Results for “Equilibrium programming” — Page 28

NASA NTRS1998

Development of Curved-Plate Elements for the Exact Buckling Analysis of Composite Plate Assemblies Including Transverse Shear Effects

The analytical formulation of curved-plate non-linear equilibrium equations that include transverse-shear-deformation effects is presented. A unified set of non-linear strains that contains terms from both physical and tensorial strain measures is used. Using several simplifying assumptions, linearized, stability equations are derived that describe the response of the plate just after bifurcation buckling occurs. These equations are then modified to allow the plate reference surface to be located a distance z(c), from the centroid surface which is convenient for modeling stiffened-plate assemblies. The implementation of the new theory into the VICONOPT buckling and vibration analysis and optimum design program code is described. Either classical plate theory (CPT) or first-order shear-deformation plate theory (SDPT) may be selected in VICONOPT. Comparisons of numerical results for several example problems with different loading states are made. Results from the new curved-plate analysis compare well with closed-form solution results and with results from known example problems in the literature. Finally, a design-optimization study of two different cylindrical shells subject to uniform axial compression is presented.

McGowan, David M.↗

NASA NTRS2002

Study of Fluid Flow Control In Protein Crystallization Using Strong Magnetic Fields

An important component in biotechnology, particularly in the area of protein engineering and rational drug design is the knowledge of the precise three-dimensional molecular structure of proteins. The quality of structural information obtained from X-ray diffraction methods is directly dependent on the degree of perfection of the protein crystals. As a consequence, the growth of high quality macromolecular crystals for diffraction analyses has been the central focus for biochemists, biologists, and bioengineers. Macromolecular crystals are obtained from solutions that contain the crystallizing species in equilibrium with higher aggregates, ions, precipitants, other possible phases of the protein, foreign particles, the walls of the container, and a likely host of other impurities. By changing transport modes in general, i.e., reduction of convection and sedimentation, as is achieved in 'microgravity', researchers have been able to dramatically affect the movement and distribution of macromolecules in the fluid, and thus their transport, formation of crystal nuclei, and adsorption to the crystal surface. While a limited number of high quality crystals from space flights have been obtained, as the recent National Research Council (NRC) review of the NASA microgravity crystallization program pointed out, the scientific approach and research in crystallization of proteins has been mainly empirical yielding inconclusive results. We postulate that we can reduce convection in ground-based experiments and we can understand the different aspects of convection control through the use of strong magnetic fields and field gradients. Whether this limited convection in a magnetic field will provide the environment for the growth of high quality crystals is still a matter of conjecture that our research will address. The approach exploits the variation of fluid magnetic susceptibility with concentration for this purpose and the convective damping is realized by appropriately positioning the crystal growth cell so that the magnetic susceptibility force counteracts terrestrial gravity. The general objective is to test the hypothesis of convective control using a strong magnetic field and magnetic field gradient and to understand the nature of the various forces that come into play. Specifically we aim to delineate causative factors and to quantify them through experiments, analysis and numerical modeling. Once the basic understanding is obtained, the study will focus on testing the hypothesis on proteins of pyruvate dehydrogenase complex (PDC), proteins E1 and E3. Obtaining high crystal quality of these proteins is of great importance to structural biologists since their structures need to be determined.

Ramachandran, N.↗

NASA NTRS2002

Study of Fluid Flow Control in Protein Crystallization using Strong Magnetic Fields

An important component in biotechnology, particularly in the area of protein engineering and rational drug design is the knowledge of the precise three-dimensional molecular structure of proteins. The quality of structural information obtained from X-ray diffraction methods is directly dependent on the degree of perfection of the protein crystals. As a consequence, the growth of high quality macromolecular crystals for diffraction analyses has been the central focus for biochemists, biologists, and bioengineers. Macromolecular crystals are obtained from solutions that contain the crystallizing species in equilibrium with higher aggregates, ions, precipitants, other possible phases of the protein, foreign particles, the walls of the container, and a likely host of other impurities. By changing transport modes in general, i.e., reduction of convection and sedimentation, as is achieved in "microgravity", researchers have been able to dramatically affect the movement and distribution of macromolecules in the fluid, and thus their transport, formation of crystal nuclei, and adsorption to the crystal surface. While a limited number of high quality crystals from space flights have been obtained, as the recent National Research Council (NRC) review of the NASA microgravity crystallization program pointed out, the scientific approach and research in crystallization of proteins has been mainly empirical yielding inconclusive results. We postulate that we can reduce convection in ground-based experiments and we can understand the different aspects of convection control through the use of strong magnetic fields and field gradients. Whether this limited convection in a magnetic field will provide the environment for the growth of high quality crystals is still a matter of conjecture that our research will address. The approach exploits the variation of fluid magnetic susceptibility with concentration for this purpose and the convective damping is realized by appropriately positioning the crystal growth cell so that the magnetic susceptibility force counteracts terrestrial gravity. The general objective is to test the hypothesis of convective control using a strong magnetic field and magnetic field gradient and to understand the nature of the various forces that come into play. Specifically we aim to delineate causative factors and to quantify them through experiments, analysis and numerical modeling. Once the basic understanding is obtained, the study will focus on testing the hypothesis on proteins of pyruvate dehydrogenase complex (PDC), proteins E1 and E3. Obtaining high crystal quality of these proteins is of great importance to structural biologists since their structures need to be determined. Specific goals for the investigation are: 1. To develop an understanding of convection control in diamagnetic fluids with concentration gradients through experimentation and numerical modeling. Specifically solutal buoyancy driven convection due to crystal growth will be considered. 2. To develop predictive measures for successful crystallization in a magnetic field using analyses and numerical modeling for use in future protein crystal growth experiments. This will establish criteria that can be used to estimate the efficacy of magnetic field flow damping on crystallization of candidate proteins. 3. To demonstrate the understanding of convection damping by high magnetic fields to a class of proteins that is of interest and whose structure is as yet not determined. 4. To compare quantitatively, the quality of the grown crystals with and without a magnetic field. X-ray diffraction techniques will be used for the comparative studies. In a preliminary set of experiments, we studied crystal dissolution effects in a 5 Tesla magnet available at NASA Marshall Space Flight Center (MSFC). Using a Schlieren setup, a 1mm crystal of Alum (Aluminum-Potassium Sulfate) was introduced in a 75% saturated solution and the resulting dissolution plume was observed. The experiment was conducted both in the presence and absence of a magnetic field gradient. The magnet produces a gradient field of approx. 1 Tesla2/cm. Image analysis of the recorded images indicated an enhanced plume velocity that was of the order of the measurement limit. For this experiment, both the gradient and gravity fields are in the same direction resulting in an enhanced effective gravity that tends to accelerate the observed plume velocity. While the results are not conclusive, pending further tests, it clearly points out the inadequacy of the MSFC magnet for conducting protein crystallization experiments and the need for a stronger magnet. In spacebased experiments, however, where the gravitational effects are small, only a weak magnetic field will be required to control or mitigate the effects of convective contamination.

Ramachandran, Narayanan↗

NASA NTRS2002

Countering Solutal Buoyant Convection with High Magnetic Fields

An important component in biotechnology, particularly in the area of protein engineering and rational drug design is the knowledge of the precise three-dimensional molecular structure of proteins. The quality of structural information obtained from X-ray diffraction methods is directly dependent on the degree of perfection of the protein crystals. As a consequence, the growth of high quality macromolecular crystals for diffraction analyses has been the central focus for biochemist, biologists, and bioengineers. Macromolecular crystals are obtained from solutions that contain the crystallizing species in equilibrium with higher aggregates, ions, precipitant, other possible phases of the protein, foreign particles, the walls of the container, and a likely host of other impurities. By changing transport modes in general, i.e., reduction of convection and sedimentation, as is achieved in microgravity, we have been able to dramatically effect the movement and distribution of macromolecules in the fluid, and thus their transport, formation of crystal nuclei, and adsorption to the crystal surface. While a limited number of high quality crystals from space flights have been obtained, as the recent National Research Council (NRC) review of the NASA microgravity crystallization program pointed out, the scientific approach and research in crystallization of proteins has been mainly empirical yielding inconclusive results. We postulate that we can reduce convection in ground-based experiments and we can understand the different aspects of convection control through the use of strong magnetic fields and field gradients. We postulate that limited convection in a magnetic field will provide the environment for the growth of high quality crystals. The approach exploits the variation of fluid magnetic susceptibility with concentration for this purpose and the convective damping is realized by appropriately positioning the crystal growth cell so that the magnetic susceptibility force counteracts terrestrial gravity. The general objective is to test the hypothesis of convective control using a strong magnetic field and magnetic field gradient and to understand the nature of the various forces that come into play. Specifically we aim to delineate causative factors and to quantify them through experiments, analysis and numerical modeling. The paper will report on the current status of the investigation and discuss results from the experimental and modeling efforts.

Ramachandran, N.↗

NASA NTRS2003

Using Strong Magnetic Fields to Control Solutal Convection

An important component in biotechnology, particularly in the area of protein engineering and rational drug design is the knowledge of the precise three-dimensional molecular structure of proteins. The quality of structural information obtained from X-ray diffraction methods is directly dependent on the degree of perfection of the protein crystals. As a consequence, the growth of high quality macromolecular crystals for diffraction analyses has been the central focus for biochemists, biologists, and bioengineers. Macromolecular crystals are obtained from solutions that contain the crystallizing species in equilibrium with higher aggregates, ions, precipitants, other possible phases of the protein, foreign particles, the walls of the container, and a likely host of other impurities. By changing transport modes in general, i.e., reduction of convection and sedimentation, as is achieved in microgravity , we have been able to dramatically affect the movement and distribution of macromolecules in the fluid, and thus their transport, formation of crystal nuclei, and adsorption to the crystal surface. While a limited number of high quality crystals from space flights have been obtained, as the recent National Research Council (NRC) review of the NASA microgravity crystallization program pointed out, the scientific approach and research in crystallization of proteins has been mainly empirical yielding inconclusive results. We postulate that we can reduce convection in ground-based experiments and we can understand the different aspects of convection control through the use of strong magnetic fields and field gradients. We postulate that limited convection in a magnetic field will provide the environment for the growth of high quality crystals. The approach exploits the variation of fluid magnetic susceptibility with concentration for this purpose and the convective damping is realized by appropriately positioning the crystal growth cell so that the magnetic susceptibility force counteracts terrestrial gravity. The general objective is to test the hypothesis of convective control using a strong magnetic field and magnetic field gradient and to understand the nature of the various forces that come into play. Specifically we aim to delineate causative factors and to quantify them through experiments, analysis and numerical modeling. The paper will report on the experimental results using paramagnetic salts and solutions in magnetic fields and compare them to analytical predictions.

Ramachandran, N.↗

NASA NTRS1998

Evaluation and optimization of lidar temperature analysis algorithms using simulated data

The middle atmosphere (20 to 90 km altitude) ha received increasing interest from the scientific community during the last decades, especially since such problems as polar ozone depletion and climatic change have become so important. Temperature profiles have been obtained in this region using a variety of satellite-, rocket-, and balloon-borne instruments as well as some ground-based systems. One of the more promising of these instruments, especially for long-term high resolution measurements, is the lidar. Measurements of laser radiation Rayleigh backscattered, or Raman scattered, by atmospheric air molecules can be used to determine the relative air density profile and subsequently the temperature profile if it is assumed that the atmosphere is in hydrostatic equilibrium and follows the ideal gas law. The high vertical and spatial resolution make the lidar a well adapted instrument for the study of many middle atmospheric processes and phenomena as well as for the evaluation and validation of temperature measurements from satellites, such as the Upper Atmosphere Research Satellite (UARS). In the Network for Detection of Stratospheric Change (NDSC) lidar is the core instrument for measuring middle atmosphere temperature profiles. Using the best lidar analysis algorithm possible is therefore of crucial importance. In this work, the JPL and CNRS/SA lidar analysis software were evaluated. The results of this evaluation allowed the programs to be corrected and optimized and new production software versions were produced. First, a brief description of the lidar technique and the method used to simulate lidar raw-data profiles from a given temperature profile is presented. Evaluation and optimization of the JPL and CNRS/SA algorithms are then discussed.

Leblanc, Thierry↗

NASA NTRS2004

Magnetic Control of Convection during Protein Crystallization

An important component in biotechnology, particularly in the area of protein engineering and rational drug design is the knowledge of the precise three-dimensional molecular structure of proteins. The quality of structural information obtained from X-ray diffraction methods is directly dependent on the degree of perfection of the protein crystals. As a consequence, the growth of high quality macromolecular Crystals for diffraction analyses has been the central focus for bio-chemists, biologists, and bioengineers. Macromolecular crystals are obtained from solutions that contain the crystallizing species in equilibrium with higher aggregates, ions, precipitants, other possible phases of the protein, foreign particles, the walls of container, and a likely host of other impurities. By changing transport modes in general, i.e., reduction of convection and Sedimentation as is achieved in "microgravity", we have been able to dramatically affect the movement and distribution of macromolecules in the fluid, and thus their transport, f o d o n of crystal nuclei, and adsorption to the crystal surface. While a limited number of high quality crystals from space flights have been obtained, as the recent National Research Council (NRC) review of the NASA microgravity crystallization program pointed out, the scientific approach and research in crystallization of proteins has been mainly empirical yielding inconclusive results. We postulate that we can reduce convection in ground-based experiments and we can understand the different aspects of convection control through the use of strong magnetic fields and field gradients. We postulate that limited convection in a magnetic field will provide the environment for the growth of high quality crystals. The approach exploits the variation of fluid magnetic susceptibility with counteracts on for this purpose and the convective damping is realized by appropriately positioning the crystal growth cell so that the magnetic susceptibility force counteract terrestrial gravity. The genera1 objective is to test the hypothesis of convective control using a strong magnetic field and magnetic field gradient and to understand the nature of the various forces that come into play. Specifically we aim to delineate causative factors and to quantify them through experiments, analysis and numerical modeling. The paper will report on the experimental results using paramagentic salts and solutions in magnetic fields and compare them to analyticalpr~ctions.

Ramachandran, N.↗

DOE OSTI2018

SQERT-T: alleviating kinetic Monte Carlo (KMC)-stiffness in transient KMC simulations [SQERT-T: Alleviating KMC-stiffness in Transient Kinetic Monte Carlo Simulations]

Lattice based kinetic Monte Carlo (KMC) is often used for simulating the dynamics of systems at a supramolecular scale, based on molecular scale transitions. A common challenge in KMC simulations is rapid 'back-and-forth' reactions, which dominate the events executed during simulations and inhibit the ability for simulations to reach longer time scales. Such processes are fast frivolous processes (FFPs) and are one manifestation of a phenomenon referred to as KMC-stiffness. Here, an algorithm for staggered quasi-equilibrium rank-based throttling geared towards transient kinetics (SQERT-T) is presented. Within the SQERT-T methodology, a pace-restrictor reaction and an FFP floor are utilized along with throttling of the process transition rate constants to accelerate the KMC simulations while still retaining sufficient time resolution for sampling of the data. KMC simulations were performed for CO oxidation over RuO 2 (1 1 0) and over RuO 2 (1 1 1), and the results were compared to experimental data obtained using RuO 2 powders. The experiments and simulations were for transient conditions: the system was subjected to a temperature program which included temperatures in the range of 363 to 453 K. Furthermore, the timescales that were achieved during the KMC simulations in this study would not have been accessible without KMC acceleration, and were enabled by the use of SQERT-T.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1986

Application of program LAURA to three-dimensional AOTV flowfields

Program LAURA (Langley Aerothermodynamic Upwind Relaxation Algorithm) is a robust, finite volume, single-level storage, implicit upwind differencing algorithm which has been documented and tested on several three-dimensional blunt-body flows. The algorithm can run at unlimited Courant numbers (relaxing the steady-state equations) but requires the inversion of only a 5 x 5 matrix per computational cell. An alternating directional sweep Gauss-Seidel substitution strategy is used to relax the governing equations. At present, the Euler and thin-layer Navier-Stokes equations using Sutherland's law for viscosity have been modeled for a perfect gas, equilibrium air, and nonequilibrium air chemistry neglecting diffusion. The equilibrium and nonequilibrium air chemistry options have been described in a companion paper. Good comparisons with experimental data and another calculation method for pressure distributions, aerodynamic coefficients, and heat-transfer distributions have been demonstrated for three-dimensional blunt-body flows.

Gnoffo, P. A.↗

NASA NTRS2005

Infrared Extinction and the Initial Conditions for Star and Planet Formation

This grant funded a research program to use infrared extinction measurements to probe the detailed structure of dark molecular clouds and investigate the physical conditions which give rise to star and planet formation. The goals of the this program were to: 1) acquire deep infrared and molecular-line observations of a carefully selected sample of nearby dark clouds, 2) reduce and analyze the data obtained in order to produce detailed extinction maps of the clouds, 3) use the results to measure and quantitatively describe the physical conditions of the dense gas and dust that produce stars and their accompanying planetary systems in molecular clouds. The goals of this project were met and exceeded as described below. 1) The infrared data for the project were obtained in a number of observing runs using the 3.5-meter NTT and 8-meter VLT telescopes of the European Southern Observatory in Chile and the 1.2-meter telescope of the Smithsonian Astrophysical Observatory in Arizona, the 1 0-meter Keck telescope in Hawaii, the 6.5-meter MMT of the Smithsonian Astrophysical Observatory in Arizona, and the NASA Hubble Space Telescope. The molecular-line data was obtained in three runs using the IRAM 30-meter telescope in Spain and one run with the ESO-15 meter millimeter-wave telescope in Chile. Millimeter-wave continuum measurements were obtained with the 15-meter JCMT in Hawaii. 2) Considerable effort was expended to reduce the infrared imaging observations including the development of custom software to produce high quality photometry and source astrometry. All the millimeter-line data was reduced using standard reduction routines. The highlights of the infrared analysis were the production of detailed extinction maps and the construction of profiles of the density structure of the B68, Coalsack, B335 and Lupus clouds. 3) The principal scientific accomplishments of this research program include the following: We were able to use our infrared observations to determine the density structure of the B68 cloud to an unprecedented level of precision. This lead to a major breakthrough in the study of molecular cloud structure. For the first time we have been able to characterize the structure of a dark cloud in a detail only exceeded by that known for a star. We determined that the cloud's structure is exquisitely well described by the equations of a Bonner-Ebert sphere (a pressure confined isothermal sphere). We were able to show that the cloud is very nearly in equilibrium with the internal thermal pressure of the cloud balancing gravity and the external pressure of the surrounding interstellar medium. We were able to determine for the first time the gas-to-dust ratio in a dense cloud core. We also demonstrated a new method to determine extremely precise distances to such clouds by combining knowledge of the properties of Bonner-Ebert Spheres with our infrared and millimeter-wave observations.

Lada, Charles J.↗

NASA NTRS1973

Emission calculations for a scramjet powered hypersonic transport

Calculations of exhaust emissions from a scramjet powered hypersonic transport burning hydrogen fuel were performed over a range of Mach numbers of 5 to 12 to provide input data for wake mixing calculations and forecasts of future levels of pollutants in the stratosphere. The calculations were performed utilizing a one-dimensional chemical kinetics computer program for the combustor and exhaust nozzle of a fixed geometry dual-mode scramjet engine. Inlet conditions to the combustor and engine size was based on a vehicle of 227,000 kg (500,000 lb) gross take of weight with engines sized for Mach 8 cruise. Nitric oxide emissions were very high for stoichiometric engine operation but for Mach 6 cruise at reduced equivalence ratio are in the range predicted for an advanced supersonic transport. Combustor designs which utilize fuel staging and rapid expansion to minimize residence time at high combustion temperatures were found to be effective in preventing nitric oxide formation from reaching equilibrium concentrations.

Lezberg, E. A.↗

NASA NTRS2012

The Outer Limits of Galaxy Clusters: Observations to the Virial Radius with Suzaku, XMM,and Chandra

The outskirts of galaxy clusters, near the virial radius, remain relatively unexplored territory and yet are vital to our understanding of cluster growth, structure, and mass. In this presentation, we show the first results from a program to constrain the sate of the outer intra-cluster medium (ICM) in a large sample of galaxy clusters, exploiting the strengths of three complementary X-ray observatories: Suzaku (low, stable background), XMM-Newton (high sensitivity),and Chandra (good spatial resolution). By carefully combining observations from the cluster core to beyond r200, we are able to identify and reduce systematic uncertainties that would impede our spatial and spectral analysis using a single telescope. Our sample comprises nine clusters at z is approximately 0.1-0.2 fully covered in azimuth to beyond r200, and our analysis indicates that the ICM is not in hydrostatic equilibrium in the cluster outskirts, where we see clear azimuthal variations in temperature and surface brightness. In one of the clusters, we are able to measure the diffuse X-ray emission well beyond r200, and we find that the entropy profile and the gas fraction are consistent with expectations from theory and numerical simulations. These results stand in contrast to recent studies which point to gas clumping in the outskirts; the extent to which differences of cluster environment or instrumental effects factor in this difference remains unclear. From a broader perspective, this project will produce a sizeable fiducial data set for detailed comparison with high-resolution numerical simulations.

Miller, Eric D.↗

NASA NTRS2000

Stability of Triton's Albedo from 1985 Through 1997: Implications for the Atmosphere

Recent occultation results indicate that an increase in temperature may have occurred in the atmosphere of Triton during the past 8 years (Elliot et al. 1998; Olkin et al. 1997). The atmosphere is thought to be in vapor pressure equilibrium with the surface frosts, hence changes in frost coverage can have significant implications for atmospheric stability. We have a long- term set of multiwavelength data on Triton spanning more than a decade (the data were obtained for Neptune observations, but Triton is visible in most of the images). Over that time, the data were obtained with nearly identical filters. Thus far, only one year's worth of one wavelength has been analyzed for Triton (Lark et al. 1989). We proposed to complete a comprehensive and self-consistent analysis of the complete Triton data set. One year was funded of a requested three-year program.

Hammel, Heidi B.↗

NASA NTRS2003

Structural Fluctuation and Thermophysical Properties of Molten II-VI Compounds

The objectives of the project is to conduct ground-based experimental and theoretical research on the structural fluctuations and thermophysical properties of molten II-VI compounds to enhance the basic understanding of the existing flight experiments in microgravity materials science programs and to study the fundamental heterophase fluctuations phenomena in these melts by: 1) Conducting neutron scattering analysis and measuring quantitatively the relevant thermophysical properties of the II-VI melts such as viscosity, electrical conductivity, thermal diffusivity and density as well as the relaxation characteristics of these properties to advance the understanding of the structural properties and the relaxation phenomena in these melts and 2) Performing theoretical analyses on the melt systems to interpret the experimental results. All the facilities required for the experimental measurements have been procured, installed and tested. A relaxation phenomenon, which shows a slow drift of the measured thermal conductivity toward the equilibrium value after cooling of the sample, was observed for the first time. An apparatus based on the transient torque induced by a rotating magnetic field has been developed to determine the viscosity and electrical conductivity of semiconducting liquids. Viscosity measurements on molten tellurium showed similar relaxation behavior as the measured diffusivity. Neutron scattering experiments were performed on the HgTe and HgZnTe melts and the results on pair distribution showed better resolution than previous reported.

Source record↗

DOE OSTI2019

Systematic Process Intensification involving Zeotropic Distillation

Distillation is commonly used for separating homogeneous fluid mixtures. While it is based on a simple thermally driven vapor-liquid equilibrium phenomenon at the two-phase region, different variants of distillation systems exist. These include simple distillation, dividing wall columns, pressure swing distillation, thermally coupled distillation and reactive distillation. Complex separation may also involve multiple distillation in a sequence to achieve the desired products. These sequences can be constructed as direct sequence, indirect sequence or thermally coupled columns. Even when a sequence is fixed, each column in the sequence can have a plethora of design alternatives to consider. All these make the design and intensification of distillation systems a challenging task. The large number of plausible design alternatives increases the combinatorial complexity for screening. Although significant efforts have been made in the past, we still lack a method for systematic identification of novel pathways for process intensification of distillation system. This is due to the lack of a generalized representation of all plausible alternatives in a single modeling and optimization framework. In this work, we first present a general representation of thermally driven vapor-equilibrium phenomenon using abstract building blocks. Specifically, each tray in a distillation column is represented by a liquid block and a vapor block with a shared semi-restricted boundary representing the interface. The arrangement of these building blocks in a two-dimensional grid gives rise to all plausible variants of distillation systems. These systems range from simple distillation, dividing wall columns to task-integrated columns. This enables us to systematically identify both classic and out-of-the-box intensified designs at the column and flowsheet levels. The overall distillation-based separation process synthesis problem is formulated as a single mixed-integer nonlinear programming (MINLP) model. In conclusion, the proposed approach is applied to multi-component zeotropic systems to show the capability of identifying promising intensified alternatives.

42 ENGINEERING↗

DOE OSTI2018

Modeling of Lead-210 Data Documents Benefits in Proactively Understanding TENORM Deposition - 18515

Radioactive decay of naturally occurring Radon-222 present in just-produced natural gas can lead to deposition of its radiogenic daughter, Lead-210, and subsequent radiogenic progeny within natural gas handling, treatment, and distribution facilities. Worker safety issues and disposal challenges arise when these accumulate to radiologically problematic activity levels. This is due to the 22.3-year half-life of Lead-210, allowing for multi-decade period of accumulation to occur and to persist, even after facility operations have ceased. Due to the far shorter half-lives of Lead-210 radiogenic progeny, especially that of Polonium-210, secular equilibrium within the Lead-210-Bismuth-210-Polonium-210 decay chain is quickly approached during facility operations and achieved after facility operations end. Lead-210 that accumulates in pipe scale can complicate any subsequent intrusive facility modifications, such as disassembly and dismantlement, potentially exposing workers to adverse radioactivity and impeding recycling and/or disposal of radiologically impacted equipment or other material. Experience has shown it is not strictly the presence of Lead-210 that is problematic but rather its 'unexpected' presence when this Technologically Enhanced Naturally Occurring Radioactive Material (TENORM) is discovered during intrusive work not incorporating radiological health and safety and material handling plans. Conversely, when implementing a program that proactively considers the potential for Lead-210, this form of TENORM simply becomes another 'special waste' that can be safely, efficiently, and effectively addressed during a decommissioning effort, without associated adverse worker exposures, project cost over-runs, and schedule delays. This paper will discuss how proactive radioactive scanning quickly and safely identified Lead-210 and its radiogenic progeny within a natural gas sweetening and compressor station located in northern Montana, a portion of which was undergoing decommissioning, aiding in safe and compliant material handling and recycling. The location of this operation necessitated that the decommissioning program be completed on schedule to prevent weather-related impacts due to the onset of adverse winter conditions. Further, the radioactive data acquired during this project will be shown to provide important insight into historic behavior of Lead-210 in terms of its disposition and its more recent decay. From these data, it became possible to back-model the average activity of Radon-222 within the natural gas being processed during the life of the operation, how the estimated Radon-222 activity within the processed natural gas conformed to measured Radon-222 at various other natural gas fields, and how this information can be leveraged in developing safe and successful plans for future intrusive work at this and companion site operations. This presentation will also note the apparent preferential accumulation of Lead-210 within both rubber-based materials, such as gaskets and seals, and grease-based products found within natural gas flow lines. Thoughts regarding processes that may lead to this finding will be explored. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2020

Scalable molecular dynamics on CPU and GPU architectures with NAMD

NAMD is a molecular dynamics program designed for high-performance simulations of very large biological objects on CPU- and GPU-based architectures. NAMD offers scalable performance on petascale parallel supercomputers consisting of hundreds of thousands of cores, as well as on inexpensive commodity clusters commonly found in academic environments. It is written in C++ and leans on Charm++ parallel objects for optimal performance on low-latency architectures. NAMD is a versatile, multipurpose code that gathers state-of-the-art algorithms to carry out simulations in apt thermodynamic ensembles, using the widely popular CHARMM, AMBER, OPLS, and GROMOS biomolecular force fields. Here, we review the main features of NAMD that allow both equilibrium and enhanced-sampling molecular dynamics simulations with numerical efficiency. We describe the underlying concepts utilized by NAMD and their implementation, most notably for handling long-range electrostatics; controlling the temperature, pressure, and pH; applying external potentials on tailored grids; leveraging massively parallel resources in multiple-copy simulations; and hybrid quantum-mechanical/molecular-mechanical descriptions. We detail the variety of options offered by NAMD for enhanced-sampling simulations aimed at determining free-energy differences of either alchemical or geometrical transformations and outline their applicability to specific problems. Last, we discuss the roadmap for the development of NAMD and our current efforts toward achieving optimal performance on GPU-based architectures, for pushing back the limitations that have prevented biologically realistic billion-atom objects to be fruitfully simulated, and for making large-scale simulations less expensive and easier to set up, run, and analyze. NAMD is distributed free of charge with its source code at www.ks.uiuc.edu.

high-performance computing↗

NASA NTRS1994

A new look at the simultaneous analysis and design of structures

The minimum weight optimization of structural systems, subject to strength and displacement constraints as well as size side constraints, was investigated by the Simultaneous ANalysis and Design (SAND) approach. As an optimizer, the code NPSOL was used which is based on a sequential quadratic programming (SQP) algorithm. The structures were modeled by the finite element method. The finite element related input to NPSOL was automatically generated from the input decks of such standard FEM/optimization codes as NASTRAN or ASTROS, with the stiffness matrices, at present, extracted from the FEM code ANALYZE. In order to avoid ill-conditioned matrices that can be encountered when the global stiffness equations are used as additional nonlinear equality constraints in the SAND approach (with the displacements as additional variables), the matrix displacement method was applied. In this approach, the element stiffness equations are used as constraints instead of the global stiffness equations, in conjunction with the nodal force equilibrium equations. This approach adds the element forces as variables to the system. Since, for complex structures and the associated large and very sparce matrices, the execution times of the optimization code became excessive due to the large number of required constraint gradient evaluations, the Kreisselmeier-Steinhauser function approach was used to decrease the computational effort by reducing the nonlinear equality constraint system to essentially a single combined constraint equation. As the linear equality and inequality constraints require much less computational effort to evaluate, they were kept in their previous form to limit the complexity of the KS function evaluation. To date, the standard three-bar, ten-bar, and 72-bar trusses have been tested. For the standard SAND approach, correct results were obtained for all three trusses although convergence became slower for the 72-bar truss. When the matrix displacement method was used, correct results were still obtained, but the execution times became excessive due to the large number of constraint gradient evaluations required. Using the KS function, the computational effort dropped, but the optimization seemed to become less robust. The investigation of this phenomenon is continuing. As an alternate approach, the code MINOS for the optimization of sparse matrices can be applied to the problem in lieu of the Kreisselmeier-Steinhauser function. This investigation is underway.

Striz, Alfred G.↗