprehensive calculations using both first-principles as well as benchmarked classical molecular dynamics. We elucidate the important properties of these anions, including the electrochemical stability window, chemical decomposition, preferred solvation structure, diffusion coefficient, and other dynamical properties for 15 rationally designed molecules. Two of the designed anions are discovered to successfully avoid the vulnerability of TFSI during ion-pair charge-transfer reactions while retaining comparable or better performance of other properties. As such, our work provides, to our knowledge, the first theoretically designed electrolyte salt for contemporary multivalent batteries and provides guidance for the synthesis and testing of novel liquid electrochemical systems.

25 ENERGY STORAGE↗
DOE OSTI2019

Voltage-gated optics and plasmonics enabled by solid-state proton pumping

Devices with locally-addressable and dynamically tunable optical properties underpin emerging technologies such as high-resolution reflective displays and dynamic holography. The optical properties of metals such as Y and Mg can be reversibly switched by hydrogen loading, and hydrogen-switched mirrors and plasmonic devices have been realized, but challenges remain to achieve electrical, localized and reversible control. Here we report a nanoscale solid-state proton switch that allows for electrical control of optical properties through electrochemical hydrogen gating. We demonstrate the generality and versatility of this approach by realizing tunability of a range of device characteristics including transmittance, interference color, and plasmonic resonance. We further discover and exploit a giant modulation of the effective refractive index of the gate dielectric. The simple gate structure permits device thickness down to ~20 nanometers, which can enable device scaling into the deep subwavelength regime, and has potential applications in addressable plasmonic devices and reconfigurable metamaterials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Dynamic Evolution of Mass and Physical Properties of Atmospheric Organic Aerosol under Solar Irradiance

Organic aerosol (OA) particles constitute a substantial fraction of sub-micron particulate mass in the atmosphere and play a critical role in climate system. OA undergoes dynamic aging processes in the atmosphere, with photolytic aging induced by ultraviolet solar irradiance being an important yet poorly characterized mechanism. Knowledge gaps persist regarding the role of volatility transformations during photolytic aging on the OA mass decay kinetics and the evolution of climate-relevant properties, such as hygroscopicity, hindering the model evaluation of OA spatiotemporal distributions and atmospheric budgets. In this study, we conduct isothermal photolytic aging experiments on both laboratory-generated secondary organic aerosols and ambient-collected particles from urban Atlanta, utilizing a high-sensitivity Quartz Crystal Microbalance. Our results reveal that photolytic aging reduces 40–66% of the low-volatility OA mass with lifetimes ranging from 8 to 200 hours under solar irradiance, and 44–92% of the photolytic mass loss is through slow evaporation of semi- or intermediate-volatile products, kinetically limited by their volatility. We observe up to ±50% changes in OA hygroscopicity with the transformation of fresh OA to photo-recalcitrant low-volatility products, associated with changes in oxygen-to-carbon ratio and molecular weight. A kinetic model incorporating photolytic volatility transformation provides a cohesive explanation for the observed photolysis-induced changes in mass, volatility, and hygroscopicity. Our results can help constrain model representation of the dynamic evolutions of mass and climate-relevant properties during photolytic aging processes of the ambient OA, improving our understanding of OA atmospheric behavior and climate impact.

Bai, Bin↗
DOE OSTI2021

Sensitivity of Carbonaceous Aerosol Properties to the Implementation of a Dynamic Aging Parameterization in the Regional Climate Model RegCM

Freshly emitted soot is hydrophobic, but condensation of secondary aerosols and coagulation with other particles modify its hygroscopic optical properties. This conversion is referred to as “aerosol aging.” Many climate models represent this aging process with a fixed aging time scale, whereas in reality, it is a dynamic process that depends on environmental conditions. Here, we implement a dynamic aging parameterization scheme in the regional climate model RegCM4 in place of the fixed aging timescale of 1.15 days (~27.6 h) and examine its impact on the aerosol life cycle over the Indian subcontinent. The conversion from hydrophobic to hydrophilic aerosol is usually lower than 27.6 h over the entire landmass and lower than 10 h over the polluted Indo-Gangetic Basin (IGB), with seasonal variability. Due to the implementation of the dynamic aging scheme, the column burden and surface mass concentration of carbonaceous aerosols increase during the drier season (December–February) when washout is negligible. The burden is reduced during the wet season (June–September) due to a more efficient washout except over the IGB, where a reduction in precipitation as a result of radiative feedbacks increases the aerosol concentrations. Over the polluted IGB, surface dimming increases due to the dynamic aging scheme, with the top of the atmosphere forcing remaining mostly unchanged. As a result, atmospheric heating increases by at least 1.2 W/m 2 . Our results suggest that climate models should incorporate dynamic aging for a more realistic representation of aerosol simulations, especially in highly polluted regions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Tuning the Conformations of an M4L4 Cage and Their Impact on Catalysis

Enzymes catalyze chemical reactions with remarkable rate enhancements and selectivity. Supramolecular catalysis seeks to understand and emulate these outcomes, leveraging noncovalent interactions, electric fields, and controlled active site microenvironments to enhance catalysis in an enzyme-like fashion. The effects of conformational dynamics on supramolecular catalysts and assemblies are, however, relatively unexplored, despite their crucial role in enzyme rate enhancement. Here, we elucidate the conformational landscape of a model M4L4 supramolecular host through a rational approach: stabilizing a high-energy conformer through distal ligand modification and a transient intermediate state through symmetry-matched guest encapsulation, as well as tuning the conformer distribution through same-charge metal exchange at the host vertices. Each of these structural modifications induces a substantial shift in the host's conformational landscape, offering insights into the rational design of conformationally dynamic cages and enzymes. Although the thermodynamic properties of the dynamic Ga4L412- cage can be influenced by temperature, solvent, and guest binding, we find that conformational change occurs on a time scale that renders it rate-limiting in a model catalytic reaction, precluding rate enhancement through conformational selection. This concept is illustrated by locking the catalytically inactive conformer to a high-energy conformer that is catalytically competent. These findings demonstrate that precise modulation of the conformational landscape of supramolecular hosts provides an effective strategy for controlling their catalytic activity and binding.

Catalysis↗
DOE OSTI2013

Surface InP/In{sub 0.48}Ga{sub 0.52}P quantum dots: Carrier recombination dynamics and their interaction with fluorescent dyes

We describe the properties and carrier dynamics of surface InP quantum dots (QDs) on In{sub 0.48}Ga{sub 0.52}P, lattice-matched to GaAs (100). The structures were grown using gas-source molecular beam epitaxy. The average height and lateral size of the dots are in the range of 2–6 and 30–50 nm, respectively. The photoluminescence of the surface dots peaks between 750 and 830 nm, depending on the growth conditions, and is red-shifted compared to the emission of the capped QDs grown under similar conditions. The integrated photoluminescence intensity is comparable to that of the capped QDs. The decay time of both surface and capped QDs is around 1 ns at 15 K. The strong luminescence of surface QDs is explained by the effect of acting vacuum/air as an effective barrier and saturated surface states. Enhancement of the QDs luminescence is observed for the samples coated with a fluorescent dye.

36 MATERIALS SCIENCE↗
NASA NTRS1986

On the advantages of the vorticity-velocity formulation of the equations of fluid dynamics

The mathematical properties of the pressure-velocity and vorticity-velocity formulations of the equations of viscous flow are compared. It is shown that a vorticity-velocity formulation exists which has the interesting property that non-inertial effects only enter the problem through the implementation of initial and boundary conditions. This valuable characteristic, along with other advantages of the vorticity-velocity approach, are discussed in detail.

Speziale, C. G.↗
NASA NTRS1987

On the advantages of the vorticity-velocity formulation of the equations of fluid dynamics

The mathematical properties of the pressure-velocity and vorticity-velocity formulations of the equations of viscous flow are compared. It is shown that a vorticity-velocity formulation exists which has the interesting property that noninertial effects only enter into the problem through the implementation of initial and boundary conditions. This valuable characteristic, along with other advantages of the vorticity-velocity approach, are discussed in detail.

Speziale, Charles G.↗
NASA NTRSDate not supplied

Weight and Balance Considerations for Electrified Aircraft Propulsion Applied to the Parallel Electric-Gas Architecture with Synergistic Utilization Scheme (PEGASUS) Concept

The focus of this research was to understand the impact of batteries and electric motors on the weight and balance of the Parallel Electric-Gas Architecture with Synergistic Utilization Scheme (PEGASUS) concept. Because electrified aircraft propulsion components can comprise a large part of an aircraft’s weight, their integration has a significant impact on the center of gravity location and the related stability characteristics of the aircraft. We developed an analysis framework that enabled estimating the weight and volume of electrified aircraft components, their contribution to the center of gravity location, and the stability and performance of the aircraft. Trades were performed on battery placement, wing attachment point, and electric motor power to determine their impact on figures of merit such as maximum takeoff weight and block fuel. We identified batteries, and to a lesser extent electric motors, as having a large impact on aircraft center of gravity and the required horizontal tail size for longitudinal static stability. Placing electric component weight as far forward as possible resulted in reductions in the horizontal tail size required to maintain static stability. Configurations output from this framework were also evaluated using a six-degree-of-freedom simulation to quantify dynamic stability characteristics. Although shifting weight forward reduced horizontal tail size, it negatively impacted dynamic stability. This study confirms that mass property modeling and dynamic simulation, which are usually limited in conceptual design, are important for electrified aircraft concepts.

electrified aircraft propulsion↗
DOE OSTI2025

Visible-light H 2 evolution using dye-sensitized TiO 2 : effects of physicochemical properties of TiO 2 on excited carrier dynamics and activity

Dye-sensitized photocatalysts have emerged as promising materials for solar-driven water splitting due to their ability to utilize visible light, in contrast to conventional wide-band-gap semiconductors. However, the relationship between semiconductor properties and charge carrier dynamics remains insufficiently understood. In this study, we investigated Pt/TiO 2 systems sensitized with a visible-light-absorbing Ru(II) polypyridyl complex (RuP), focusing on how the crystal phase and specific surface area of TiO 2 influence excited carrier dynamics and H 2 evolution activity. To isolate the effects of TiO 2 properties, Pt and RuP loadings were standardized across samples. Emission lifetime analysis showed similarly efficient electron injection from RuP to TiO 2 in all cases, suggesting that injection efficiency does not account for observed differences in activity. Transient absorption measurements revealed that back electron transfer (BET) rates depended strongly on the TiO 2 phase, with anatase and P25 exhibiting slower BET and higher activity for H 2 evolution than rutile. The highest apparent quantum yield for H 2 evolution was 12.0% at 450 nm. Among anatase samples, larger surface areas correlated with higher activity, while smaller-area samples exhibited slower BET rates but still low H 2 evolution activity, implying a role for RuP dye–dye interactions in performance loss. This was further supported by improvements in H 2 evolution activity by lowering RuP loading or adding co-adsorbents. Overall, these results demonstrate that both BET suppression and control over RuP dye aggregation are essential for designing efficient dye-sensitized photocatalytic systems.

Harada, Kakeru [Institute of Science Tokyo (Japan)↗
DOE OSTI2014

Transport and dielectric properties of water and the influence of coarse-graining: Comparing BMW, SPC/E, and TIP3P models

Long-term molecular dynamics simulations are used to compare the single particle dipole reorientation time, the diffusion constant, the viscosity, and the frequency-dependent dielectric constant of the coarse-grained big multipole water (BMW) model to two common atomistic three-point water models, SPC/E and TIP3P. In particular, the agreement between the calculated viscosity of BMW and the experimental viscosity of water is satisfactory. We also discuss contradictory values for the static dielectric properties reported in the literature. Employing molecular hydrodynamics, we show that the viscosity can be computed from single particle dynamics, circumventing the slow convergence of the standard approaches. Furthermore, our data indicate that the Kivelson relation connecting single particle and collective reorientation time holds true for all systems investigated. Since simulations with coarse-grained force fields often employ extremely large time steps, we also investigate the influence of time step on dynamical properties. We observe a systematic acceleration of system dynamics when increasing the time step. Carefully monitoring energy/temperature conservation is found to be a sufficient criterion for the reliable calculation of dynamical properties. By contrast, recommended criteria based on the ratio of fluctuations of total vs. kinetic energy are not sensitive enough.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Dynamic Stabilization of Metastable States in Triple-Well Ferroelectric Sn 2 P 2 S 6

Polarization dynamics in ferroelectric materials is governed by the effective potential energy landscape of the order parameter. The unique aspect of ferroelectrics compared to many other transitions is the possibility of more than two potential wells, leading to complicated energy landscapes with new fundamental and functional properties. In this work, direct dynamic evidence is revealed of a triple-well potential in the metal thiophosphate Sn 2 P 2 S 6 compound using multivariate scanning probe microscopy combined with theoretical simulations. The key finding is that the metastable zero polarization state can be accessed through a gradual switching process and is stabilized over a broad range of electric fields. Simulations confirm that the observed zero polarization state originates from a kinetic stabilization of the nonpolar state of the triple-well, as opposed to domain walls. Dynamically, the triple-well of Sn 2 P 2 S 6 becomes equivalent to antiferroelectric hysteresis loops. Therefore, this material combines the robust and well-defined domain structure of a proper ferroelectric with dynamic hysteresis loops present in antiferroelectrics. Moreover, the triple-well enhances mem-capacitive effects in Sn 2 P 2 S 6 , which are forbidden for ideal double-well ferroelectrics. These findings provide a path to tunable electronic elements for beyond binary high-density computing devices and neuromorphic circuits based on dynamic properties of the triple-well.

36 MATERIALS SCIENCE↗
NASA NTRS1995

Micro-mechanics of micro-composites

The Structural Dynamics branch at NASA LaRC is working on developing an active passive mount system for vibration control. Toward this end a system utilizing piezoelectric actuators is currently being utilized. There are limitations to the current system related to space applications under which it is desired to eliminate deformations in the actuators associated with thermal effects. In addition, a material that is readily formable into complex shapes and whose mechanical properties can be optimized with regards to vibration control would be highly desirable. Microcomposite material are currently under study to service these needs. Microcomposite materials are essentially materials in which particles on the scale of microns are bound together with a polyimide (LaRC Si) that has been developed at LaRC. In particular a micro-composite consisting of LaRC Si binder and piezoelectric ceramic particles shows promise in satisfying the needs of the active passive mount project. The LaRC/ Si microcomposite has a unique combination of piezoelectric properties combined with a near zero coefficient of thermal expansion and easy machinability. The goal of this ASEE project is to develop techniques to analytically determine important material properties necessary to characterize the dynamic properties of actuators and mounts made from the LaRC Si / ceramic microcomposite. In particular, a generalized method of cells micromechanics originally developed at NASA Lewis is employed to analyze the microstructural geometry of the microcomposites and predict the overall mechanical properties of the material. A testing program has been established to evaluate and refine the GMC approach to these materials. In addition, a theory of mixtures analysis is being developed that utilizes the GMC micromechanics information to analyze complex behavior of the microcomposite material which has a near zero CTE.

Donovan, Richard P.↗
DOE OSTI2018

Structure–Property of Lithium–Sulfur Nanoparticles via Molecular Dynamics Simulation

Lithium-sulfur (Li-S) batteries offer higher energy densities than most reported lithium-ion batteries. However, our understanding of Li-S battery is still largely unknown at the level of the nanoscale. Here, the structural properties of Li-S materials were investigated via molecular dynamics (MD) simulations using the ReaxFF force field. everal Li-S nanoparticles with different Li:S composition ratios (2:1 and 2:8) and various structures are studied. Our MD simulations show that, among the four structures we constructed for Li 2 S 8 nanoparticles, the core-shell structure is the most thermodynamically stable one during the charging (delithiation) process. In contrast to bulk crystal Li 2 S, we find the presence of mixed lithium sulfide and polysulfide species are common features for these Li-S (Li 2 S, Li 2 S 8 ) nanoparticles. The complex distribution of these sulfide and polysulfide speciation are dictated by both stoichiometry and local atomic structures in the nanoparticle. Finally, these findings will provide insight into further development of functionalized lithium-sulfur cathodes.

25 ENERGY STORAGE↗