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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

KBKit: A Python Toolkit for Kirkwood–Buff Theory from Molecular Dynamics

Thermodynamic properties of liquid mixtures govern processes that range from drug delivery to energy storage, yet extracting these properties from molecular simulations remains challenging. Kirkwood–Buff (KB) theory offers a rigorous route by linking microscopic pair distribution functions to macroscopic free energies, but practical use of the theory has been hindered by two obstacles: (i) the long simulations needed to obtain well-converged Kirkwood-Buff integrals (KBIs) and (ii) the specialized corrections required to translate finite-size data to the thermodynamic limit. $\texttt{KBKit}$ is an open-source Python package that removes these barriers. It automatically computes KBIs and derived thermodynamic quantities from GROMACS input files, applies state-of-the-art finite-size corrections, and provides built-in diagnostic tools to quantify statistical uncertainty. Written with modern software-engineering practices—continuous integration, extensive unit testing, and thorough documentation—$\texttt{KBKit}$ is both reliable and easy to extend. By condensing complex KBI analysis into a few intuitive commands, $\texttt{KBKit}$ enables researchers to incorporate KB theory into routine simulation workflows and accelerate the discovery of solution-phase thermodynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Ab initio Molecular Dynamics Assessment of Thermodynamic and Transport Properties in (K,Li)Cl and (K, Na)Cl Molten Salt Mixtures

Molten salt mixtures are integral part of highly important technological applications such as nuclear reactors. However, due to inherent difficulties associated with experiment at high temperatures and the intrinsic complexity of liquid-phase multi-component systems, understanding their properties at a molecular level remains a challenge. Here, we report on an ab initio molecular dynamics investigation on structural, electronic, transport, and thermal properties of two common molten salt mixtures, (K, Li)Cl and (K,Na)Cl, at five different compositions and three temperatures. Most of the properties were found to depend on both composition and temperature. While properties, like atomic charges, show additive behaviors, other properties, such as electrical conductivity, show considerable deviations from additivity. We shall show that the mixing of the molten salt mixtures is mainly driven by entropy, and that the KCl and LiCl mix better than KCl and NaCl. Our computational results are in general consistent with available experimental data. Comparison with available theoretical data is also provided.

Nguyen, Manh Thuong↗
DOE OSTI2025

Dynamic nanodomains dictate macroscopic properties in lead halide perovskites

Lead halide perovskites have emerged as promising materials for solar energy conversion and X-ray detection owing to their remarkable optoelectronic properties. However, the microscopic origins of their superior performance remain unclear. Here we show that low-symmetry dynamic nanodomains present in the high-symmetry average cubic phases, whose characteristics are dictated by the A-site cation, govern the macroscopic behaviour. We combine X-ray diffuse scattering, inelastic neutron spectroscopy, hyperspectral photoluminescence microscopy and machine-learning-assisted molecular dynamics simulations to directly correlate local nanoscale dynamics with macroscopic optoelectronic response. Our approach reveals that methylammonium-based perovskites form densely packed, anisotropic dynamic nanodomains with out-of-phase octahedral tilting, whereas formamidinium-based systems develop sparse, isotropic, spherical nanodomains with in-phase tilting, even when crystallography reveals cubic symmetry on average. We demonstrate that these sparsely distributed isotropic nanodomains present in formamidinium-based systems reduce electronic dynamic disorder, resulting in a beneficial optoelectronic response, thereby enhancing the performance of formamidinium-based lead halide perovskite devices. By elucidating the influence of the A-site cation on local dynamic nanodomains, and consequently, on the macroscopic properties, we propose leveraging this relationship to engineer the optoelectronic response of these materials, propelling further advancements in perovskite-based photovoltaics, optoelectronics and X-ray imaging.

Materials Science↗
DOE OSTI2018

Effect of Viscosity and Polar Properties of Solvent on Dynamics of Photoinduced Charge Transfer in BTA-1 Cation — Derivative of Thioflavin T

It was found that the spectral and fluorescent properties of BTA-1C cation in protic and aprotic solvents differ. It was shown that for solutions in long-chain alcohols viscosity is the main factor that determines the dynamics of intramolecular charge transfer in the excited state of the BTA-1C molecule. In the case of aprotic solvents a correlation was found between the rate constant of twisted intramolecular charge transfer (TICT) during rotation of fragments of the molecule in relation to each other in the excited state and the solvent relaxation rate: k{sub TICT} ~ 1/τ{sub S}.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Evidence for the Collective Nature of Radial Flow in Pb+Pb Collisions with the ATLAS Detector

Anisotropic flow and radial flow are two key probes of the expansion dynamics and properties of the quark-gluon plasma (QGP). While anisotropic flow has been extensively studied, radial flow, which governs the system’s radial expansion, has received less attention. Notably, direct experimental evidence for the global and collective nature of radial flow fluctuations has been lacking. This Letter presents the first measurement of transverse momentum (𝑝 T ) dependence of radial flow fluctuations (𝑣 0 ⁡(𝑝 T )) over 0.5 < 𝑝 T < 10 GeV and demonstrates its collective nature using a two-particle correlation method in Pb+Pb collisions at $\sqrt{𝑠_{NN}}$ = 5.02 TeV. The data reveal three key features supporting the collective nature of radial flow: long-range correlation in pseudorapidity, factorization in 𝑝 T , and centrality-independent shape in 𝑝 T . The comparison with a hydrodynamic model demonstrates the sensitivity of 𝑣 0 ⁡(𝑝 T ) to bulk viscosity, a crucial transport property of the QGP. These findings establish a new, powerful tool for probing collective dynamics and properties of the QGP.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1992

Singularity perturbed zero dynamics of nonlinear systems

Stability properties of zero dynamics are among the crucial input-output properties of both linear and nonlinear systems. Unstable, or 'nonminimum phase', zero dynamics are a major obstacle to input-output linearization and high-gain designs. An analysis of the effects of regular perturbations in system equations on zero dynamics shows that whenever a perturbation decreases the system's relative degree, it manifests itself as a singular perturbation of zero dynamics. Conditions are given under which the zero dynamics evolve in two timescales characteristic of a standard singular perturbation form that allows a separate analysis of slow and fast parts of the zero dynamics.

Isidori, A.↗
DOE OSTI2019

Thermal spray coating of Al-Cu-Fe quasicrystals: Dynamic observations and surface properties

In this study, we prepared Al-Cu-Fe quasicrystals (QCs) via thermal spray coating after optimizing the process parameters. Both in-situ XRD and in-situ TEM were used to investigate the thermal stability of QC phase. These dynamic techniques uniquely allow for a direct observation of QC growth upon heating and cooling. We show that the cubic β-Al-Cu-Fe is the dominant phase at room temperature (initial stage), but with an increase in temperature, the QC takes over at 650 °C, consistent with thermodynamic calculations. Further increasing the temperature to 800 °C, the QC phase transforms into cubic β-Al-Cu-Fe such that the β-Al-Cu-Fe phase is the only phase in existence at 870 °C. Based on this result, we annealed the sample after thermal spray deposition for one hour at 650 °C, which yielded an almost pure QC coating. The contact angle (against water) before annealing was 50°±4° but improved dramatically to 130°±5° after annealing at 650 °C for 1 h. Here, this study provides a better understanding of QC formation during heat treatment as well as that of other secondary phases. Furthermore, these results can be used to manufacture QC coatings with enhanced interfacial properties that are central to technological applications.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Vestibular afferent responses to linear accelerations in the alert squirrel monkey

The spontaneous activity of 40 otolith afferents and 44 canal afferents was recorded in 4 alert, intact squirrel monkeys. Polarization vectors and response properties of otolith afferents were determined during static re-orientations relative to gravity and during Earth-horizontal, sinusoidal, linear oscillations. Canal afferents were tested for sensitivity to linear accelerations. For regular otolith afferents, a significant correlation between upright discharge rate and sensitivity to dynamic acceleration in the horizontal plane was observed. This correlation was not present in irregular units. The sensitivity of otolith afferents to both static tilts and dynamic linear acceleration was much greater in irregularly discharging units than in regularly discharging units. The spontaneous activity and static and dynamic response properties of regularly discharging otolith afferents were similar to those reported in barbiturate-anesthetized squirrel monkeys. Irregular afferents also had similar dynamic response properties when compared to anesthetized monkeys. However, this sample of irregular afferents in alert animals had higher resting discharge rates and greater sensitivity to static tilts. The majority of otolith polarization vectors were oriented near the horizontal in the plane of the utricular maculae; however, directions of maximum sensitivity were different during dynamic and static testing. Canal afferents were not sensitive to static tilts or linear oscillations of the head.

Somps, Christopher J.↗
DOE OSTI2022

Impact of CH 4 addition on the electron properties and electric field dynamics in a Ar nanosecond-pulsed dielectric barrier discharge

Non-equilibrium plasmas derive their low temperature reactivity from producing and driving energetic electrons and active species under large electric fields. Therefore, the impact of reactants on the plasma properties including electron number density, electric field, and electron temperature is critical for applications such as plasma CH 4 reforming. Due to experimental complexity, electron properties and the electric field are rarely measured together in the same discharge. Here, we combine time-resolved Thomson scattering and electric field induced second harmonic generation (EFISH) to probe electron temperature, electron density, and electric field strength in a 60 Torr CH 4 /Ar nanosecond-pulsed dielectric barrier discharge (ns-DBD) while varying the CH 4 mole fraction from 0 to 8%. These measurements are compared to a 1-D numerical model to benchmark its predictions and identify areas of uncertainty. Nonlinear coupling between CH 4 addition, electron temperature, electron density, and the electric field was directly observed. Contrary to previous measurements in He, the electron temperature increased with CH 4 mole fraction. This rise in electron temperature is identified as electron heating by residual electric fields that increased with larger CH 4 mole fraction. Moreover, the electron number density has been found to decrease rapidly with the increase of methane mole fraction. Comparison of these measurements with the model yielded better agreement at higher CH 4 mole fractions and with the usage of ab initio calculated Ar electron-impact cross-sections from the B-spline R-matrix (BSR) database. Furthermore, the calculated plasma properties are shown to be sensitive to the residual surface charge implanted on the quartz dielectric surfaces. Without considering surface charge in the simulations, the calculated electric field profiles agreed well with the measurements, but the electron properties were underpredicted by more than a factor of three. Therefore, measurements of either the electric field or electron properties measurements alone are insufficient to fully validate modelling predictions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Response of Graphite to Dynamic Loading and Hypervelocity Jet Impacts

The compressive strengths of three varieties of high purity graphite, PCEA, NBG-18, and NBG-25, as well as the depth of penetration of small-scale charges into these materials was experimentally determined. These grades are similar in density, ranging from 1.80 – 1.85 g/cc, and nominal apparent porosity, ranging from 18% to 20%, but provide a wide range in maximum grain or particle size from 10s to 1000s of µm. Two very different manufacturing methods are also represented; PCEA is extruded while NBG-18 and NBG-25 are iso-molded. The quasistatic and dynamic strengths of each grade were determined on a load frame and split-Hopkinson pressure bar, respectively. The depth of penetration (DOP) of two small-scale shaped charges, the Teledyne RP-1 and RP-4, was determined against graphite. The global response of the RP-4 impacts was markedly different as the PCEA samples remained intact while all the NBG-25 samples split into 2 or 3 pieces after the jet penetration had completed. However, for all tests, the trusted DOPs fell within 2 cm. Preliminary hydrocode modeling of the penetration events used existing models that were not designed for graphite. The results can be tuned to reasonably reproduce the DOP, but the wound channel geometry is not reproduced well. A model designed for graphite would need to represent graphite’s non-linear and energy dissipation characteristics.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Mapping dynamical ejecta and disk masses from numerical relativity simulations of neutron star mergers

Abstract We present fitting formulae for the dynamical ejecta properties and remnant disk masses from the largest to date sample of numerical relativity simulations. The considered data include some of the latest simulations with microphysical nuclear equations of state (EOS) and neutrino transport as well as other results with polytropic EOS available in the literature. Our analysis indicates that the broad features of the dynamical ejecta and disk properties can be captured by fitting expressions, that depend on mass ratio and reduced tidal parameter. The comparative analysis of literature data shows that microphysics and neutrino absorption have a significant impact on the dynamical ejecta properties. Microphysical nuclear EOS lead to average velocities smaller than polytropic EOS, while including neutrino absorption results in larger average ejecta masses and electron fractions. Hence, microphysics and neutrino transport are necessary to obtain quantitative models of the ejecta in terms of the binary parameters.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1971

Reachable sets for linear dynamical systems.

The properties of reachable sets for linear dynamical systems for specified control sets are discussed. Iterative procedures for determining numerical approximations of the reachable set are suggested and methods of obtaining an admissible control function which transfers an initial state to as near a prescribed target as possible is described. The problem of reachability with multiple control constraints is discussed and certain aspects of reachability for time-invariant systems with adjustable parameters is considered.

Pecsvaradi, T.↗
NASA NTRS1992

A model for the characterization of the spatial properties in vestibular neurons

Quantitative study of the static and dynamic response properties of some otolith-sensitive neurons has been difficult in the past partly because their responses to different linear acceleration vectors exhibited no "null" plane and a dependence of phase on stimulus orientation. The theoretical formulation of the response ellipse provides a quantitative way to estimate the spatio-temporal properties of such neurons. Its semi-major axis gives the direction of the polarization vector (i.e., direction of maximal sensitivity) and it estimates the neuronal response for stimulation along that direction. In addition, the semi-minor axis of the ellipse provides an estimate of the neuron's maximal sensitivity in the "null" plane. In this paper, extracellular recordings from otolith-sensitive vestibular nuclei neurons in decerebrate rats were used to demonstrate the practical application of the method. The experimentally observed gain and phase dependence on the orientation angle of the acceleration vector in a head-horizontal plane was described and satisfactorily fit by the response ellipse model. In addition, the model satisfactorily fits neuronal responses in three-dimensions and unequivocally demonstrates that the response ellipse formulation is the general approach to describe quantitatively the spatial properties of vestibular neurons.

Non-NASA Center↗
NASA NTRSDate not supplied

Game-Theoretic Modeling of Vegetation Composition, Structure, and Dynamics: Physical Constraints, Fundamental Processes, and Emergent Properties

Vegetation structural and compositional dynamics emerge from plant physiological and demographic processes, individual-based competition, vegetation-soil feedbacks, and environmental variations and disturbance events. Predicting long-term changes in vegetation requires scaling plant individual behavior to large scale ecosystem processes. In this presentation, we summarize our studies in the modeling of vegetation demographic processes, competitively dominant plant traits, plant hydraulic processes, and stochastic disturbance effects on ecosystems, and illustrate the roles of the underlying ecological processes and eco-evolutionary optimization in vegetation modeling. With the case studies of evolutionarily stable strategy of allocation, leaf traits, and plant hydraulic processes, we show how the ecosystem processes and vegetation dynamics are determined by the individual-based plant competition and variations of soil and climate conditions. The predictions of ecosystem carbon dynamics can be greatly different with those from the traditional “single-tree” models. We also discuss the tradeoffs of plant traits and evolutionarily optimal strategies in the modeling of terrestrial ecosystem dynamics in an Earth system model.

vegetation models↗
DOE OSTI2026

Integrated machine learning-molecular dynamics framework for electrolyte property prediction

Electrochemical stability windows determine the operating range of battery electrolytes, yet accurate prediction remains challenging because stability emerges from statistical ensembles of local solvation environments rather than single ground-state molecular structures. Traditional density functional theory calculations on energy-minimized clusters cannot capture the thermal variations in local coordination environments and geometries that govern decomposition, while SMILES-based machine learning methods lack explicit representation of three-dimensional solvation structure and ion pairing. Here, we introduce a structure-aware machine learning framework that predicts frontier orbital energies (HOMO and LUMO) directly from molecular dynamics-sampled solvation configurations, achieving sub-0.6 eV accuracy at computational costs 3–4 orders of magnitude lower than first-principles methods. Across twelve representative battery electrolytes, we demonstrate that solvent-separated and contact ion pairs exhibit strong size- and local chemistry dependent electronic stability, with variations in coordination shifts of HOMO or LUMO level by 2–3 eV, and that extended solvation structure and partially desolvated environment further modulate stability by up to 3 eV. By encoding the statistical nature of electrochemical failure through ensemble sampling of explicit solvation geometries, our approach enables high-throughput screening and rational design of next-generation battery electrolytes with mechanistic understanding of structure–property relationships.

Energy - Storage↗
DOE OSTI2019

Effects of water on the mechanical properties of silica glass using molecular dynamics

Understanding the effects of water on the mechanical properties of silica glass is important for many applications of silicate glasses. In this study, the effects of water on both elastic and plastic properties of pure silica glass are investigated. The introduction of molecular water leads to an increase of Young's modulus of silica glass at low water content, while hydroxyl exhibits an opposite effect. Although hydroxyl groups decrease both strength and fracture toughness of the glass via destructing the silica network connectivity, molecular water undermines these properties by effectively driving the silica network to a “strained” configuration in absence of external stress. The water effect can be characterized in terms of the change of Si-O bond length and Si-O-Si bond angle. The plateau in the stress-strain curves of silica with the existence of molecular water in compact tension is associated with the Si-O bond breaking followed by formation of silanol groups. Furthermore, the introduction of molecular water lowers the critical tensile stress where the plateau occurs.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Influence of fine-scale B2 precipitation on dynamic compression and wear properties in hypo-eutectic Al0.5CoCrFeNi high-entropy alloy

The near equiatomic high-entropy alloys based on Al, Co, Cr, Fe, Ni have provided a novel microstructural template for alloy design. The face-centered cubic (FCC) matrix strengthened by body-centered cubic (BCC) based ordered B2 precipitates can be used to develop a new generation of precipitation strengthened alloys. The present study focuses on an Al0.5CoCrFeNi hypo-eutectic alloy consisting of an as-solidified FCC+B2 microstructure. Guided by solution thermodynamic modeling, this alloy has been isothermally aged for solid-state precipitation of a high fraction of fine-scale intragranular B2 particles. The dynamic compressive strength, hardness, and sliding wear response of the alloy as a function of B2 phase fraction is examined. The flow stress at 0.02% true strain increased from ~ 670 MPa to ~1350 (102%) MPa, the ultimate compressive strength increased from ~1160 MPa to 1500 MPa (20%), and the wear resistance increased more than 5 times with progressively increasing phase fraction of B2 precipitates.

Gwalani, Bharat↗
DOE OSTI2019

Statistically Rigorous Uncertainty Quantification for Physical Parameter Model Calibration with Functional Output

In experiments conducted on the Z-machine at Sandia National Laboratories, dynamic material properties cannot be analyzed using traditional analytic methods, necessitating solving an inverse problem. Bayesian model calibration is a statistical framework for solving an inverse problem to estimate parameters input into a computational model in the presence of multiple uncertainties. Disentangling input parameter uncertainty and model misspecification is often poorly identified problem. When using computational models for physical parameter estimation, the issue of parameter identifiability must be carefully considered to obtain accurate and precise estimates of physical parameters. Additionally, in dynamic material properties applications, the experimental output is a function, velocity over time. While we can sample an arbitrarily large number of points from the measured velocity, these curves only contain a finite amount of information about the calibration parameters. In this report, we propose modifications to the Bayesian model calibration framework to simplify and improve the estimation of physical parameters with functional outputs. Specifically, we propose scaling the likelihood function by an effective sample size rather than modeling the discrepancy function; and modularizing input nuisance parameters with weakly identified parameters. We evaluate the performance of these proposed methods using a statistical simulation study and then apply these methods to estimate parameters of the tantalum equation of state. We conclude that these proposed methods can provide simple, fast, and statistically valid alternatives to the full Bayesian model calibration procedure; and that these methods can be used to estimate parameters of the equation of state for tantalum.

97 MATHEMATICS AND COMPUTING↗