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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Steady state likelihood ratio sensitivity analysis for stiff kinetic Monte Carlo simulations

Kinetic Monte Carlo simulation is an integral tool in the study of complex physical phenomena present in applications ranging from heterogeneous catalysis to biological systems to crystal growth and atmospheric sciences. Sensitivity analysis is useful for identifying important parameters and rate-determining steps, but the finite-difference application of sensitivity analysis is computationally demanding. Techniques based on the likelihood ratio method reduce the computational cost of sensitivity analysis by obtaining all gradient information in a single run. However, we show that disparity in time scales of microscopic events, which is ubiquitous in real systems, introduces drastic statistical noise into derivative estimates for parameters affecting the fast events. In this work, the steady-state likelihood ratio sensitivity analysis is extended to singularly perturbed systems by invoking partial equilibration for fast reactions, that is, by working on the fast and slow manifolds of the chemistry. Derivatives on each time scale are computed independently and combined to the desired sensitivity coefficients to considerably reduce the noise in derivative estimates for stiff systems. The approach is demonstrated in an analytically solvable linear system.

Núñez, M.↗
DOE OSTI2015

SU-E-T-258: Development of a New Patient Set-Up Monitoring System Using Force Sensing Resistor (FSR) Sensor for the Radiation Therapy

Purpose: The purpose of this work is to develop a new patient set-up monitoring system using force sensing resistor (FSR) sensors that can confirm pressure of contact surface and evaluate its feasibility. Methods: In this study, we focused on develop the patient set-up monitoring system to compensate for the limitation of existing optical based monitoring system, so the developed system can inform motion in the radiation therapy. The set-up monitoring system was designed consisting of sensor units (FSR sensor), signal conditioning devices (USB cable/interface electronics), a control PC, and a developed analysis software. The sensor unit was made by attaching FSR sensor and dispersing pressure sponge to prevent error which is caused by concentrating specific point. Measured signal from the FSR sensor was sampled to arduino mega 2560 microcontroller, transferred to control PC by using serial communication. The measured data went through normalization process. The normalized data was displayed through the developed graphic user interface (GUI) software. The software was designed to display a single sensor unit intensity (maximum 16 sensors) and display 2D pressure distribution (using 16 sensors) according to the purpose. Results: Changes of pressure value according to motion was confirmed by the developed set-up monitoring system. Very small movement such as little physical change in appearance can be confirmed using a single unit and using 2D pressure distribution. Also, the set-up monitoring system can observe in real time. Conclusion: In this study, we developed the new set-up monitoring system using FSR sensor. Especially, we expect that the new set-up monitoring system is suitable for motion monitoring of blind area that is hard to confirm existing optical system and compensate existing optical based monitoring system. As a further study, an integrated system will be constructed through correlation of existing optical monitoring system. This work was supported by the Industrial R&D program of MOTIE/KEIT. [10048997, Development of the core technology for integrated therapy devices based on real-time MRI guided tumor tracking] and the Mid-career Researcher Program (2014R1A2A1A10050270) through the National Research Foundation of Korea funded by the Ministry of Science, ICT&Future Planning.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

What is (quantitative) system dynamics modeling? Defining characteristics and the opportunities they create

A clear definition of system dynamics modeling can provide shared understanding and clarify the impact of the field. We introduce a set of characteristics that define quantitative system dynamics, selected to capture core philosophy, describe theoretical and practical principles, and apply to historical work but be flexible enough to remain relevant as the field progresses. The defining characteristics are: (1) models are based on causal feedback structure, (2) accumulations and delays are foundational, (3) models are equation-based, (4) concept of time is continuous, and (5) analysis focuses on feedback dynamics. We discuss the implications of these principles and use them to identify research opportunities in which the system dynamics field can advance. These research opportunities include causality, disaggregation, data science and AI, and contributing to scientific advancement. Progress in these areas has the potential to improve both the science and practice of system dynamics.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Evaluation of noise pollution in urban traffic hubs—Noise maps and measurements

A study was made of some of the main traffic hubs in a Latin American metropolis, in order to determine the presence or absence of noise by means of noise measurements and acoustic mapping. To characterize noise in the evaluated road stretches, 232 measurements were taken at different points. The Predictor software package was used for the noise mapping calculations. Noise sensitive areas, e.g., hospitals, were identified in the evaluated road stretches. Noise maps were calculated for two hospitals, showing the current levels of noise that reach their facades. Hypothetical scenarios were simulated by making changes in the composition of traffic and total number of vehicles, and an assessment was made of the potential influence of these modifications in reducing the noise levels reaching the facades of the buildings in question. The simulations indicated that a 50% reduction in total traffic flow, or a 50% reduction in heavy vehicle traffic flow, would reduce the noise levels by about 3 dB(A). - Highlights: • Evaluation of noise pollution in urban traffic hubs • Street systems • Environmental noise impacts • Noise mapping.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

High throughput calculations for a dataset of bilayer materials

Bilayer materials made of 2D monolayers are emerging as new systems creating diverse opportunities for basic research and applications in optoelectronics, thermoelectrics, and topological science among others. Herein, we present a computational bilayer materials dataset containing 760 structures with their structural, electronic, and transport properties. Different stacking patterns of each bilayer have been framed by analyzing their monolayer symmetries. Density functional theory calculations including van der Waals interactions are carried out for each stacking pattern to evaluate the corresponding ground states, which are correctly identified for experimentally synthesized transition metal dichalcogenides, graphene, boron nitride, and silicene. Binding energies and interlayer charge transfer are evaluated to analyze the interlayer coupling strength. Our dataset can be used for materials screening and data-assisted modeling for desired thermoelectric or optoelectronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Study of movement of the western and central belts of Peninsular Malaysia using GPS data analysis

Since the large earthquakes in Sumatera and Nias, there were some tremors incidents at Bukit Tinggi. Therefore, a study on the earth’s crust movement and the effects of the earthquake in Indonesia on the tectonic blocks of Peninsular Malaysia have been carried out using GPS data analysis. GPS data from five MyRTKnet stations within Peninsular Malaysia have been analyzed to monitor the movement of two major tectonic blocks of Peninsular Malaysia which are the western belt represented by the Behrang (BEHR) and UPM Serdang (UPMS) stations and the central belt represented by Bentong (BENT), Jerantut (JRNT) and Temerloh (TLOH) stations. GPS data recorded from 2005 to 2010 were analysed based on horizontal and vertical displacements of the respective stations by using Trimble Business Centre (TBC) software. Based on the results of accumulated displacements of recorded GPS data from January 2006 to December 2013, it shows that the western belt which represented by UPMS has shifted 0.096m towards northwest with changes of ellipsoidal height of +0.030m while the central belt which represented by TLOH has shifted 0.080m towards northwest with changes of ellipsoidal height of −0.015m. Meanwhile, BENT station which is located on the Bentong-Raub suture zone turns to its original position as well as JRNT station. However, BEHR station which are located in western belt do not show any movements. All of these movements may be due to the influence of reactive faults in the stations area stimulated by several large earthquakes that occurred in 2005 to 2010. Study on using the GPS data analysis and combine with integrated geophysical methods are necessary to understand in detail about the tectonic evolution of Peninsular Malaysia.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Global structure search for molecules on surfaces: Efficient sampling with curvilinear coordinates

Efficient structure search is a major challenge in computational materials science. Here, we present a modification of the basin hopping global geometry optimization approach that uses a curvilinear coordinate system to describe global trial moves. This approach has recently been shown to be efficient in structure determination of clusters [C. Panosetti et al., Nano Lett. 15, 8044–8048 (2015)] and is here extended for its application to covalent, complex molecules and large adsorbates on surfaces. The employed automatically constructed delocalized internal coordinates are similar to molecular vibrations, which enhances the generation of chemically meaningful trial structures. By introducing flexible constraints and local translation and rotation of independent geometrical subunits, we enable the use of this method for molecules adsorbed on surfaces and interfaces. For two test systems, trans-β -ionylideneacetic acid adsorbed on a Au(111) surface and methane adsorbed on a Ag(111) surface, we obtain superior performance of the method compared to standard optimization moves based on Cartesian coordinates.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Numerical Analysis of Liquid Metal MHD Flow and Heat Transfer for Open-Surface Li Divertor in FNSF

Within the ongoing U.S.-based program on the development of liquid metal plasma-facing components, numerical simulations and analyses are performed to address the feasibility of the open-surface Li divertor. In the previous scoping studies (Smolentsev, 2021), heat-removal capabilities of the divertor were assessed using a simplified flow model for a slug-type velocity profile and constant flow thickness. Here, new analyses take into account forces acting on the flowing Li layer. Three reduced-order mathematical models are applied under the conditions of the U.S. Fusion Nuclear Science Facility (FNSF) to access magnetohydrodynamic (MHD) flow development effects, velocity distribution, and surface waves: 1) fully developed MHD flow; 2) quasi-2-D developing MHD flow; and 3) multiphase MHD flow. The obtained results for MHD flows and the surface heat flux computed with the plasma code scrape-off layer plasma simulation for ITER (SOLPS-ITER) are then used as input data to compute the temperature distribution in the divertor by solving the convection–diffusion energy equation.

Smolentsev, Sergey↗
DOE OSTI2019

Memristive networks: From graph theory to statistical physics

In this work, we provide an introduction to a very specific toy model of memristive networks, for which an exact differential equation for the internal memory which contains the Kirchhoff laws is known. In particular, we highlight how the circuit topology enters the dynamics via an analysis of directed graph. We try to highlight in particular the connection between the asymptotic states of memristors and the Ising model, and the relation to the dynamics and statics of disordered systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Extreme Environment Materials

Extreme Environment Materials includesRadiation effects on thermal transport, mass transport, and mechanical behavior of materials with applications in nuclear energy Harsh environments – radiation, temperature, chemical Experimentation and evaluation that validates structural materials and computational models for existing and advanced nuclear systems Standards and code development.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Multi-Scale Modeling Framework for Mercury Biogeochemistry

Multi-Scale modeling of mercury (Hg) geochemical speciation and reactions has been performed by integrating atomistic quantum chemical calculations with continuum scale speciation models. Major progress has been made in the improvement of quantum chemical models to calculate critical thermodynamic data for Hg complexes in aquatic environments. Rapid and reliable quantum chemical approaches have been developed for calculating acid dissociation constants (pK a ) and stability constants (log K), with calculated mean unsigned errors of 0.5 and 1.5 log units, respectively for ligand molecules and Hg complexes. At the continuum scale, systematic analysis of uncertainty propagation in mercury (Hg) speciation modeling has been conducted and was used to identify environmental conditions under which thermodynamic constant uncertainties are significant and recommended to be accounted for. The integrated framework for multi-scale modeling of mercury geochemistry is open to the research community through the web-based multiscale modeling aqueous speciation resource, AQUA-MER. The improved quantum chemical approaches for thermodynamic constant calculations are accessible through AQUA-MER and can be used to provide the missing constants in the continuum scale speciation calculations. In addition to low molecular mass Hg complex speciation, modeling natural aquatic environments also involve the transport of high molecular weight dissolved organic matter (DOM) in reactive flows simultaneously with equilibrium and kinetic reactions. To this end, atomistic MD simulations were performed to capture the details of aggregation, mechanisms and distribution of functional groups in DOM at the molecular level. The elemental composition and calculated bulk properties of the DOM models are in close agreement with experimental measurements. A travel-time based reactive transport model in the hyporheic zone of stream corridors was established for the multicomponent Hg-DOM-S system and implemented through PFLOTRAN.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

mystic : software for autonomous discovery and design under uncertainty

Throughout the diverse range of science and engineering applications, there is a growing desire to develop computational methods that can reliably predict the behavior of complex systems. Specifically, there is a strategic need for tools that can robustly forecast the behavior of complex physical systems, where data may be high-dimensional, noisy, or sparse, and models of the system may be time-dependent or include uncertainty. We use mystic to build tools that leverage statistical learning, physics-informed learning, and active learning in the efficient generation of reliably predictive surrogates for complex physical systems. mystic is a robust, proven, open-source optimization and uncertainty quantification toolkit with over a decade of use in the design and optimization of neutron instrumentation, solar-powered drones, and gasguns, and in iterative tuning of models for Raman spectroscopy and elastoplastic materials strength. Recent developments have focused on automated learning of statistically robust surrogates under uncertainty, with applications in materials in extreme environments, nanostructures, materials simulations and strength models, and the failure of shielding under particle radiation. In 2020, McKerns demonstrated active learning of optimally robust surrogates with respect to new simulated data for molecular dynamics simulations of materials mixing in warm dense matter, and is currently applying active learning to the automated steering of particle accelerator beams and the optimal design and control of quantum optical sensor instrumentation.

42 ENGINEERING↗
DOE OSTI2022

Inorganometallic Catalyst Design Center (ICDC) EFRC Accomplishments

The ICDC focused largely on heterogeneous catalysis of oxidative chemical transformations, especially those that came to prominence as natural gas (wet shale gas) supplanted crude oil as the primary feedstock in North America for carbon-based manufacturing of commodity chemicals. Driven by fracking-enabled access to enormous stores of shale-trapped wet gas, the feedstock change from oil to gas enabled a shift away from high-temperature catalytic breakdown of large hydrocarbons to catalytic build-up of C4, C3, C2, and C1 into desired intermediates, but now at much more modest temperatures. In turn, the much lower thermal force accompanying these kinds of reactions facilitates catalyst stabilization and characterization, including operando characterization, while slowing on-stream catalyst evolution (i.e., preserving catalyst structure), accommodating catalyst complexity, and enabling creation of uniform arrays of heterogeneous catalysts with single-atom or near-single-atom precision—at least for model systems. Together these features have proven to be a boon to hypothesis-driven catalysis science and to experimentally testable computation-based design advances and mechanism explication. The ICDC has greatly facilitated the integration of catalyst synthesis, advanced characterization, performance assessment, and computational elucidation—with advances in each of these realms spurring achievements in catalysis science and complementary realms.

03 NATURAL GAS↗
DOE OSTI2023

Nuclear-Integrated Energy Units: Advancing Cybersecurity for Resilient Energy Systems

Rapidly increasing usage of nuclear-integrated energy units has created new challenges in terms of cybersecurity. This paper discusses the potential cyberthreat challenges and cyber risks associated with the widespread adoption of these units, and the role of artificial intelligence (AI) and machine learning (ML) techniques in enhancing the security and resilience of these systems.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2022

A Roadmap for Quantum Interconnects

Created by Q-NEXT, a U.S. Department of Energy (DOE) National Quantum Information Science Research Center, this document is a roadmap for quantum interconnects research and its impact for quantum information science and technology. It is the outcome of the collective work of a large team of Q-NEXT members and participants from academia, industry and DOE national laboratories. The roadmap addresses the role of quantum interconnects in three emerging areas of quantum information: computing, communication and sensing. It reviews the materials, components and systems used for these purposes; summarizes relevant scientific questions and issues; and addresses the most pressing research needs. The document then distills these considerations into recommendations for strategic science and technology research imperatives for the next decade. In addition to informing Q-NEXT’s internal activities, the roadmap has also been created with a broader objective of developing a guide for key issues and research needed over the next decade for the worldwide scientific and engineering community interested in quantum information.

42 ENGINEERING↗