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Results for “dynamic sampling”

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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Laser, vacuum and gas reaction chamber for operando measurements at NSLS-II's 28-ID-2

We present a laser reaction chamber that we have developed for in situ/operando X-ray diffraction measurements at the NSLS-II 28-ID-2 X-ray powder diffraction beamline. This chamber allows for rapid and dynamic sample heating under specialized gas environments, spanning ambient conditions down to vacuum pressures. We demonstrate the capabilities of this setup through two applications: laser-driven heating in polycrystalline iron oxide and in single-crystal WTe 2 . Our measurements reveal the ability to resolve chemical reaction kinetics over minutes with 1 s time resolution. This setup advances opportunities for in situ/operando X-ray diffraction studies of both bulk and single-crystal materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Discovery of an autoinhibited conformation in mesotrypsin reveals a strategy for selective serine protease inhibition

Selective inhibition of the more than 100 S1 family serine proteases is a long-standing challenge due to their active site similarity. Mesotrypsin, implicated in cancer progression, exemplifies these difficulties; no current inhibitors achieve selectivity over other human trypsins. We found an unexpected autoinhibited conformation of mesotrypsin via x-ray crystallography, revealing a cryptic pocket adjacent to the active site. Using high-throughput virtual screening targeting this cryptic pocket, we identified a conformationally selective small-molecule inhibitor that stabilizes the inactive state of mesotrypsin. This inhibitor demonstrates selectivity for mesotrypsin over other trypsins. Our findings challenge the accepted view of digestive trypsins as constitutively active enzymes lacking potential for allosteric regulation. Furthermore, analyses of other structures suggest that dynamic sampling of closed states with analogous allosteric cryptic pockets appears widespread among S1 serine proteases. These observations point to a potentially generalizable strategy to achieve selective inhibition, offering broad implications for drug development targeting serine proteases in cancer and other diseases.

Coban, Matt↗
DOE OSTI2025

Tandem neural network-based controller for x-ray bimorph mirrors

Nanometer-scale shape control of x-ray mirrors is crucial for coherent x-ray beam experiments at low-emittance synchrotron beamline instruments. Piezoelectric bimorph mirrors offer adaptive control but are hindered by nonlinearities such as cross talk, creep, and hysteresis. To overcome these limitations, we present a novel feedback-free control solution, inspired by the proportional–integral–derivative (PID) scheme, driven by tandem neural networks (TNNs). Using task-specific datasets, the TNN-based system predicts actuator voltages with greater speed, accuracy, and stability than a single NN-based model. This approach is ideal for real-time applications, such as adapting beam focus to dynamic sample sizes while maintaining precise wavefront quality. Our findings highlight the potential of artificial intelligence in rapidly optimizing adaptive optics and managing nonlinear control systems.

Zhang, Runyu↗
DOE OSTI2023

Variance Reduction within Implicit Monte Carlo Thermal Radiation Transport using the Local Importance Function Transform [Slides]

System of equations derived by Fleck and Cummings to model time-dependent thermal radiative transfer (TRT) problems: Solution of radiation specific intensity (I), non-linearly coupled to material internal energy (U); Absorption and re-emission approximated by effective scattering events. Useful for high-energy density physics simulations: i.e., astrophysics, inertial confinement fusion (ICF). Whereas deterministic methods are fully discretized and free of statistical noise, Monte Carlo methods allow for dynamic sampling of the phase space at the price of statistical noise; Monte Carlo methods are also characterized by a slow $\frac{1}{√Ν}$ convergence rate.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1991

Hypervelocity impact facility for simulating the effects of space debris over a wide range of conditions

An impact facility for simulating space debris effects is described. The facility capability is described in terms of drive geometry, energetics, and armature loading. The facility is used to study impact phenomena on Space Station Freedom's solar array structure, other structural materials from the Station, and a means of duplicating the damage characteristic of the Long Duration Exposure Facility. Preliminary results of these experiments are described in terms of the mass/velocity distribution incident on selected samples, crater dynamics, and sample geometry.

Rose, M. F.↗
NASA NTRS1993

Hypervelocity impact facility for simulating materials exposure to impact by space debris

As a result of man's venturing into space, the local debris contributed by his presence exceeds, at some orbital altitudes, that of the natural component. Man's contribution ranges from fuel residue to large derelect satellites that weigh many kilograms. Current debris models are able to predict the growth of the problem and suggest that spacecraft must employ armor or bumper shields for some orbital altitudes now, and that, the problem will become worse as a function of time. The practical upper limit to the velocity distribution is on the order of 40 km/s and is associated with the natural environment. The maximum velocity of the man-made component is in the 14-16 km/s range. The Long Duration Exposure Facility (LDEF) has verified that the 'high probability of impact' particles are in the microgram to milligram range. These particles can have significant effects on coatings, insulators, and thin metallic layers. The surface of thick materials becomes pitted and the local debris component is enhanced by ejecta from the debris spectrum in a controlled environment. The facility capability is discussed in terms of drive geometry, energetics, velocity distribution, diagnostics, and projectile/debris loading. The facility is currently being used to study impact phenomena on Space Station Freedom's solar array structure, other solar array materials, potential structural materials for use in the station, electrical breakdown in the space environment, and as a means of clarifying or duplicating the impact phenomena on the LDEF surfaces. The results of these experiments are described in terms of the mass/velocity distribution incident on selected samples, crater dynamics, and sample geometry.

Rose, M. F.↗
NASA NTRS1994

Submillimeter constraints on dust near Lindroos' post T Tauri stars

Young stars from the dynamical sample identified by Lindroos (A&A, 156,223 (1986)) have been observed at 800 micrometers wavelength using the James Clerk Maxwell Telescope on Mauna Kea. The new data are used to constrain the mass of circumstellar dust around these stars. The Lindroos sample is dominated by low-mass stars of age (3-150) x 10(exp 6) yr, intermediate in age between the T Tauri and main-sequence stars. When combined with previous measurements, the present observations are compatible with the depletion of circumstellar dust on a time scale tau approximately 10(exp 7.0) yr. If this dust is present in circumstellar disks, then tau represents the lifetime of these disks.

Jewitt, David C.↗
NASA NTRS1994

A fundamental aeroservoelastic study combining unsteady CFD with adaptive control

This paper describes a two-dimensional aeroservoelastic study in the time domain. The model, which is based on exact inviscid aerodynamics, correctly represents the large amplitude motions and the associated strong shock dynamics in the transonic regime. The aeroservoelastic system consists of a two degree-of-freedom airfoil with a trailing edge control surface. Using first-order actuator dynamics, a digital adaptive controller is applied to provide active flutter suppression. Comparisons between time-responses of the open-loop and closed loop systems show the ability of the trailing edge control surface to suppress non-linear transonic aeroelastic phenomena. A relation between actuator dynamics, sampling time-step and limits on the flap deflection angle to guarantee the effectiveness of the adaptive controller was demonstrated by the results generated.

Friedmann, P.↗
DOE OSTI2025

Variational Path Sampling of Rare Dynamical Events

This article reviews the concepts and methods of variational path sampling. These methods allow computational studies of rare events in systems driven arbitrarily far from equilibrium. Based upon a statistical mechanics of trajectory space and leveraging the theory of large deviations, they provide a perspective from which dynamical phenomena can be studied with the same types of ensemble reweighting ideas that have been used for static equilibrium properties. Applications to chemical, material, and biophysical systems are highlighted.

Singh, Aditya N↗
DOE OSTI2023

Mechanisms of dissolution from gibbsite step edges elucidated by ab initio molecular dynamics with enhanced sampling

Surface reactions underpin our collective understanding of mineral dissolution. This impacts a range of predictive geochemical models (for weathering, the fate and transport of metals) as well as industrial utilization of minerals. Yet atomistic details are rarely known due to the complex mineral/fluid interfacial environment. There is significant need to understand the mechanistic details of dissolution reactions and how they depend on surface morphology and solution conditions. This work utilizes surface pit models in conjunction with changes to solution composition that mimic pH to explore surface detachment of aluminate from gibbsite, which is a primary source of Al in soils and within the industrial processing of aluminum. Ab initio molecular dynamics simulations with enhanced sampling has been used to explore the detailed process of the detachment, the results of which indicate two potential pathways that are differentiated based upon the extent of water hydration. Here, the heights of the energy barriers depend upon the local morphology which influence the number of bridges (quasi-)simultaneously broken (1 or 2) or the Al-O coordination of the neighboring aluminum atoms (5 or 6) at the armchair edge. pH effects are significant, with a nearly 50% reduction in barrier height under alkaline conditions that are relevant to geothermal fluids and Al extraction from minerals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2001

Molecular Dynamic Simulations of Interaction of an AFM Probe with the Surface of an SCN Sample

Molecular dynamic (MD) simulations is conducted in order to estimate forces of probe-substrate interaction in the Atomic Force Microscope (AFM). First a review of available molecular dynamic techniques is given. Implementation of MD simulation is based on an object-oriented code developed at the University of Delft. Modeling of the sample material - succinonitrile (SCN) - is based on the Lennard-Jones potentials. For the polystyrene probe an atomic interaction potential is used. Due to object-oriented structure of the code modification of an atomic interaction potential is straight forward. Calculation of melting temperature is used for validation of the code and of the interaction potentials. Various fitting parameters of the probe-substrate interaction potentials are considered, as potentials fitted to certain properties and temperature ranges may not be reliable for the others. This research provides theoretical foundation for an interpretation of actual measurements of an interaction forces using AFM.

Bune, Adris↗
DOE OSTI2017

Using Perturbed Underdamped Langevin Dynamics to Efficiently Sample from Probability Distributions

In this paper we introduce and analyse Langevin samplers that consist of perturbations of the standard underdamped Langevin dynamics. The perturbed dynamics is such that its invariant measure is the same as that of the unperturbed dynamics. We show that appropriate choices of the perturbations can lead to samplers that have improved properties, at least in terms of reducing the asymptotic variance. We present a detailed analysis of the new Langevin sampler for Gaussian target distributions. Our theoretical results are supported by numerical experiments with non-Gaussian target measures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Studying rare nonadiabatic dynamics with transition path sampling quantum jump trajectories

We present a method to study rare nonadiabatic dynamics in open quantum systems using transition path sampling and quantum jump trajectories. As with applications of transition path sampling to classical dynamics, the method does not rely on prior knowledge of transition states or reactive pathways and thus can provide mechanistic insight into ultrafast relaxation processes in addition to their associated rates. In particular, we formulate a quantum path ensemble using the stochastic realizations of an unravelled quantum master equation, which results in trajectories that can be conditioned on starting and ending in particular quantum states. Because the dynamics rigorously obeys detailed balance, rate constants can be evaluated from reversible work calculations in this conditioned ensemble, allowing for branching ratios and yields to be computed in an unbiased manner. We illustrate the utility of this method with three examples: energy transfer in a donor-bridge-acceptor model, and models of photo-induced proton-coupled electron transfer and thermally activated electron transfer. These examples demonstrate the efficacy of path ensemble methods and pave the way for their use in studying complex reactive quantum dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Reinforced dynamics for enhanced sampling in large atomic and molecular systems

A new approach for efficiently exploring the configuration space and computing the free energy of large atomic and molecular systems is proposed, motivated by an analogy with reinforcement learning. There are two major components in this new approach. Like metadynamics, it allows for an efficient exploration of the configuration space by adding an adaptively computed biasing potential to the original dynamics. Like deep reinforcement learning, this biasing potential is trained on the fly using deep neural networks, with data collected judiciously from the exploration and an uncertainty indicator from the neural network model playing the role of the reward function. Parameterization using neural networks makes it feasible to handle cases with a large set of collective variables. This has the potential advantage that selecting precisely the right set of collective variables has now become less critical for capturing the structural transformations of the system. Finally, the method is illustrated by studying the full-atom explicit solvent models of alanine dipeptide and tripeptide, as well as the system of a polyalanine-10 molecule with 20 collective variables.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

DISSIDE: Dynamic In Silico Sample Identification for Discrete Evaluation

DISSIDE uses novel unsupervised learning to select samples that best represent the strongest a priori discrete pattern in a given data set. It further removes major outliers and "noisy" samples that do not fit discrete patterns well or represent outliers in groups below a defined n value. It then estimates the fit and strength of the a priori discrete pattern using both unconstrained and constrained methods for raw and cleaned data

LeBrun, Erick↗
NASA NTRS1974

Dynamics of multirate sampled data control systems

The effect was investigated of the synthesis approach (single or multirate) on the machine requirements for a digital control system for the space shuttle boost vehicle. The study encompassed four major work areas: synthesis approach trades, machine requirements trades, design analysis requirements and multirate adaptive control techniques. The primary results are two multirate autopilot designs for the low Q and maximum Q flight conditions that exhibits equal or better performance than the analog and single rate system designs. Also, a preferred technique for analyzing and synthesizing multirate digital control systems is included.

Naylor, J. R.↗
DOE OSTI2019

Accuracy of tip-sample interaction measurements using dynamic atomic force microscopy techniques: Dependence on oscillation amplitude, interaction strength, and tip-sample distance

Atomic force microscopy (AFM) is a versatile surface characterization method that can map a sample’s topography with high spatial resolution while simultaneously interrogating its surface chemistry through the site-specific high-resolution quantification of the forces acting between the sample and the probe tip. Thanks to considerable advances in AFM measurement technology, such local measurements of chemical properties have gained much popularity in recent years. To this end, dynamic AFM methodologies are implemented where either the oscillation frequency or the oscillation amplitude and phase of the vibrating cantilever are recorded as a function of tip-sample distance and subsequently converted to reflect tip-sample forces or interaction potentials. Such conversion has, however, been shown to produce non-negligible errors when applying the most commonly used mathematical conversion procedures if oscillation amplitudes are of the order of the decay length of the interaction. Extending on these earlier findings, the computational study presented in this paper reveals that the degree of divergence from actual values may also critically depend on both the overall strength of tip-sample interaction and the distance at which the interaction is obtained. These systematic errors can, however, be effectively eliminated by using oscillation amplitudes that are sufficiently larger than the decay length of the interaction potential.

Electrical properties and parameters↗