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At least 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Effects of pore size on water dynamics in mesoporous silica

Water confined in mesoporous silica plays a central role in its many uses ranging from gas sorption to nanoconfined chemical reactions. Here in this paper, the influence of pore diameter (2.5–5.4 nm) on water hydrogen bond (H-bond) dynamics in MCM41 and SBA15 mesoporous silicas is investigated using femtosecond infrared vibrational spectroscopy and molecular dynamics simulations on selenocyanate (SeCN-) anions dissolved in the pores. As shown recently, SeCN- spectral diffusion is a reliable probe of surrounding water H-bond structural motions. Additionally, the long CN stretch vibrational lifetime facilitates measurement of the full range of confined dynamics, which are much slower than in bulk water. The simulations shed light on quantitative details that are inaccessible from the spatially averaged observables. The dependence of SeCN- orientational relaxation and that of spectral diffusion on the distance from the silica interface are quantitatively described with an exponential decay and a smoothed step-function, respectively. The distance-dependence of both quantities is found to be independent of the diameter of the pores, and the spatial distribution of SeCN- is markedly non-uniform, reaching a maximum between the interface and the pore center. The results indicate that the commonly invoked two-state, or core–shell, model is a more appropriate description of spectral diffusion. Using these insights, we model the full time-dependence of the measured dynamics for all pore sizes and extract the “core” and “shell” dynamical correlation functions and SeCN- spatial probability distributions. The results are critically compared to those for water confined in reverse micelles.

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

Probing the electronic properties of the electrified silicon/water interface by combining simulations and experiments.

Silicon (Si) is broadly used in electrochemical and photoelectrochemical devices, where the capacitive and Faradaic reactions at the Si/water interfaces are critical for signal transduction or noise generation. However, probing the electrified Si/water interface at the microscopic level remains a challenging task. Here we focus on hydrogenated Si surfaces in contact with water, relevant to transient electronics and photoelectrochemical modulation of biological cells and tissues. We show that by carrying out first principles molecular dynamics simulations of the Si(100)/water interface in the presence of an electric field we can realistically correlate the computed flat-band potential and tunneling current images at the interface with experimentally measured capacitive and Faradaic currents. Specifically, we validate our simulations in the presence of bias by performing pulsed chronoamperometry measurements on Si wafers in solution. Consistent with prior experiments, our measurements and simulations indicate the presence of voltage-dependent capacitive currents at the interface. We also find that Faradaic currents are weakly dependent on the applied bias, which we relate to surface defects present in newly prepared samples.

Ye, Zifan↗
DOE OSTI2011

INFLUENCE OF THE AMBIENT SOLAR WIND FLOW ON THE PROPAGATION BEHAVIOR OF INTERPLANETARY CORONAL MASS EJECTIONS

We study three coronal mass ejection (CME)/interplanetary coronal mass ejection (ICME) events (2008 June 1-6, 2009 February 13-18, and 2010 April 3-5) tracked from Sun to 1 AU in remote-sensing observations of Solar Terrestrial Relations Observatory Heliospheric Imagers and in situ plasma and magnetic field measurements. We focus on the ICME propagation in interplanetary (IP) space that is governed by two forces: the propelling Lorentz force and the drag force. We address the question: which heliospheric distance range does the drag become dominant and the CME adjust to the solar wind flow. To this end, we analyze speed differences between ICMEs and the ambient solar wind flow as a function of distance. The evolution of the ambient solar wind flow is derived from ENLIL three-dimensional MHD model runs using different solar wind models, namely, Wang-Sheeley-Arge and MHD-Around-A-Sphere. Comparing the measured CME kinematics with the solar wind models, we find that the CME speed becomes adjusted to the solar wind speed at very different heliospheric distances in the three events under study: from below 30 R{sub Sun }, to beyond 1 AU, depending on the CME and ambient solar wind characteristics. ENLIL can be used to derive important information about the overall structure of the background solar wind, providing more reliable results during times of low solar activity than during times of high solar activity. The results from this study enable us to obtain greater insight into the forces acting on CMEs over the IP space distance range, which is an important prerequisite for predicting their 1 AU transit times.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

High availability through full redundancy of the CMS detector controls system

The CMS detector control system (DCS) is responsible for controlling and monitoring the detector status and for the operation of all CMS sub detectors and infrastructure. This is required to ensure safe and efficient data taking so that high quality physics data can be recorded. The current system architecture is composed of more than 100 servers in order to provide the required processing resources. An optimization of the system software and hardware architecture is under development to ensure redundancy of all the controlled subsystems and to reduce any downtime due to hardware or software failures. The new optimized structure is based mainly on powerful and highly reliable blade servers and makes use of a fully redundant approach, guaranteeing high availability and reliability. The analysis of the requirements, the challenges, the improvements and the optimized system architecture as well as its specific hardware and software solutions are presented.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

Examining Electron-Boson Coupling Using Time-Resolved Spectroscopy

Nonequilibrium pump-probe time-domain spectroscopies can become an important tool to disentangle degrees of freedom whose coupling leads to broad structures in the frequency domain. Here, using the time-resolved solution of a model photoexcited electron-phonon system, we show that the relaxational dynamics are directly governed by the equilibrium self-energy so that the phonon frequency sets a window for “slow” versus “fast” recovery. The overall temporal structure of this relaxation spectroscopy allows for a reliable and quantitative extraction of the electron-phonon coupling strength without requiring an effective temperature model or making strong assumptions about the underlying bare electronic band dispersion.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Anomalous Retrograde Drifts in Obstructed Magnetron Microdischarges: a Consequence of a Field Reversal in the Anode Sheath?

The goal of this project was to carry out experiments at the Plasma Collaborative Research Facility (Princeton Plasma Physics Laboratory) aimed at confirming or refuting the hypothesis that an electric field reversal occurs in the near-anode region of a strongly obstructed planar magnetron microdischarges. Magnetron discharges are magnetized plasmas with E x B field topologies, and variants of such discharges are widely used in materials processing. The topologies are also similar to that of Hall thrusters used in space propulsion. Understanding the structure of these discharges will aid in developing reliable simulations that are intended to facilitate the further development of such technologies, as the field reversals, presumed to be due to strong axial-driven electron transport, provides further insight into transport properties. The possible existence of such a field reversal is hinted at because of the retrograde-propagating (i.e., negative E x B) spokes or gradient-driven drift instabilities seen in the high speed videos and segmented anode probing of the plasma. The presence of this field reversal should be reflected in the ion dynamics, particularly, in an ion drift towards the anode. The proposed experiments to be conducted at the PCRF are to characterize this anode-directed ion drift using state-of-the-art laser-induced fluorescence velocimetry. In particular, we seek to see if the near-anode ion velocity reverses direction when the external circuit is varied to alter the electron current demand imposed at the anode. Such an ion velocity reversal would confirm the mechanism, which is that the highly obstructed (small gapped) discharge produces strong axial gradients in plasma density, driving more electrons towards the anode then that demanded by the external circuit.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Uncertainty-Driven Rapid Thermodynamic Assessment of Nb-Ta-Zr System and Effects of C impurities (L25GF9298S): Annual Progress Report

An integrated computational materials engineering (ICME) method is in development for rapid thermodynamic experimental investigation and high-fidelity computational modeling of refractory multi-principal element alloys (RMPEAs). These ultra-high-temperature (UHT) alloys are of interest for structural applications in extreme environments, but deficiency of reliable data, especially melting temperatures, impedes the prediction of alloys with favorable properties. The method leverages UHT capabilities and computational expertise of LLNL’s Materials Science Division and the McCormack Lab’s UHT conical nozzle levitation (CNL) system to iteratively map the Nb-Ta-Zr phase space, with focus on the liquidus surface, through targeted experiments selected by quantifying uncertainty in the thermodynamic model fitting parameters. This method will reduce the time to map uncharted RMPEA phase space and thereby accelerate discovery and development of advanced materials for applications in extreme environments.

36 MATERIALS SCIENCE↗
DOE OSTI2025

LAROMance Grade 91 Model Integration in NEML2

New reactor designs are targeting higher operating temperatures for increased thermal efficiency when compared to the current fleet of light water reactors. Designing structural components for these high temperature environments with reliable long-term operations requires material models that can accurately capture the deformation mechanisms active in these environments. The LAROMance surrogate material models are based on a database of mechanistic crystal plasticity simulations for high-temperature conditions. Inputs to the LAROMance models reflect the microstructural pedigree of the material, like dislocation densities and precipitate contents. Based on the evolution of these microstructural features, the LAROMance model provides the engineering scale constitutive model response. The LAROMance model was recently parameterized for Grade 91, a high temperature alloy. In the present work, the Grade 91 LAROMance model is implemented in the New Material Model Library, version 2 (NEML2). NEML2 provides a modular way to build material models from smaller blocks and was developed to vectorize the material update to efficiently run on modern computational architectures with graphics processing unit accelerators. NEML2 constitutive models can be used in simulations based on the multiphysics object-oriented simulation environment (MOOSE). This report provides details on the implementation of the Grade 91 LAROMance model in NEML2 and its verification of engineering scale finite element simulations in MOOSE.

42 - ENGINEERING↗
DOE OSTI2025

Probabilistic Deliverability Assessment of Distributed Energy Resources via Scenario-Based AC Optimal Power Flow

As electric grids decarbonize and distributed energy resources (DERs) become increasingly prevalent, interconnection assessments must evolve to reflect operational variability and control flexibility. This paper highlights key modeling limitations observed in practice and reviews approaches for modeling uncertainty. It then introduces a Probabilistic Deliverability Assessment (PDA) framework designed to complement and extend existing procedures. The framework integrates scenario-based AC optimal power flow (AC OPF), corrective dispatch, and optional multi-temporal constraints. Together, these form a structured methodology for quantifying DER utilization, deliverability, and reliability under uncertainty in load, generation, and topology. Outputs include interpretable metrics with confidence intervals that inform siting decisions and evaluate compliance with reliability thresholds across sampled operating conditions. A case study on Puerto Rico’s publicly available bulk power system model demonstrates the framework’s application using minimal input data, consistent with current interconnection practice. Across staged fossil generation retirements, the PDA identifies high-value DER sites and regions requiring additional reactive power support. Results are presented through mean dispatch signals, reliability metrics, and geospatial visualizations, demonstrating how the framework provides transparent, data-driven siting recommendations. The framework’s modular design supports incremental adoption within existing workflows, encouraging broader use of AC OPF in interconnection and planning contexts.

14 SOLAR ENERGY↗
NASA NTRS1974

CO2 photodissociation and vibrational excitation in the planetary atmospheres

The principal subjects of investigation were the determination of the CO2 photodissociation quantum yields at the wavelengths from 1200 A to 1500 A, and the efficiency of electronic-to-vibrational energy transfer in the systems 0(1D) + CO, N2, CO2 yields 0(3P) + CO N2, CO2 vibrational energies. Measurements on the photodissociation quantum yield of CO2 in the 1200-1500 A region show that it is wavelength dependent, and for the six atomic line sources used, the quantum yield varied from 0.2 to 0.8. The data appear to fit the interpretation of stable CO2 bound states mixed with repulsive or predissociating states, since the low quantum yields coincide with the maximum structure in the CO2 absorption spectrum. The first reliable measurements were made on the efficiency of electronic-to-vibrational energy transfer in the systems 0(1D)-CO and 0(1D)-N2, using a uv resonance fluorescence technique. The 0(1D)-CO2 interaction was investigated by infrared techniques.

Slanger, T. G.↗
NASA NTRS1976

Ion thruster design and analysis

Questions concerning the mechanical design of a thruster are considered, taking into account differences in the design of an 8-cm and a 30-cm model. The components of a thruster include the thruster shell assembly, the ion extraction electrode assembly, the cathode isolator vaporizer assembly, the neutralizer isolator vaporizer assembly, ground screen and mask, and the main isolator vaporizer assembly. Attention is given to the materials used in thruster fabrication, the advanced manufacturing methods used, details of thruster performance, an evaluation of thruster life, structural and thermal design considerations, and questions of reliability and quality assurance.

Kami, S.↗
NASA NTRS1981

Control theoretics for large structural systems

The areas of research addressed include modeling identification for both the purposes of analysis and controls, design of structural control systems actuator sensor placement, and distributed sensing and actuation as opposed to co-located sensor and actuators. Also investigated are adaptive/learning processes that could more specifically be referred to as inflight testing procedures where a structure is tested during its deployment or assembly and during its orbital life at specific points where the characteristics of the structure for the purpose of tuning the control system are identified. Another area is redundancy management techniques for structural systems. This is important because of the reliability issue for managing multiple very large numbers of sensors and actuators.

Montgomery, R. C.↗
NASA NTRS1981

Cleanroom software development

The 'cleanroom' software development process is a technical and organizational approach to developing software with certifiable reliability. Key ideas behind the process are well structured software specifications, randomized testing methods and the introduction of statistical controls; but the main point is to deny entry for defects during the development of software. This latter point suggests the use of the term 'cleanroom' in analogy to the defect prevention controls used in the manufacturing of high technology hardware. In the 'cleanroom', the entire software development process is embedded within a formal statistical design, in contrast to executing selected tests and appealing to the randomness of operational settings for drawing statistical inferences. Instead, random testing is introduced as a part of the statistical design itself so that when development and testing are completed, statistical inferences are made about the operation of the system.

Dyer, M.↗
NASA NTRS1984

NASA OAST perspective

An advanced OTV is one of a number of advanced STS vehicles that the NASA OAST Space Systems Division Transportation Systems Office identified as candidates for future vehicle development. Vehicle requirements as well as technology needs and need dates were established and technology programs initiated to support those potential developments in a timely manner. It is assumed that advanced OTV will be space based and fully reusable for low cost operations, use aeroassist for return to low-Earth-orbit, and evolve to a man-rated system. The propulsion system will need to maintain high performance over a wide thrust range for mission flexibility, ranging from the transfer of large, acceleration limited structures from LEO to GEO, to demanding high reliability round-trip manned missions. Technology advances are needed in propulsion, aerobraking, low-gravity cryogenic fluid management, and in environmentally compatible, low-loss cryogenic tankage. In addition, diagnostic instrumentation for monitoring the health of on-board components and systems, and automated check-out capability will enhance low-cost space based OTV operations.

Stephenson, F.↗
NASA NTRS1984

Recent developments in semiconductor research

Recent findings drawn from various laboratories focused toward a new understanding of the nature of crystal growth and how impurities are incorporated or excluded from the lattice were considered. From these findings a heuristic approach is given for improving the uniformity and charge carrier concentration of thin semiconductor films. Such improvement is considered essential to achieve respectable yield on large scale integrated circuits. A tentative conclusion is drawn which indicates that if the host compound crystal reactants are provided to the growing crystal surface in a reasonably stoichiometric manner, it is virtually impossible to include impurities into a growing crystal surface held at a sufficiently low temperature; impurities are incorporated into the crystal by gettering action of crystal defects located one and two monlayers beneath the growing surface. Devices in 3-5 semiconductors based on heterojunctions and two dimensional electron gases are noted and reliability concerns are voiced. Alternatives and novel device structures such as truly single crystal high quality silicon on insulator and beta silicon carbide devices are presented.

Yoder, M. N.↗
NASA NTRS1985

A sequential linear optimization approach for controller design

A linear optimization approach with a simple real arithmetic algorithm is presented for reliable controller design and vibration suppression of flexible structures. Using first order sensitivity of the system eigenvalues with respect to the design parameters in conjunction with a continuation procedure, the method converts a nonlinear optimization problem into a maximization problem with linear inequality constraints. The method of linear programming is then applied to solve the converted linear optimization problem. The general efficiency of the linear programming approach allows the method to handle structural optimization problems with a large number of inequality constraints on the design vector. The method is demonstrated using a truss beam finite element model for the optimal sizing and placement of active/passive-structural members for damping augmentation. Results using both the sequential linear optimization approach and nonlinear optimization are presented and compared. The insensitivity to initial conditions of the linear optimization approach is also demonstrated.

Horta, L. G.↗
NASA NTRS1985

Effects of buoyancy on gas jet diffusion flames - Experiment and theory

Theoretical and experimental research on the effects of buoyancy on gas-jet diffusion flames is described. Part of this research involves an assessment of existing data obtained under reduced-gravity conditions. The results show that uncertainties in the current understanding of flame structure exist and further research is required before reliable predictions of ignition, stabilization, and propagation of flames under microgravity conditions can be made. Steady-state and transient theories have been developed and used in the analysis of existing drop-tower data and new data obtained from a stationary experiment involving inverted flames. The result of this research has led to the definition of a microgravity experiment to be performed in space.

Edelman, R. B.↗