Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “computational physics”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 253 records · Page 14

Delivering Contextual Knowledge and Critical Skills of Disruptive Technologies through Problem-Based Learning in Research Experiences for Undergraduates Setting

The recent development in transportation, such as energy-efficient and autonomous vehicles, defines a condition for the students in transportation engineering. Students in the field of transportation engineering should be ready upon their graduation with new knowledge and skills that are compatible with the need of the industry and sustainable engineering practices.During summers of 2018 and 2019, we developed and implemented an eight-week program to increase the knowledge and skills of students coming from multidisciplinary fields related to autonomous vehicles. Problem of “How much will platooning reduce fuel consumption and emissions per vehicle mile traveled?” was instrumentalized in subsequent activities to introduce the comprehensive knowledge structure of autonomous vehicles.The engineering concept of reducing the cost and sustainability was embedded in the leading research question that helped us to develop and implement activities on an overall knowledge structure in autonomous vehicles. The goal of using problem-based learning activities was not to encourage the students to focus on reaching the solution merely. We aimed to introduce the multidisciplinary knowledge and critical skills aspects of learning about disruptive technologies.In this paper, we will discuss how a multidisciplinary research approach was incorporated into a problem-based learning activity. The students were introduced the subjects related to math, physics, computer science, and biology as the integration of the knowledge structure of autonomous vehicles. We will also present the results on students’ use of critical skills such as machine learning and computer programming.

Comert, Gurcan↗

Proceedings of RIKEN BNL Research Center Workshop

The twelfth evaluation of the RIKEN BNL Research Center (RBRC) took place on November 6 – 8, 2012 at Brookhaven National Laboratory. The members of the Scientific Review Committee (SRC), present at the meeting, were: Prof. Wit Busza, Prof. Miklos Gyulassy, Prof. Kenichi Imai, Prof. Richard Milner (Chair), Prof. Alfred Mueller, Prof. Charles Young Prescott, and Prof. Akira Ukawa. We are pleased that Dr. Hideto En’yo, the Director of the Nishina Institute of RIKEN, Japan, participated in this meeting both in informing the committee of the activities of the RIKEN Nishina Center for Accelerator- Based Science and the role of RBRC and as an observer of this review. In order to illustrate the breadth and scope of the RBRC program, each member of the Center made a presentation on his/her research efforts. This encompassed three major areas of investigation: theoretical, experimental and computational physics. In addition, the committee met privately with the fellows and postdocs to ascertain their opinions and concerns. Although the main purpose of this review is a report to RIKEN management on the health, scientific value, management and future prospects of the Center, the RBRC management felt that a compendium of the scientific presentations are of sufficient quality and interest that they warrant a wider distribution. Therefore we have made this compilation and present it to the community for its information and enlightenment.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

PS2013 Satellite Workshop on Photosynthetic Light-Harvesting Systems

These funds were used for partial support of the PS2013 Satellite Workshop on Photosynthetic Light-Harvesting Systems, that was held on 8-11 August, 2013, at Washington University, St. Louis, MO. This conference, held in conjunction with the 16th International Congress on Photosynthesis/St. Louis, continued a long tradition of light-harvesting satellite conferences that have been held prior to the previous six international photosynthesis congresses. In this Workshop, the basis was explored for the current interest in replacing fossil fuels with energy sources derived form direct solar radiation, coupled with light-driven electron transport in natural photosynthetic systems and how they offer a valuable blueprint for conversion of sunlight to useful energy forms. This was accomplished through sessions on the initial light-harvesting events in the biological conversion of solar energy to chemically stored energy forms, and how these natural photosynthetic processes serve as a guide to the development of robust bio-hybrid and artificial systems for solar energy conversion into both electricity or chemical fuels. Organized similar to a Gordon Research Conference, a lively, informal and collegial setting was established, highlighting the exchange of exciting new data and unpublished results from ongoing studies. A significant amount of time was set aside for open discussion and interactive poster sessions, with a special session devoted to oral presentations by talented students and postdoctoral fellows judged to have the best posters. This area of research has seen exceptionally rapid progress in recent years, with the availability of a number of antenna protein structures at atomic resolution, elucidation of the molecular surface architecture of native photosynthetic membranes by atomic force microscopy and the maturing of ultrafast spectroscopic and molecular biological techniques for the investigation and manipulation of photosynthetic systems. The conferees represented a diverse international and multidisciplinary group, with over 160 individuals attending from a total of 17 different countries. Attendees came from a wide range of fields assuring that the widest possible interdisciplinary exchanges. They included prominent biochemists, biophysicists, plant physiologists, chemical physicists, as well as theoretical and computational physical chemists, who presented their research findings or to hear the latest advances in this very dynamic field. In the choice of speakers, a balance was created between established scientists and young, emerging researchers, given this opportunity to showcase their results. Sessions were held on electronic and vibrational coherence including coherent sharing of excitations among donor and acceptor molecules during excitation energy transfer, nonphotochemical quenching, acclimation to light environments, evolution, adaptation and biodiversity of light-harvesting pigment-protein complexes, their structure and membrane organization, spectroscopy and dynamics, as well as artificial antenna systems. A joint session was also held with the participants from the Cyanobacterial Satellite Conference. A special issue of Photosynthesis Research devoted to light harvesting (Volume 121, Issue No. 1, July 2014) has recently appeared which contains peer-reviewed original research contributions arising from talks and posters presented at the PS2013 Satellite Workshop on Photosynthetic Light-Harvesting Systems. Edited by the Organizers of the Workshop, Robert E. Blankenship, Harry A. Frank and Robert A. Niederman, it includes topics ranging from the isolation of new bacteriochlorophyll species from green bacteria, temperature effects on the excited states of the newly discovered chlorophyll (Chl) ƒ, new architectures for enhancing energy capture by biohybrid light-harvesting complexes, forces governing the formation of light-harvesting rings, spectroscopy of carotenoids of algae and diatoms and the supramolecular organization of caroteno-Chl proteins in diatoms, the molecular basis for urea dissociation of phycocyanin trimers and the role of vibronic molecular excitation theory in describing the spectral dynamics of pigment-protein complexes.

14 SOLAR ENERGY↗

Workshop on Incomplete Network Data Held at Sandia National Labs – Livermore

While network analysis is applied in a broad variety of scientific fields (including physics, computer science, biology, and the social sciences), how networks are constructed and the resulting bias and incompleteness have drawn more limited attention. For example, in biology, gene networks are typically developed via experiment -- many actual interactions are likely yet to be discovered. In addition to this incompleteness, the data-collection processes can introduce significant bias into the observed network datasets. For instance, if you observe part of the World Wide Web network through a classic random walk, then high degree nodes are more likely to be found than if you had selected nodes at random. Unfortunately, such incomplete and biasing data collection methods must be often used.

97 MATHEMATICS AND COMPUTING↗

Iowa State University – Final Report for SciDAC3/NUCLEI project

The Iowa State University (ISU) contributions to the NUCLEI project are focused on developing, implementing and running an efficient and scalable configuration interaction code (Many-Fermion Dynamics – nuclear or MFDn) for leadership class supercomputers addressing forefront research problems in low-energy nuclear physics. We investigate nuclear structure and reactions with realistic nucleon-nucleon (NN) and three-nucleon (3N) interactions. We select a few highlights from our work that has produced a total of more than 82 refereed publications and more than 109 invited talks under SciDAC3/NUCLEI.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

An Introduction of Numerical Methods for Unconstrained Nonlinear Equations

Many applications in computational physics are nonlinear problems. These nonlinear problems include quantitative object reconstruction problems, inverse transport problems, nuclear weapon design problems, and particle tracking on unstructured meshes. The numerical algorithms used to solve nonlinear equations should be robust, reliable, and efficient. Numerical methods for unconstrained nonlinear equations are introduced in the slides.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Correlation of Injury Simulation with Clinical Assessment of Traumatic Brain Injury

This report contains a summary of our efforts to correlate head injury simulations predicting intracranial fluid cavitation with clinical assessments of brain injury from blunt impact to the head. Magnetic resonance imaging (MRI) data, collected on traumatic brain injury (TBI) subjects by researchers at the MIND Institute of New Mexico, was acquired for the current work. Specific blunt impact TBI case histories were selected from the TBI data for further study and possible correlation with simulation. Both group and single-subject case histories were examined. We found one single-subject case that was particularly suited for correlation with simulation. Diffusion tensor image (DTI) analysis of the TBI subject identified white matter regions within the brain displaying reductions in fractional anisotropy (FA), an indicator of local damage to the white matter axonal structures. Analysis of functional magnetic resonance image (fMRI) data collected on this individual identified localized regions of the brain displaying hypoactivity, another indicator of brain injury. We conducted high fidelity simulations of head impact experienced by the TBI subject using the Sandia head-neck-torso model and the shock physics computer code CTH. Intracranial fluid cavitation predictions were compared with maps of DTI fractional anisotropy and fMRI hypoactivity to assess whether a possible correlation exists. The ultimate goal of this work is to assess whether one can correlate simulation predictions of intracranial fluid cavitation with the brain injured sites identified by the fMRI and DTI analyses. The outcome of this effort is described in this report.

59 BASIC BIOLOGICAL SCIENCES↗

Remote Sensing of Dynamic Events [Slides]

Research into using advanced methods for remote sensing applications. A particular interest is in remote sensing of dynamic events involving high explosives (HE) and estimating parameters (e.g., temperature) that characterize the fireball. However, the research is interested in machine learning (ML) for infrared remote sensing in general. The motivation is to improve remote sensing methods of dynamic events to help with validation of computational physics codes.

47 OTHER INSTRUMENTATION↗

On the Development of Godunov Methods and Their Application to Gasdynamics

We are interested in developing the most accurate numeral models to simulate Gadynamics of explosions. But we must first recognize that there is no unique way to discretize the partial differential equations (PDEs) of gas dynamics, and also, there is no unique method to integrate the discretized forms of these equations. This has spawned a variety of numerical methods (religions*) that attempt to solve this conundrum, for example: Artificial Viscosity method created by the American mathematician John von Neumann, Flux-Corrected-Transport (FCT) method invented by Dr. Jay Boris, founder of the Laboratory for Computational Physics (LCP) at NRL, WENO method developed by Professor Stan Osher of UCLA and Professor Bjorn Enquist of U. Texas, and Godunov method by Academician Sergei Konstantinovich Godunov, Professor of the Sobolev Institute of Mathematics, RAS, in Novosibirsk to name just a few.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Multi-Resolution Characterization of the Coupling Effects of Molten Salts, High Temperature and Irradiation on Intergranular Fracture

This project focused on providing a fundamental physico-chemical understanding of the coupling mechanisms of corrosion- and radiation-induced degradation at material-salt interfaces in Ni-based alloys operating in emulated Molten Salt Reactor(MSR) environments through the use of a unique suite of aging experiments, in-situ nanoscale characterization experiments on these materials, and multi-physics computational models. The technical basis and capabilities described in this report bring us a step closer to accelerate the deployment of MSRs by closing knowledge gaps related to materials degradation in harsh environments.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Correlation of Injury Simulation with Clinical Assessment of Traumatic Brain Injury

This report contains a summary of our efforts to correlate head injury simulations predicting intracranial fluid cavitation with clinical assessments of brain injury from blunt impact to the head. Magnetic resonance imaging (MRI) data, collected on traumatic brain injury (TBI) subjects by researchers at the MIND Institute of New Mexico, was acquired for the current work. Specific blunt impact TBI case histories were selected from the TBI data for further study and possible correlation with simulation. Both group and single-subject case histories were examined. We found one single-subject case that was particularly suited for correlation with simulation. Diffusion tensor image (DTI) analysis of the TBI subject identified white matter regions within the brain displaying reductions in fractional anisotropy (FA), an indicator of local damage to the white matter axonal structures. Analysis of functional magnetic resonance image (fMRI) data collected on this individual identified localized regions of the brain displaying hypoactivity, another indicator of brain injury. We conducted high fidelity simulations of head impact experienced by the TBI subject using the Sandia head-neck-torso model and the shock physics computer code CTH. Intracranial fluid cavitation predictions were compared with maps of DTI fractional anisotropy and fMRI hypoactivity to assess whether a possible correlation exists. The ultimate goal of this work is to assess whether one can correlate simulation predictions of intracranial fluid cavitation with the brain injured sites identified by the fMRI and DTI analyses. The outcome of this effort is described in this report.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Development of Transient Coupled Chemical-Thermal-Fluid Multiphysics Simulation for Unsealed, Vented Aluminum-clad Spent Nuclear Fuel Storage Canister

As the second step towards modeling three-dimensional (3D) multi-physics computational fluid dynamics (CFD) of the unsealed containers in the IFSF facility, the previous methodology used for developing the sealed DOE standard canister model was utilized here. This 3D CFD model considers unsealed canister with small mass exchange with surrounding air as time evolves in the simulation and contains a larger network of chemical reactions to consider due to several of the side reactions occurring in the presence of water vapor, nitrogen, oxygen and carbon dioxide rather than a helium backfilled canister. Similar to the sealed system, the set of full radiolytic chemical reactions of bulk moist air were established, and then reduced to a more manageable set of equations for the computational efficiency of the 3D CFD simulation. Due to the similar size of the unsealed canisters to the sealed DOE canisters, it is assumed that the chemical and thermal response times to changes in the conditions remains similar such that the same time-stepping algorithm can be utilized. This report documents the theory of the model, workflow to establish radiolysis reaction network, and initial simulations of the evolutions of thermal fields, hydrogen gas and nitric acid concentrations within unsealed canisters in conditions relevant to INL INTEC CPP-603 over a long period of time.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Transient Coupled Chemical-Thermal-Fluid Field Simulation for Sealed Aluminum-clad Spent Nuclear Fuel Storage Canister

As the first step toward developing three-dimensional (3D) multi-physics computational fluid dynamics (CFD) model for unsealed and vented canister storage system, a 3D CFD model coupled with bulk gas radiolysis reactions was developed first for sealed DOE standard canisters filled with inert gas and trace amount of air and water. The workflow for constructing canister-scale 3D CFD models and coupling with gas phase radiolysis reactions were established, which can be readily extended to unsealed, vented canister storage system. This interim milestone report documents the theory of the model, workflow to establish radiolysis reaction network, and initial simulations of the evolutions of thermal fields and hydrogen gas concentrations within sealed DOE standard canisters over long period of time. In addition, a mesh refinement test was done to show that increasing the models mesh refinement had negligible impact upon the temperature profiles.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Modeling of Reactor Design and Optimization for Scale-Up of the Catalyxx Process for Ethanol Conversion to Higher Alcohol Biofuels

This report summarizes the results of a collaborative efforts between Oak Ridge National Laboratory (ORNL) and Catalyxx Inc. to investigate scale-up of Catalyxx’s Ethanol upgrading to higher alcohols process. The study was funded by the U.S. Department of Energy (DOE) Bioenergy Technologies Office (BETO) under CRADA (Cooperative Research and Development Agreement) No: NFE-20-08396. The project is part of the Direct Funding Opportunity (DFO) for Computational Science to Enable Bioenergy program which utilized computational toolsets developed by the Consortium for Computational Physics and Chemistry, a multi-laboratory consortium in BETO. The report here summarizes a packed-bed reactor modeling effort spanning the range from lab to industrial scale (from 4 gram to 5-ton catalyst beds), and examining reactor design, process optimization strategies, and suggested design and operating conditions for Catalyxx’s ethanol upgrading plants. The results in this report have been shared in monthly steering meetings and presentations are available in the shared data house owned by Catalyxx. The modeling effort helped to define optimum operation conditions for maximum alcohol selectivity and yield: i.e., temperature control scenarios ranging from adiabatic to isothermal, feed rate, pressure, and inlet H 2 /Ethanol ratio. The modeling results were verified at lab-(4 gram) and pre-pilot (4 kg) scales and has been used to evaluate a 5-ton packed-bed reactor and identify operating conditions to maximize the butanol yield. Special focus was given to understanding mass-transfer effects in the pre-pilot and pilot-scale reactors, over the domain of flow rate, pressure, feed composition, pellet size, shape, porosity, bed voidage, and reactor dimensions (i.e., length/diameter). Modeling was also used to evaluate innovative reactor design concepts such as water removal to improve alcohol selectivity and yield, and a reactor with an additional side inlet to facilitate quenching. These concepts were thoroughly explored, and potential benefits were disclosed. The results in this report are summarized and described qualitatively to protect the IP rights of Catalyxx. The details have been shared with the Catalyxx team in the regular steering meetings. At the end of the project, Catalyxx Inc. announced a successful demonstration of pilot scale operation in Seville, Spain.

02 PETROLEUM↗

DFO Computational Modeling Project - Catalytic Upgrading of Bio-based Furfural to 1,5-Pentanediol: A New Renewable Monomer for the Coatings Industry (Final Report)

This report summarizes the results of a collaborative effort between Oak Ridge National Laboratory (ORNL) and Pyran™ Inc. to utilize modeling capabilities developed by the CCPC (Consortium for Computational Physics and Chemistry) to assist Pyran in scaling up its proprietary process for thermocatalytic conversion of furfural to 1,5 pentanediol (PDO). Pyran’s bio-based PDO is a direct replacement for petroleum-based PDO and 1,6 hexanediol (HDO) currently used in polymers, additives, coatings, adhesives and sealants. The current market is in excess of $\$$1B/yr. According to Pyran, their production process results in 95+% reduction in fossil CO 2 at lower production costs compared to the existing petroleum-based routes for PDO & HDO. Other chemicals based on intermediates from this process have current markets in excess of $\$$10B/yr.

36 MATERIALS SCIENCE↗

Catalytic Upgrading of Bio-based Furfural to 1,5-Pentanediol: A New Renewable Monomer for the Coatings Industry

This report summarizes the results of a collaborative effort between Oak Ridge National Laboratory (ORNL) and Pyran™ Inc. to utilize modeling capabilities developed by the CCPC (Consortium for Computational Physics and Chemistry) to assist Pyran in scaling up its proprietary process for thermocatalytic conversion of furfural to 1,5 pentanediol (PDO). Pyran’s bio-based PDO is a direct replacement for petroleum-based PDO and 1,6 hexanediol (HDO) currently used in polymers, additives, coatings, adhesives and sealants. The current market is in excess of $1B/yr. According to Pyran, their production process results in 95+% reduction in fossil CO 2 at lower production costs compared to the existing petroleum-based routes for PDO & HDO. Other chemicals based on intermediates from this process have current markets in excess of $10B/yr.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Modeling Approach for the Aluminum-clad Dry Storage Pilot using HFIR Fuel

To confirm that the dry storage of aluminum-clad research reactor spent nuclear fuel (ASNF) will remain within the safety envelope after applied drying schemes and that the resulting evolution of the gas space composition, temperature, and pressure conditions are understood, a dry storage pilot project is being established. The pilot will incorporate an instrumented lid for discrete interval or for on-demand gas composition and temperature monitoring of two DOE Standard Canisters (DSCs) loaded with three High Flux Isotope Reactor (HFIR) inner cores per DSC. Each DSC would be subjected to a separate alternative candidate drying scheme. Canisters will undergo 1 to 5 years of monitoring, including internal temperature and gas sampling to track pressure and composition changes. This report outlines the approach for modeling the ASNF-in-canister behavior in terms of evolving gas space conditions for the ASNF dry storage pilot using HFIR fuel. The ASNF has an adherent surface oxyhydroxide layer comprised of boehmite/bayerite that generates hydrogen when subjected to irradiation. Three-dimensional multi-physics computational fluid dynamics simulations will be executed to compute the thermal field within the DSC and provide inputs to a chemical model employed to compute pressure buildup as hydrogen is generated in the system. Implemented in Cantera, the chemical model solves gas phase and aluminum oxyhydroxide surface-mediated radiolysis reactions. Gas phase reactions are sourced from Wittman and Hanson (2015), whereas surface-mediated reactions are incorporated by fitting experimental data using an optimization algorithm (Abboud, 2023). Water radiolysis reactions from Wren and Ball (2001) are adopted with modifications as described in Abboud (2023c). Understanding the effect of the hydrogen buildup over time is important for long-term storage safety considerations. Modeling results will include the canister pressure, temperature, and composition evolution from the initial helium backfill with the addition of radiolytically-evolved chemical species (e.g., hydrogen and oxygen). The specific HFIR cores for the pilot program have not yet been selected, and the overall design is still in development. The CFD-chemical model used for this work will be based on prior models with necessary updates to allow for improved accuracy and efficiency. The experimental data obtained from the HFIR demonstration will be used to improve and validate the computational models to predict the ASNF-in-canister behavior.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗