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Results for “Structure prediction”

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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Understanding the role of segmentation on process-structure–property predictions made via machine learning

Here, the present study investigated the effect of porosity surface determination methods on performance of machine learning models used to predict the tensile properties of AlSi10Mg processed by laser powder bed fusion from micro-computed tomography data. Machine learning models applied in this work include support vector machines, neural networks, decision trees, and Bayesian classifiers. The effects of isosurface thresholding and local gradient approaches for porosity segmentation, as well as image filtering schemes, on model precision were evaluated for samples produced under differing levels of global energy density.

36 MATERIALS SCIENCE↗
DOE OSTI2023

De novo design of protein structure and function with RFdiffusion

Abstract There has been considerable recent progress in designing new proteins using deep-learning methods 1–9 . Despite this progress, a general deep-learning framework for protein design that enables solution of a wide range of design challenges, including de novo binder design and design of higher-order symmetric architectures, has yet to be described. Diffusion models 10,11 have had considerable success in image and language generative modelling but limited success when applied to protein modelling, probably due to the complexity of protein backbone geometry and sequence–structure relationships. Here we show that by fine-tuning the RoseTTAFold structure prediction network on protein structure denoising tasks, we obtain a generative model of protein backbones that achieves outstanding performance on unconditional and topology-constrained protein monomer design, protein binder design, symmetric oligomer design, enzyme active site scaffolding and symmetric motif scaffolding for therapeutic and metal-binding protein design. We demonstrate the power and generality of the method, called RoseTTAFold diffusion (RFdiffusion), by experimentally characterizing the structures and functions of hundreds of designed symmetric assemblies, metal-binding proteins and protein binders. The accuracy of RFdiffusion is confirmed by the cryogenic electron microscopy structure of a designed binder in complex with influenza haemagglutinin that is nearly identical to the design model. In a manner analogous to networks that produce images from user-specified inputs, RFdiffusion enables the design of diverse functional proteins from simple molecular specifications.

Science & Technology - Other Topics↗
DOE OSTI2020

Comparison of fixed charge and polarizable models for predicting the structural, thermodynamic, and transport properties of molten alkali chlorides

Results from extensive molecular dynamics simulations of molten LiCl, NaCl, KCl, and RbCl over a wide range of temperatures are reported. Comparison is made between the “Polarizable Ion Model” (PIM) and the non-polarizable “Rigid Ion Model” (RIM). Densities, self-diffusivities, shear viscosities, ionic conductivities, and thermal conductivities are computed and compared with experimental data. In addition, radial distribution functions are computed from ab initio molecular dynamics simulations and compared with the two sets of classical simulations as well as experimental data. Here, the two classical models perform reasonably well at capturing structural and dynamic properties of the four molten alkali chlorides, both qualitatively and often quantitatively. With the singular exception of liquid density, for which the PIM is more accurate than the RIM, there are few clear trends to suggest that one model is more accurate than the other for the four alkali halide systems studied here.

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

Development of physically transparent, predictive structure-performance relationships for rational design of multi-component catalytic materials. Final Report

Solid surfaces act as catalysts for many important chemical processes, including commodity chemicals production, energy conversion and pollution mitigation. The outcome of catalytic processes is mainly governed by interactions of adsorbates with active sites on the catalyst surface. These interactions can be dramatically affected by the changes in the local characteristics of the active site, which can be accomplished by an introduction of various promoters and poisons, or by alloying with other metal atoms. In fact, many commercial heterogeneous catalysts contain metal nanoparticles promoted by various additives. Our goal is to develop fundamental understanding about the impact of perturbations in the local geometry of a catalytic site on the local surface reactivity. These insights are crucial for a more systematic and rational catalyst design. The project aims to advance the field of catalysis by formulating reliable structure/performance relationships and utilizing these relationships to identify novel catalytic materials. Benefits for DOE and our society are in the development of fundamental theories that guide the process of discovery of energy-efficient and environmentally friendly heterogeneous catalysis.

36 MATERIALS SCIENCE↗
NASA NTRS1979

Full-coverage film cooling: 3-dimensional measurements of turbulence structure and prediction of recovery region hydrodynamics

Hydrodynamic measurements were made with a triaxial hot-wire in the full-coverage region and the recovery region following an array of injection holes inclined downstream, at 30 degrees to the surface. The data were taken under isothermal conditions at ambient temperature and pressure for two blowing ratios: M = 0.9 and M = 0.4. Profiles of the three main velocity components and the six Reynolds stresses were obtained at several spanwise positions at each of the five locations down the test plate. A one-equation model of turbulence (using turbulent kinetic energy with an algebraic mixing length) was used in a two-dimensional computer program to predict the mean velocity and turbulent kinetic energy profiles in the recovery region. A new real-time hotwire scheme was developed to make measurements in the three-dimensional turbulent boundary layer over the full-coverage surface.

Yavuzkurt, S.↗
NASA NTRS1990

A methodology for probabilistic prediction of structural failures of launch vehicle propulsion systems

A quantitative methodology for estimating the probability of occurrence of critical structural failure modes of launch vehicle propulsion systems during mission operation is presented. In this approach, engineering analysis models that characterize specific failure modes based on the physics and mechanics of the failure phenomenon are used in a prescribed probabalistic structure in which quantified uncertainty in the information used in the analysis and quantified uncertainty of the engineering analysis models themselves are both considered in estimating failure risk. The methodology is applicable to high cycle fatigue, low cycle fatigue, flaw propagation stress rupture, and other failure modes of launch vehicle propulsion systems and other space-flight systems. The probabalistic failure assessment presented provides the capability of performing quantitative analyses to rank options to improve reliability, thereby enabling limited financial resources of development and improvement programs to be more effectively allocated.

Moore, N.↗
NASA NTRS1995

Structural Damage Prediction and Analysis for Hypervelocity Impact. UDRI Light Gas Gun Test Data Summaries

The HEX bumper was originally developed for use with the Defensive Shields Demonstration (DSD) Program. The University of Dayton Research Institute was a subcontractor to the Martin Marietta Astronautics Group in Denver Colorado at the time the HEX bumper was designed for use on the DSD Program. The design originated at the University and was essentially made available to interested parties. All HEX bumpers used in the DSD Program were fabricated at the University by rolling sheet stock through a special set of rollers. Two pieces of 3003-H14 aluminum sheet were rolled to produce the bumpers evaluated in Shots 4-1302 and 4-1304. A brief summary of the results of these tests is given in below. Contact prints of the multiple-exposure, orthogonal view radiographs of the debris clouds produced by the tests are attached. A sketch of the HEX bumper design is also attached.

Source record↗
NASA NTRS1995

Structural Damage Prediction and Analysis for Hypervelocity Impact. BUMPERII Suggestion and Problem Reports

In the course of preparing the SD_SURF space debris analysis code, several problems and possibilities for improvement of the BUMPERII code were documented and sent to MSFC. These suggestions and problem reports are included here as a part of the contract final report. This includes reducing BUMPERII memory requirements, compiling problems with BUMPERII, FORTRAN-lint analysis of BUMPERII, and error in function PRV in BUMPERII.

Source record↗
NASA NTRS1995

Structural Damage Prediction and Analysis for Hypervelocity Impact: Properties of Largest Fragment Produced by Hypervelocity Impact of Aluminum Spheres with Thin Aluminum Sheets

Results of a series of hypervelocity impact tests are presented. In these tests, 1.275-g, 9.53-mm-diameter, 2017-T4 aluminum spheres were fired at normal incidence at eight thicknesses of 6061-T6 aluminum sheet. Bumper thickness to projectile diameter (t/D) ratio ranged from 0.026 to 0.424. Nominal impact velocity was 6.7 km/s. Results of five tests using 6.35, 9.53, and 12.70-mm-diameter aluminum spheres and other aluminum alloy bumpers are also given. A large chunky fragment of projectile was observed at the center of the debris clouds produced by the impacts. The equivalent diameter of this large fragment ranged from 5.5 mm for the lowest t/D ratio to a minimum of 0.6 mm for the case where maximum breakup of the projectile occurred (t/D approximately 0.2 to 0.3). When the t/D ratio was 0.42, numerous large flaky fragments were evenly distributed in the external bubble of bumper debris. Velocity of the large central fragments decreased continuously with increasing t/D ratio, ranging from about 99 percent to less than 80 percent of the impact velocity. The change in the velocity of small fragments spalling from the rear of the projectile was used to obtain a relationship showing a linear increase in the size of the central projectile fragment with decrease in the shock-induced stress in the projectile.

Piekutowski, Andrew J.↗