Modeling and Simulation of a Nuclear Fuel Element Test Section

NASA Technical Reports Server (NTRS)

Moran, Robert P.; Emrich, William

2011-01-01

"The Nuclear Thermal Rocket Element Environmental Simulator" test section closely simulates the internal operating conditions of a thermal nuclear rocket. The purpose of testing is to determine the ideal fuel rod characteristics for optimum thermal heat transfer to their hydrogen cooling/working fluid while still maintaining fuel rod structural integrity. Working fluid exhaust temperatures of up to 5,000 degrees Fahrenheit can be encountered. The exhaust gas is rendered inert and massively reduced in temperature for analysis using a combination of water cooling channels and cool N2 gas injectors in the H2-N2 mixer portion of the test section. An extensive thermal fluid analysis was performed in support of the engineering design of the H2-N2 mixer in order to determine the maximum "mass flow rate"-"operating temperature" curve of the fuel elements hydrogen exhaust gas based on the test facilities available cooling N2 mass flow rate as the limiting factor.

Nuclear Power Plant Simulation Game.

ERIC Educational Resources Information Center

Weiss, Fran

1979-01-01

Presents a nuclear power plant simulation game which is designed to involve a class of 30 junior or senior high school students. Scientific, ecological, and social issues covered in the game are also presented. (HM)

Solution-state structure and affinities of cyclodextrin: Fentanyl complexes by nuclear magnetic resonance spectroscopy and molecular dynamics simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mayer, Brian P.; Kennedy, Daniel J.; Lau, Edmond Y.

Cyclodextrins (CDs) are investigated for their ability to form inclusion complexes with the analgesic fentanyl and three similar molecules: acetylfentanyl, thiofentanyl, and acetylthiofentanyl. Stoichiometry, binding strength, and complex structure are revealed through nuclear magnetic resonance (NMR) techniques and discussed in terms of molecular dynamics (MD) simulations. It was found that β-cyclodextrin is generally capable of forming the strongest complexes with the fentanyl panel. Two-dimensional NMR data and computational chemical calculations are used to derive solution-state structures of the complexes. Binding of the fentanyls to the CDs occurs at the amide phenyl ring, leaving the majority of the molecule solvated bymore » water, an observation common to all four fentanyls. This finding suggests a universal binding behavior, as the vast majority of previously synthesized fentanyl analogues contain this structural moiety. Furthermore, this baseline study serves as the most complete work on CD:fentanyl complexes to date and provides the insights into strategies for producing future generations of designer cyclodextrins capable of stronger and more selective complexation of fentanyl and its analogues.« less

Solution-state structure and affinities of cyclodextrin: Fentanyl complexes by nuclear magnetic resonance spectroscopy and molecular dynamics simulation

DOE PAGES

Mayer, Brian P.; Kennedy, Daniel J.; Lau, Edmond Y.; ...

2016-02-04

Cyclodextrins (CDs) are investigated for their ability to form inclusion complexes with the analgesic fentanyl and three similar molecules: acetylfentanyl, thiofentanyl, and acetylthiofentanyl. Stoichiometry, binding strength, and complex structure are revealed through nuclear magnetic resonance (NMR) techniques and discussed in terms of molecular dynamics (MD) simulations. It was found that β-cyclodextrin is generally capable of forming the strongest complexes with the fentanyl panel. Two-dimensional NMR data and computational chemical calculations are used to derive solution-state structures of the complexes. Binding of the fentanyls to the CDs occurs at the amide phenyl ring, leaving the majority of the molecule solvated bymore » water, an observation common to all four fentanyls. This finding suggests a universal binding behavior, as the vast majority of previously synthesized fentanyl analogues contain this structural moiety. Furthermore, this baseline study serves as the most complete work on CD:fentanyl complexes to date and provides the insights into strategies for producing future generations of designer cyclodextrins capable of stronger and more selective complexation of fentanyl and its analogues.« less

Ion irradiation to simulate neutron irradiation in model graphites: Consequences for nuclear graphite

NASA Astrophysics Data System (ADS)

Galy, N.; Toulhoat, N.; Moncoffre, N.; Pipon, Y.; Bérerd, N.; Ammar, M. R.; Simon, P.; Deldicque, D.; Sainsot, P.

2017-10-01

Due to its excellent moderator and reflector qualities, graphite was used in CO2-cooled nuclear reactors such as UNGG (Uranium Naturel-Graphite-Gaz). Neutron irradiation of graphite resulted in the production of 14C which is a key issue radionuclide for the management of the irradiated graphite waste. In order to elucidate the impact of neutron irradiation on 14C behavior, we carried out a systematic investigation of irradiation and its synergistic effects with temperature in Highly Oriented Pyrolitic Graphite (HOPG) model graphite used to simulate the coke grains of nuclear graphite. We used 13C implantation in order to simulate 14C displaced from its original structural site through recoil. The collision of the impinging neutrons with the graphite matrix carbon atoms induces mainly ballistic damage. However, a part of the recoil carbon atom energy is also transferred to the graphite lattice through electronic excitation. The effects of the different irradiation regimes in synergy with temperature were simulated using ion irradiation by varying Sn(nuclear)/Se(electronic) stopping power. Thus, the samples were irradiated with different ions of different energies. The structure modifications were followed by High Resolution Transmission Electron Microscopy (HRTEM) and Raman microspectrometry. The results show that temperature generally counteracts the disordering effects of irradiation but the achieved reordering level strongly depends on the initial structural state of the graphite matrix. Thus, extrapolating to reactor conditions, for an initially highly disordered structure, irradiation at reactor temperatures (200 - 500 °C) should induce almost no change of the initial structure. On the contrary, when the structure is initially less disordered, there should be a "zoning" of the reordering: In "cold" high flux irradiated zones where the ballistic damage is important, the structure should be poorly reordered; In "hot" low flux irradiated zones where the ballistic

Pasta nucleosynthesis: Molecular dynamics simulations of nuclear statistical equilibrium

NASA Astrophysics Data System (ADS)

Caplan, M. E.; Schneider, A. S.; Horowitz, C. J.; Berry, D. K.

2015-06-01

Background: Exotic nonspherical nuclear pasta shapes are expected in nuclear matter at just below saturation density because of competition between short-range nuclear attraction and long-range Coulomb repulsion. Purpose: We explore the impact nuclear pasta may have on nucleosynthesis during neutron star mergers when cold dense nuclear matter is ejected and decompressed. Methods: We use a hybrid CPU/GPU molecular dynamics (MD) code to perform decompression simulations of cold dense matter with 51 200 and 409 600 nucleons from 0.080 fm-3 down to 0.00125 fm-3 . Simulations are run for proton fractions YP= 0.05, 0.10, 0.20, 0.30, and 0.40 at temperatures T = 0.5, 0.75, and 1.0 MeV. The final composition of each simulation is obtained using a cluster algorithm and compared to a constant density run. Results: Size of nuclei in the final state of decompression runs are in good agreement with nuclear statistical equilibrium (NSE) models for temperatures of 1 MeV while constant density runs produce nuclei smaller than the ones obtained with NSE. Our MD simulations produces unphysical results with large rod-like nuclei in the final state of T =0.5 MeV runs. Conclusions: Our MD model is valid at higher densities than simple nuclear statistical equilibrium models and may help determine the initial temperatures and proton fractions of matter ejected in mergers.

Pasta Nucleosynthesis: Molecular dynamics simulations of nuclear statistical equilibrium

NASA Astrophysics Data System (ADS)

Caplan, Matthew; Horowitz, Charles; da Silva Schneider, Andre; Berry, Donald

2014-09-01

We simulate the decompression of cold dense nuclear matter, near the nuclear saturation density, in order to study the role of nuclear pasta in r-process nucleosynthesis in neutron star mergers. Our simulations are performed using a classical molecular dynamics model with 51 200 and 409 600 nucleons, and are run on GPUs. We expand our simulation region to decompress systems from initial densities of 0.080 fm-3 down to 0.00125 fm-3. We study proton fractions of YP = 0.05, 0.10, 0.20, 0.30, and 0.40 at T = 0.5, 0.75, and 1 MeV. We calculate the composition of the resulting systems using a cluster algorithm. This composition is in good agreement with nuclear statistical equilibrium models for temperatures of 0.75 and 1 MeV. However, for proton fractions greater than YP = 0.2 at a temperature of T = 0.5 MeV, the MD simulations produce non-equilibrium results with large rod-like nuclei. Our MD model is valid at higher densities than simple nuclear statistical equilibrium models and may help determine the initial temperatures and proton fractions of matter ejected in mergers.

Nuclear Thermal Rocket Element Environmental Simulator (NTREES) Upgrade Activities

NASA Technical Reports Server (NTRS)

Emrich, William J. Jr.; Moran, Robert P.; Pearson, J. Boise

2012-01-01

To support the on-going nuclear thermal propulsion effort, a state-of-the-art non nuclear experimental test setup has been constructed to evaluate the performance characteristics of candidate fuel element materials and geometries in representative environments. The facility to perform this testing is referred to as the Nuclear Thermal Rocket Element Environment Simulator (NTREES). This device can simulate the environmental conditions (minus the radiation) to which nuclear rocket fuel components will be subjected during reactor operation. Test articles mounted in the simulator are inductively heated in such a manner so as to accurately reproduce the temperatures and heat fluxes which would normally occur as a result of nuclear fission and would be exposed to flowing hydrogen. Initial testing of a somewhat prototypical fuel element has been successfully performed in NTREES and the facility has now been shutdown to allow for an extensive reconfiguration of the facility which will result in a significant upgrade in its capabilities

Parallelization and automatic data distribution for nuclear reactor simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liebrock, L.M.

1997-07-01

Detailed attempts at realistic nuclear reactor simulations currently take many times real time to execute on high performance workstations. Even the fastest sequential machine can not run these simulations fast enough to ensure that the best corrective measure is used during a nuclear accident to prevent a minor malfunction from becoming a major catastrophe. Since sequential computers have nearly reached the speed of light barrier, these simulations will have to be run in parallel to make significant improvements in speed. In physical reactor plants, parallelism abounds. Fluids flow, controls change, and reactions occur in parallel with only adjacent components directlymore » affecting each other. These do not occur in the sequentialized manner, with global instantaneous effects, that is often used in simulators. Development of parallel algorithms that more closely approximate the real-world operation of a reactor may, in addition to speeding up the simulations, actually improve the accuracy and reliability of the predictions generated. Three types of parallel architecture (shared memory machines, distributed memory multicomputers, and distributed networks) are briefly reviewed as targets for parallelization of nuclear reactor simulation. Various parallelization models (loop-based model, shared memory model, functional model, data parallel model, and a combined functional and data parallel model) are discussed along with their advantages and disadvantages for nuclear reactor simulation. A variety of tools are introduced for each of the models. Emphasis is placed on the data parallel model as the primary focus for two-phase flow simulation. Tools to support data parallel programming for multiple component applications and special parallelization considerations are also discussed.« less

Nuclear Thermal Rocket Element Environmental Simulator (NTREES) Phase II Upgrade Activities

NASA Technical Reports Server (NTRS)

Emrich, William J.; Moran, Robert P.; Pearson, J. Bose

2013-01-01

To support the on-going nuclear thermal propulsion effort, a state-of-the-art non nuclear experimental test setup has been constructed to evaluate the performance characteristics of candidate fuel element materials and geometries in representative environments. The facility to perform this testing is referred to as the Nuclear Thermal Rocket Element Environment Simulator (NTREES). This device can simulate the environmental conditions (minus the radiation) to which nuclear rocket fuel components will be subjected during reactor operation. Test articles mounted in the simulator are inductively heated in such a manner so as to accurately reproduce the temperatures and heat fluxes which would normally occur as a result of nuclear fission and would be exposed to flowing hydrogen. Initial testing of a somewhat prototypical fuel element has been successfully performed in NTREES and the facility has now been shutdown to allow for an extensive reconfiguration of the facility which will result in a significant upgrade in its capabilities. Keywords: Nuclear Thermal Propulsion, Simulator

Development of High Fidelity, Fuel-Like Thermal Simulators for Non-Nuclear Testing

NASA Technical Reports Server (NTRS)

Bragg-Sitton, S. M.; Farmer, J.; Dixon, D.; Kapernick, R.; Dickens, R.; Adams, M.

2007-01-01

Non-nuclear testing can be a valuable tool in development of a space nuclear power or propulsion system. In a non-nuclear test bed, electric heaters are used to simulate the heat from nuclear fuel. Work at the NASA Marshall Space Flight Center seeks to develop high fidelity thermal simulators that not only match the static power profile that would be observed in an operating, fueled nuclear reactor, but to also match the dynamic fuel pin performance during feasible transients. Comparison between the fuel pins and thermal simulators is made at the fuel clad surface, which corresponds to the sheath surface in the thermal simulator. Static and dynamic fuel pin performance was determined using SINDA-FLUINT analysis, and the performance of conceptual thermal simulator designs was compared to the expected nuclear performance. Through a series of iterative analysis, a conceptual high fidelity design will be developed, followed by engineering design, fabrication, and testing to validate the overall design process. Although the resulting thermal simulator will be designed for a specific reactor concept, establishing this rigorous design process will assist in streamlining the thermal simulator development for other reactor concepts.

Nuclear Thermal Rocket Element Environmental Simulator (NTREES)

NASA Astrophysics Data System (ADS)

Emrich, William J.

2008-01-01

To support a potential future development of a nuclear thermal rocket engine, a state-of-the-art non nuclear experimental test setup has been constructed to evaluate the performance characteristics of candidate fuel element materials and geometries in representative environments. The test device simulates the environmental conditions (minus the radiation) to which nuclear rocket fuel components could be subjected during reactor operation. Test articles mounted in the simulator are inductively heated in such a manner as to accurately reproduce the temperatures and heat fluxes normally expected to occur as a result of nuclear fission while at the same time being exposed to flowing hydrogen. This project is referred to as the Nuclear Thermal Rocket Element Environment Simulator or NTREES. The NTREES device is located at the Marshall Space flight Center in a laboratory which has been modified to accommodate the high powers required to heat the test articles to the required temperatures and to handle the gaseous hydrogen flow required for the tests. Other modifications to the laboratory include the installation of a nitrogen gas supply system and a cooling water supply system. During the design and construction of the facility, every effort was made to comply with all pertinent regulations to provide assurance that the facility could be operated in a safe and efficient manner. The NTREES system can currently supply up to 50 kW of inductive heating to the fuel test articles, although the facility has been sized to eventually allow test article heating levels of up to several megawatts.

Nuclear Thermal Rocket Element Environmental Simulator (NTREES)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Emrich, William J. Jr.

2008-01-21

To support a potential future development of a nuclear thermal rocket engine, a state-of-the-art non nuclear experimental test setup has been constructed to evaluate the performance characteristics of candidate fuel element materials and geometries in representative environments. The test device simulates the environmental conditions (minus the radiation) to which nuclear rocket fuel components could be subjected during reactor operation. Test articles mounted in the simulator are inductively heated in such a manner as to accurately reproduce the temperatures and heat fluxes normally expected to occur as a result of nuclear fission while at the same time being exposed to flowingmore » hydrogen. This project is referred to as the Nuclear Thermal Rocket Element Environment Simulator or NTREES. The NTREES device is located at the Marshall Space flight Center in a laboratory which has been modified to accommodate the high powers required to heat the test articles to the required temperatures and to handle the gaseous hydrogen flow required for the tests. Other modifications to the laboratory include the installation of a nitrogen gas supply system and a cooling water supply system. During the design and construction of the facility, every effort was made to comply with all pertinent regulations to provide assurance that the facility could be operated in a safe and efficient manner. The NTREES system can currently supply up to 50 kW of inductive heating to the fuel test articles, although the facility has been sized to eventually allow test article heating levels of up to several megawatts.« less

Evaluated nuclear structure data file

NASA Astrophysics Data System (ADS)

Tuli, J. K.

1996-02-01

The Evaluated Nuclear Structure Data File (ENSDF) contains the evaluated nuclear properties of all known nuclides, as derived both from nuclear reaction and radioactive decay measurements. All experimental data are evaluated to create the adopted properties for each nuclide. ENSDF, together with other numeric and bibliographic files, can be accessed on-line through the INTERNET or modem, and some of the databases are also available on the World Wide Web. The structure and the scope of ENSDF are presented along with the on-line access system of the National Nuclear Data Center at Brookhaven National Laboratory.

Evaluated nuclear structure data file

NASA Astrophysics Data System (ADS)

Tuli, J. K.

The Evaluated Nuclear Structure Data File (ENSDF) contains the evaluated nuclear properties of all known nuclides. These properties are derived both from nuclear reaction and radioactive decay measurements. All experimental data are evaluated to create the adopted properties for each nuclide. ENSDF, together with other numeric and biographic files, can be accessed on-line through the INTERNET or modem. Some of the databases are also available on the World Wide Web. The structure and the scope of ENSDF are presented along with the on-line access system of the National Nuclear Data Center at Brookhaven National Laboratory.

Equation of state of dense nuclear matter and neutron star structure from nuclear chiral interactions

NASA Astrophysics Data System (ADS)

Bombaci, Ignazio; Logoteta, Domenico

2018-02-01

Aims: We report a new microscopic equation of state (EOS) of dense symmetric nuclear matter, pure neutron matter, and asymmetric and β-stable nuclear matter at zero temperature using recent realistic two-body and three-body nuclear interactions derived in the framework of chiral perturbation theory (ChPT) and including the Δ(1232) isobar intermediate state. This EOS is provided in tabular form and in parametrized form ready for use in numerical general relativity simulations of binary neutron star merging. Here we use our new EOS for β-stable nuclear matter to compute various structural properties of non-rotating neutron stars. Methods: The EOS is derived using the Brueckner-Bethe-Goldstone quantum many-body theory in the Brueckner-Hartree-Fock approximation. Neutron star properties are next computed solving numerically the Tolman-Oppenheimer-Volkov structure equations. Results: Our EOS models are able to reproduce the empirical saturation point of symmetric nuclear matter, the symmetry energy Esym, and its slope parameter L at the empirical saturation density n0. In addition, our EOS models are compatible with experimental data from collisions between heavy nuclei at energies ranging from a few tens of MeV up to several hundreds of MeV per nucleon. These experiments provide a selective test for constraining the nuclear EOS up to 4n0. Our EOS models are consistent with present measured neutron star masses and particularly with the mass M = 2.01 ± 0.04 M⊙ of the neutron stars in PSR J0348+0432.

16th International Conference on Nuclear Structure: NS2016

DOE Office of Scientific and Technical Information (OSTI.GOV)

Galindo-Uribarri, Alfredo

Every two years the Nuclear Structure (NS) conference series brings together researchers from an international community of experimental and theoretical nuclear physicists to present and discuss their latest results in nuclear structure. This biennial conference covered the latest results on experimental and theoretical research into the structure of nuclei at the extremes of isospin, excitation energy, mass, and angular momentum. Topics included many of the most exciting areas of modern nuclear structure research such as transitional behavior, nuclear structure and its evolution across the nuclear landscape, shell structure, collectivity, nuclear structure with radioactive beams, and macroscopic and microscopic approaches tomore » nuclear structure.« less

16th International Conference on Nuclear Structure: NS2016

DOE PAGES

Galindo-Uribarri, Alfredo

2016-10-28

Every two years the Nuclear Structure (NS) conference series brings together researchers from an international community of experimental and theoretical nuclear physicists to present and discuss their latest results in nuclear structure. This biennial conference covered the latest results on experimental and theoretical research into the structure of nuclei at the extremes of isospin, excitation energy, mass, and angular momentum. Topics included many of the most exciting areas of modern nuclear structure research such as transitional behavior, nuclear structure and its evolution across the nuclear landscape, shell structure, collectivity, nuclear structure with radioactive beams, and macroscopic and microscopic approaches tomore » nuclear structure.« less

Classical Molecular Dynamics Simulation of Nuclear Fuel

DOE Office of Scientific and Technical Information (OSTI.GOV)

Devanathan, Ram; Krack, Matthias; Bertolus, Marjorie

2015-10-10

Molecular dynamics simulation is well suited to study primary damage production by irradiation, defect interactions with fission gas atoms, gas bubble nucleation, grain boundary effects on defect and gas bubble evolution in nuclear fuel, and the resulting changes in thermo-mechanical properties. In these simulations, the forces on the ions are dictated by interaction potentials generated by fitting properties of interest to experimental data. The results obtained from the present generation of potentials are qualitatively similar, but quantitatively different. There is a need to refine existing potentials to provide a better representation of the performance of polycrystalline fuel under a varietymore » of operating conditions, and to develop models that are equipped to handle deviations from stoichiometry. In addition to providing insights into fundamental mechanisms governing the behaviour of nuclear fuel, MD simulations can also provide parameters that can be used as inputs for mesoscale models.« less

Entanglement measures in embedding quantum simulators with nuclear spins

NASA Astrophysics Data System (ADS)

Xin, Tao; Pedernales, Julen S.; Solano, Enrique; Long, Gui-Lu

2018-02-01

We implement an embedding quantum simulator (EQS) in nuclear spin systems. The experiment consists of a simulator of up to three qubits, plus a single ancillary qubit, where we are able to efficiently measure the concurrence and the three-tangle of two-qubit and three-qubit systems as they undergo entangling dynamics. The EQS framework allows us to drastically reduce the number of measurements needed for this task, which otherwise would require full-state reconstruction of the qubit system. Our simulator is built of the nuclear spins of four 13C atoms in a molecule of trans-crotonic acid manipulated with NMR techniques.

High Fidelity Thermal Simulators for Non-Nuclear Testing: Analysis and Initial Results

NASA Technical Reports Server (NTRS)

Bragg-Sitton, Shannon M.; Dickens, Ricky; Dixon, David

2007-01-01

Non-nuclear testing can be a valuable tool in the development of a space nuclear power system, providing system characterization data and allowing one to work through various fabrication, assembly and integration issues without the cost and time associated with a full ground nuclear test. In a non-nuclear test bed, electric heaters are used to simulate the heat from nuclear fuel. Testing with non-optimized heater elements allows one to assess thermal, heat transfer, and stress related attributes of a given system, but fails to demonstrate the dynamic response that would be present in an integrated, fueled reactor system. High fidelity thermal simulators that match both the static and the dynamic fuel pin performance that would be observed in an operating, fueled nuclear reactor can vastly increase the value of non-nuclear test results. With optimized simulators, the integration of thermal hydraulic hardware tests with simulated neutronie response provides a bridge between electrically heated testing and fueled nuclear testing, providing a better assessment of system integration issues, characterization of integrated system response times and response characteristics, and assessment of potential design improvements' at a relatively small fiscal investment. Initial conceptual thermal simulator designs are determined by simple one-dimensional analysis at a single axial location and at steady state conditions; feasible concepts are then input into a detailed three-dimensional model for comparison to expected fuel pin performance. Static and dynamic fuel pin performance for a proposed reactor design is determined using SINDA/FLUINT thermal analysis software, and comparison is made between the expected nuclear performance and the performance of conceptual thermal simulator designs. Through a series of iterative analyses, a conceptual high fidelity design can developed. Test results presented in this paper correspond to a "first cut" simulator design for a potential

Nuclear Thermal Rocket Element Environmental Simulator (NTREES)

NASA Technical Reports Server (NTRS)

Emrich, William J., Jr.

2008-01-01

To support the eventual development of a nuclear thermal rocket engine, a state-of-the-art experimental test setup has been constructed to evaluate the performance characteristics of candidate fuel element materials and geometries in representative environments. The test device simulates the environmental conditions (minus the radiation) to which nuclear rocket fuel components will be subjected during reactor operation. Test articles mounted in the simulator are inductively heated in such a manner as to accurately reproduce the temperatures and heat fluxes normally expected to occur as a result of nuclear fission while at the same time being exposed to flowing hydrogen. This project is referred to as the Nuclear Thermal Rocket Element Environment Simulator or NTREES. The NTREES device is located at the Marshall Space flight Center in a laboratory which has been modified to accommodate the high powers required to heat the test articles to the required temperatures and to handle the gaseous hydrogen flow required for the tests. Other modifications to the laboratory include the installation of a nitrogen gas supply system and a cooling water supply system. During the design and construction of the facility, every effort was made to comply with all pertinent regulations to provide assurance that the facility could be operated in a safe and efficient manner. The NTREES system can currently supply up to 50 kW of inductive heating to the fuel test articles, although the facility has been sized to eventually allow test article heating levels of up to several megawatts.

Quantum simulations of nuclei and nuclear pasta with the multiresolution adaptive numerical environment for scientific simulations

NASA Astrophysics Data System (ADS)

Sagert, I.; Fann, G. I.; Fattoyev, F. J.; Postnikov, S.; Horowitz, C. J.

2016-05-01

Background: Neutron star and supernova matter at densities just below the nuclear matter saturation density is expected to form a lattice of exotic shapes. These so-called nuclear pasta phases are caused by Coulomb frustration. Their elastic and transport properties are believed to play an important role for thermal and magnetic field evolution, rotation, and oscillation of neutron stars. Furthermore, they can impact neutrino opacities in core-collapse supernovae. Purpose: In this work, we present proof-of-principle three-dimensional (3D) Skyrme Hartree-Fock (SHF) simulations of nuclear pasta with the Multi-resolution ADaptive Numerical Environment for Scientific Simulations (MADNESS). Methods: We perform benchmark studies of 16O, 208Pb, and 238U nuclear ground states and calculate binding energies via 3D SHF simulations. Results are compared with experimentally measured binding energies as well as with theoretically predicted values from an established SHF code. The nuclear pasta simulation is initialized in the so-called waffle geometry as obtained by the Indiana University Molecular Dynamics (IUMD) code. The size of the unit cell is 24 fm with an average density of about ρ =0.05 fm-3 , proton fraction of Yp=0.3 , and temperature of T =0 MeV. Results: Our calculations reproduce the binding energies and shapes of light and heavy nuclei with different geometries. For the pasta simulation, we find that the final geometry is very similar to the initial waffle state. We compare calculations with and without spin-orbit forces. We find that while subtle differences are present, the pasta phase remains in the waffle geometry. Conclusions: Within the MADNESS framework, we can successfully perform calculations of inhomogeneous nuclear matter. By using pasta configurations from IUMD it is possible to explore different geometries and test the impact of self-consistent calculations on the latter.

Simulated nuclear reactor fuel assembly

DOEpatents

Berta, V.T.

1993-04-06

An apparatus for electrically simulating a nuclear reactor fuel assembly. It includes a heater assembly having a top end and a bottom end and a plurality of concentric heater tubes having electrical circuitry connected to a power source, and radially spaced from each other. An outer target tube and an inner target tube is concentric with the heater tubes and with each other, and the outer target tube surrounds and is radially spaced from the heater tubes. The inner target tube is surrounded by and radially spaced from the heater tubes and outer target tube. The top of the assembly is generally open to allow for the electrical power connection to the heater tubes, and the bottom of the assembly includes means for completing the electrical circuitry in the heater tubes to provide electrical resistance heating to simulate the power profile in a nuclear reactor. The embedded conductor elements in each heater tube is split into two halves for a substantial portion of its length and provided with electrical isolation such that each half of the conductor is joined at one end and is not joined at the other end.

Simulated nuclear reactor fuel assembly

DOEpatents

Berta, Victor T.

1993-01-01

An apparatus for electrically simulating a nuclear reactor fuel assembly. It includes a heater assembly having a top end and a bottom end and a plurality of concentric heater tubes having electrical circuitry connected to a power source, and radially spaced from each other. An outer target tube and an inner target tube is concentric with the heater tubes and with each other, and the outer target tube surrounds and is radially spaced from the heater tubes. The inner target tube is surrounded by and radially spaced from the heater tubes and outer target tube. The top of the assembly is generally open to allow for the electrical power connection to the heater tubes, and the bottom of the assembly includes means for completing the electrical circuitry in the heater tubes to provide electrical resistance heating to simulate the power profile in a nuclear reactor. The embedded conductor elements in each heater tube is split into two halves for a substantial portion of its length and provided with electrical isolation such that each half of the conductor is joined at one end and is not joined at the other end.

Rapid methods for radionuclide contaminant transport in nuclear fuel cycle simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huff, Kathryn

Here, nuclear fuel cycle and nuclear waste disposal decisions are technologically coupled. However, current nuclear fuel cycle simulators lack dynamic repository performance analysis due to the computational burden of high-fidelity hydrolgic contaminant transport models. The Cyder disposal environment and repository module was developed to fill this gap. It implements medium-fidelity hydrologic radionuclide transport models to support assessment appropriate for fuel cycle simulation in the Cyclus fuel cycle simulator. Rapid modeling of hundreds of discrete waste packages in a geologic environment is enabled within this module by a suite of four closed form models for advective, dispersive, coupled, and idealized con-more » taminant transport: a Degradation Rate model, a Mixed Cell model, a Lumped Parameter model, and a 1-D Permeable Porous Medium model. A summary of the Cyder module, its timestepping algorithm, and the mathematical models implemented within it are presented. Additionally, parametric demonstrations simulations performed with Cyder are presented and shown to demonstrate functional agreement with parametric simulations conducted in a standalone hydrologic transport model, the Clay Generic Disposal System Model developed by the Used Fuel Disposition Campaign Department of Energy Office of Nuclear Energy.« less

Rapid methods for radionuclide contaminant transport in nuclear fuel cycle simulation

DOE PAGES

Huff, Kathryn

2017-08-01

Here, nuclear fuel cycle and nuclear waste disposal decisions are technologically coupled. However, current nuclear fuel cycle simulators lack dynamic repository performance analysis due to the computational burden of high-fidelity hydrolgic contaminant transport models. The Cyder disposal environment and repository module was developed to fill this gap. It implements medium-fidelity hydrologic radionuclide transport models to support assessment appropriate for fuel cycle simulation in the Cyclus fuel cycle simulator. Rapid modeling of hundreds of discrete waste packages in a geologic environment is enabled within this module by a suite of four closed form models for advective, dispersive, coupled, and idealized con-more » taminant transport: a Degradation Rate model, a Mixed Cell model, a Lumped Parameter model, and a 1-D Permeable Porous Medium model. A summary of the Cyder module, its timestepping algorithm, and the mathematical models implemented within it are presented. Additionally, parametric demonstrations simulations performed with Cyder are presented and shown to demonstrate functional agreement with parametric simulations conducted in a standalone hydrologic transport model, the Clay Generic Disposal System Model developed by the Used Fuel Disposition Campaign Department of Energy Office of Nuclear Energy.« less

Development of Northeast Asia Nuclear Power Plant Accident Simulator.

PubMed

Kim, Juyub; Kim, Juyoul; Po, Li-Chi Cliff

2017-06-15

A conclusion from the lessons learned after the March 2011 Fukushima Daiichi accident was that Korea needs a tool to estimate consequences from a major accident that could occur at a nuclear power plant located in a neighboring country. This paper describes a suite of computer-based codes to be used by Korea's nuclear emergency response staff for training and potentially operational support in Korea's national emergency preparedness and response program. The systems of codes, Northeast Asia Nuclear Accident Simulator (NANAS), consist of three modules: source-term estimation, atmospheric dispersion prediction and dose assessment. To quickly assess potential doses to the public in Korea, NANAS includes specific reactor data from the nuclear power plants in China, Japan and Taiwan. The completed simulator is demonstrated using data for a hypothetical release. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Response analysis of a nuclear containment structure with nonlinear soil-structure interaction under bi-directional ground motion

NASA Astrophysics Data System (ADS)

Kumar, Santosh; Raychowdhury, Prishati; Gundlapalli, Prabhakar

2015-06-01

Design of critical facilities such as nuclear power plant requires an accurate and precise evaluation of seismic demands, as any failure of these facilities poses immense threat to the community. Design complexity of these structures reinforces the necessity of a robust 3D modeling and analysis of the structure and the soil-foundation interface. Moreover, it is important to consider the multiple components of ground motion during time history analysis for a realistic simulation. Present study is focused on investigating the seismic response of a nuclear containment structure considering nonlinear Winkler-based approach to model the soil-foundation interface using a distributed array of inelastic springs, dashpots and gap elements. It is observed from this study that the natural period of the structure increases about 10 %, whereas the force demands decreases up to 24 % by considering the soil-structure interaction. Further, it is observed that foundation deformations, such as rotation and sliding are affected by the embedment ratio, indicating an increase of up to 56 % in these responses for a reduction of embedment from 0.5 to 0.05× the width of the footing.

Monte Carlo simulations in Nuclear Medicine

NASA Astrophysics Data System (ADS)

Loudos, George K.

2007-11-01

Molecular imaging technologies provide unique abilities to localise signs of disease before symptoms appear, assist in drug testing, optimize and personalize therapy, and assess the efficacy of treatment regimes for different types of cancer. Monte Carlo simulation packages are used as an important tool for the optimal design of detector systems. In addition they have demonstrated potential to improve image quality and acquisition protocols. Many general purpose (MCNP, Geant4, etc) or dedicated codes (SimSET etc) have been developed aiming to provide accurate and fast results. Special emphasis will be given to GATE toolkit. The GATE code currently under development by the OpenGATE collaboration is the most accurate and promising code for performing realistic simulations. The purpose of this article is to introduce the non expert reader to the current status of MC simulations in nuclear medicine and briefly provide examples of current simulated systems, and present future challenges that include simulation of clinical studies and dosimetry applications.

Nuclear Thermal Rocket Element Environmental Simulator (NTREES)

NASA Technical Reports Server (NTRS)

Schoenfeld, Michael

2009-01-01

A detailed description of the Nuclear Thermal Rocket Element Environmental Simulator (NTREES) is presented. The contents include: 1) Design Requirements; 2) NTREES Layout; 3) Data Acquisition and Control System Schematics; 4) NTREES System Schematic; and 5) NTREES Setup.

Numerical analysis of nuclear power plant structure subjected to aircraft crash

NASA Astrophysics Data System (ADS)

Saberi, Reza; Alinejad, Majid; Mahdavi, Mir Omid; Sepanloo, Kamran

2017-12-01

An aircraft crashing into a nuclear containment may induce a series of disasters related to containment capacity, including local penetration and perforation of the containment, intensive vibrations, and fire ignited after jet fuel leakage. In this study, structural safety of a reinforced concrete containment vessel (RCCV) has been studied against the direct hit of Airbus A320, Boeing 707-320 and Phantom F4 aircrafts. ABAQUS/explicit finite element code has been used to carry out the three-dimensional numerical simulations. The impact locations identified on the nuclear containment structure are mid height of containment, center of the cylindrical portion, junction of dome and cylinder, and over the cylindrical portion close to the foundation level. The loading of the aircraft has been assigned through the corresponding reaction-time response curve. The concrete damaged plasticity model was predicted to simulate the behavior of concrete while the behavior of steel reinforcement was incorporated using elastoplastic material model. Dynamic loading conditions were considered using dynamic increase factor. The mid height of containment and center of cylindrical portion have been found to experience most severe deformation against each aircraft crash. It has also been found that compression damage in concrete is not critical at none of the impact locations.

Apros-based Kola 1 nuclear power plant compact training simulator

DOE Office of Scientific and Technical Information (OSTI.GOV)

Porkholm, K.; Kontio, H.; Nurmilaukas, P.

1996-11-01

Imatran Voima Oy`s subsidiary IVO International Ltd (IVO IN) and the Technical Research Centre of Finland (VTT) in co-operation with Kola staff supplies the Kola Nuclear Power Plant in the Murmansk region of Russia with a Compact Training Simulator. The simulator will be used for the training of the plant personnel in managing the plant disturbance and accident situations. By means of the simulator is is also possible to test how the planned plant modifications will affect the plant operation. The simulator delivery is financed by the Finnish Ministry of Trade and Industry and the Ministry of Foreign Affairs. Themore » delivery is part of the aid program directed to Russia for the improvement of the nuclear power plant safety.« less

Fully dynamical simulation of central nuclear collisions.

PubMed

van der Schee, Wilke; Romatschke, Paul; Pratt, Scott

2013-11-27

We present a fully dynamical simulation of central nuclear collisions around midrapidity at LHC energies. Unlike previous treatments, we simulate all phases of the collision, including the equilibration of the system. For the simulation, we use numerical relativity solutions to anti-de Sitter space/conformal field theory for the preequilibrium stage, viscous hydrodynamics for the plasma equilibrium stage, and kinetic theory for the low-density hadronic stage. Our preequilibrium stage provides initial conditions for hydrodynamics, resulting in sizable radial flow. The resulting light particle spectra reproduce the measurements from the ALICE experiment at all transverse momenta.

Modelling the local atomic structure of molybdenum in nuclear waste glasses with ab initio molecular dynamics simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

None, None

2016-01-01

The nature of chemical bonding of molybdenum in high level nuclear waste glasses has been elucidated by ab initio molecular dynamics simulations. Two compositions, (SiO2)57.5 – (B2O3)10 – (Na2O)15 – (CaO)15 – (MoO3)2.5 and (SiO2)57.3 – (B2O3)20 – (Na2O)6.8 – (Li2O)13.4 – (MoO3)2.5 , were considered in order to investigate the effect of ionic and covalent components on the glass structure and the formation of the crystallisation precursors (Na2MoO4 and CaMoO4). The coordination environments of Mo cations and the corresponding bond lengths calculated from our model are in excellent agreement with experimental observations. The analysis of the first coordination shellmore » reveals two different types of molybdenum host matrix bonds in the lithium sodium borosilicate glass. Based on the structural data and the bond valence model, we demonstrate that the Mo cation can be found in a redox state and the molybdate tetrahedron can be connected with the borosilicate network in a way that inhibits the formation of crystalline molybdates. These results significantly extend our understanding of bonding in Mo-containing nuclear waste glasses and demonstrate that tailoring the glass composition to specific heavy metal constituents can facilitate incorporation of heavy metals at high concentrations. K.K. was supported through the Impact Studentship scheme at UCL co-funded by the IHI Corporation and UCL. P.V.S. thanks the Royal Society, which supported preliminary work on this project, and the Laboratory Directed Research and Development program at PNNL, a multiprogram national laboratory operated by Battelle for the U.S. Department of Energy. Via our membership of the UK's HEC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202), this work used the ARCHER UK National Supercomputing Service (http://www.archer.ac.uk).« less

Generalized Nuclear Data: A New Structure (with Supporting Infrastructure) for Handling Nuclear Data

NASA Astrophysics Data System (ADS)

Mattoon, C. M.; Beck, B. R.; Patel, N. R.; Summers, N. C.; Hedstrom, G. W.; Brown, D. A.

2012-12-01

The Evaluated Nuclear Data File (ENDF) format was designed in the 1960s to accommodate neutron reaction data to support nuclear engineering applications in power, national security and criticality safety. Over the years, the scope of the format has been extended to handle many other kinds of data including charged particle, decay, atomic, photo-nuclear and thermal neutron scattering. Although ENDF has wide acceptance and support for many data types, its limited support for correlated particle emission, limited numeric precision, and general lack of extensibility mean that the nuclear data community cannot take advantage of many emerging opportunities. More generally, the ENDF format provides an unfriendly environment that makes it difficult for new data evaluators and users to create and access nuclear data. The Cross Section Evaluation Working Group (CSEWG) has begun the design of a new Generalized Nuclear Data (or 'GND') structure, meant to replace older formats with a hierarchy that mirrors the underlying physics, and is aligned with modern coding and database practices. In support of this new structure, Lawrence Livermore National Laboratory (LLNL) has updated its nuclear data/reactions management package Fudge to handle GND structured nuclear data. Fudge provides tools for converting both the latest ENDF format (ENDF-6) and the LLNL Evaluated Nuclear Data Library (ENDL) format to and from GND, as well as for visualizing, modifying and processing (i.e., converting evaluated nuclear data into a form more suitable to transport codes) GND structured nuclear data. GND defines the structure needed for storing nuclear data evaluations and the type of data that needs to be stored. But unlike ENDF and ENDL, GND does not define how the data are to be stored in a file. Currently, Fudge writes the structured GND data to a file using the eXtensible Markup Language (XML), as it is ASCII based and can be viewed with any text editor. XML is a meta-language, meaning that it

Nuclear Cryogenic Propulsion Stage (NCPS) Fuel Element Testing in the Nuclear Thermal Rocket Element Environmental Simulator (NTREES)

NASA Technical Reports Server (NTRS)

Emrich, William J., Jr.

2017-01-01

To satisfy the Nuclear Cryogenic Propulsion Stage (NCPS) testing milestone, a graphite composite fuel element using a uranium simulant was received from the Oakridge National Lab and tested in the Nuclear Thermal Rocket Element Environmental Simulator (NTREES) at various operating conditions. The nominal operating conditions required to satisfy the milestone consisted of running the fuel element for a few minutes at a temperature of at least 2000 K with flowing hydrogen. This milestone test was successfully accomplished without incident.

Computational structural mechanics engine structures computational simulator

NASA Technical Reports Server (NTRS)

Chamis, C. C.

1989-01-01

The Computational Structural Mechanics (CSM) program at Lewis encompasses: (1) fundamental aspects for formulating and solving structural mechanics problems, and (2) development of integrated software systems to computationally simulate the performance/durability/life of engine structures.

Nuclear Structure of 186Re

DTIC Science & Technology

2016-12-24

D population-depopulation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 101 AME Atomic Mass Evaluation...this mass region are important for validating models of nuclear structure and reactions. The ENSDF feeds a specific data library relevant to nuclear...spherically asymmetric. Spherical asymmetry is common for nuclei between shell closures, such as those in the mid-shell 150  A  190 mass range of interest

Preliminary Numerical Simulation of IR Structure Development in a Hypothetical Uranium Release.

DTIC Science & Technology

1981-11-16

art Identify by block nAsb.’) IR Structure Power spectrum Uranium release Parallax effects Numerical simulation PHARO code Isophots LWIR 20. _PSTRACT...release at 200 km altitude. Of interest is the LWIR emission from uranium oxide ions, induced by sunlight and earthshine. Assuming a one-level fluid...defense systems of long wave infrared ( LWIR ) emissions from metallic oxides in the debris from a high altitude nuclear explosion (HANE) is an

Induction simulation of gas core nuclear engine

NASA Technical Reports Server (NTRS)

Poole, J. W.; Vogel, C. E.

1973-01-01

The design, construction and operation of an induction heated plasma device known as a combined principles simulator is discussed. This device incorporates the major design features of the gas core nuclear rocket engine such as solid feed, propellant seeding, propellant injection through the walls, and a transpiration cooled, choked flow nozzle. Both argon and nitrogen were used as propellant simulating material, and sodium was used for fuel simulating material. In addition, a number of experiments were conducted utilizing depleted uranium as the fuel. The test program revealed that satisfactory operation of this device can be accomplished over a range of operating conditions and provided additional data to confirm the validity of the gas core concept.

Nuclear Pore-Like Structures in a Compartmentalized Bacterium

PubMed Central

Sagulenko, Evgeny; Green, Kathryn; Yee, Benjamin; Morgan, Garry; Leis, Andrew; Lee, Kuo-Chang; Butler, Margaret K.; Chia, Nicholas; Pham, Uyen Thi Phuong; Lindgreen, Stinus; Catchpole, Ryan; Poole, Anthony M.; Fuerst, John A.

2017-01-01

Planctomycetes are distinguished from other Bacteria by compartmentalization of cells via internal membranes, interpretation of which has been subject to recent debate regarding potential relations to Gram-negative cell structure. In our interpretation of the available data, the planctomycete Gemmata obscuriglobus contains a nuclear body compartment, and thus possesses a type of cell organization with parallels to the eukaryote nucleus. Here we show that pore-like structures occur in internal membranes of G.obscuriglobus and that they have elements structurally similar to eukaryote nuclear pores, including a basket, ring-spoke structure, and eight-fold rotational symmetry. Bioinformatic analysis of proteomic data reveals that some of the G. obscuriglobus proteins associated with pore-containing membranes possess structural domains found in eukaryote nuclear pore complexes. Moreover, immunogold labelling demonstrates localization of one such protein, containing a β-propeller domain, specifically to the G. obscuriglobus pore-like structures. Finding bacterial pores within internal cell membranes and with structural similarities to eukaryote nuclear pore complexes raises the dual possibilities of either hitherto undetected homology or stunning evolutionary convergence. PMID:28146565

Nuclear Structure Research at TRIUMF

NASA Astrophysics Data System (ADS)

Garrett, P. E.; Andreyev, A.; Austin, R. A. E.; Ball, G. C.; Bandyopadhyay, D.; Becker, J. A.; Boston, A. J.; Chakrawarthy, R. S.; Cline, D.; Cooper, R. J.; Churchman, R.; Cross, D.; Dashdorj, D.; Demand, G. A.; Dimmock, M. R.; Drake, T. E.; Finlay, P.; Gagon-Miosan, F.; Gallant, A. T.; Green, K. L.; Grint, A. N.; Grinyer, G. F.; Hackman, G.; Harkness, L. J.; Hayes, A. B.; Kanungo, R.; Kulp, W. D.; Leach, K. G.; Lee, G.; Leslie, J. R.; Martin, J.-P.; Mattoon, C.; Mills, W. J.; Morton, A. C.; Mythili, S.; Nelson, L.; Newman, O.; Nolan, P. J.; Padilla-Rodal, E.; Pearson, C. J.; Phillips, A. A.; Porter-Peden, M.; Ressler, J. J.; Roy, R.; Ruiz, C.; Savajols, H.; Sarazin, F.; Schumaker, M. A.; Scraggs, D. P.; Scraggs, H. C.; Strange, M. D.; Svensson, C. E.; Waddington, J. C.; Wan, J. M.; Whitbeck, A.; Williams, S. J.; Wong, J.; Wood, J. L.; Wu, C. Y.; Zganjar, E. F.

2007-04-01

The radioactive beam laboratory at TRIUMF is currently the highest power ISOL facility in the world. Taking advantage of the high-intensity beams, major programs in nuclear astrophysics, nuclear structure, and weak interaction studies have begun. The low-energy area, ISAC-I, is capable of delivering beams up to mass 30 at approx 1.7 MeV/u or 60 keV up to the mass of the primary target, whereas ISAC-II will ultimately provide beams up to mass 150 and approx 6.5 MeV/u. Major gamma -ray spectrometers for nuclear structure research consist of the 8pi spectrometer at ISAC-I, and the TIGRESS spectrometer now being constructed for ISAC-II. Results from recent experiments investigating the beta -decay of nuclei near N=90 and Coulomb excitation of 20,21Na are presented that highlight the capabilities of the spectrometers.

WE-D-BRF-01: FEATURED PRESENTATION - Investigating Particle Track Structures Using Fluorescent Nuclear Track Detectors and Monte Carlo Simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dowdell, S; Paganetti, H; Schuemann, J

Purpose: To report on the efforts funded by the AAPM seed funding grant to develop the basis for fluorescent nuclear track detector (FNTD) based radiobiological experiments in combination with dedicated Monte Carlo simulations (MCS) on the nanometer scale. Methods: Two confocal microscopes were utilized in this study. Two FNTD samples were used to find the optimal microscope settings, one FNTD irradiated with 11.1 MeV/u Gold ions and one irradiated with 428.77 MeV/u Carbon ions. The first sample provided a brightly luminescent central track while the latter is used to test the capabilities to observe secondary electrons. MCS were performed usingmore » TOPAS beta9 version, layered on top of Geant4.9.6p02. Two sets of simulations were performed, one with the Geant4-DNA physics list and approximating the FNTDs by water, a second set using the Penelope physics list in a water-approximated FNTD and a aluminum-oxide FNTD. Results: Within the first half of the funding period, we have successfully established readout capabilities of FNTDs at our institute. Due to technical limitations, our microscope setup is significantly different from the approach implemented at the DKFZ, Germany. However, we can clearly reconstruct Carbon tracks in 3D with electron track resolution of 200 nm. A second microscope with superior readout capabilities will be tested in the second half of the funding period, we expect an improvement in signal to background ratio with the same the resolution.We have successfully simulated tracks in FNTDs. The more accurate Geant4-DNA track simulations can be used to reconstruct the track energy from the size and brightness of the observed tracks. Conclusion: We have achieved the goals set in the seed funding proposal: the setup of FNTD readout and simulation capabilities. We will work on improving the readout resolution to validate our MCS track structures down to the nanometer scales.« less

Initial Operation and Shakedown of the Nuclear Thermal Rocket Element Environmental Simulator (NTREES)

NASA Technical Reports Server (NTRS)

Emrich, William J., Jr.

2014-01-01

To support the on-going nuclear thermal propulsion effort, a state-of-the-art non nuclear experimental test setup has been constructed to evaluate the performance characteristics of candidate fuel element materials and geometries in representative environments. The facility to perform this testing is referred to as the Nuclear Thermal Rocket Element Environment Simulator (NTREES). This device can simulate the environmental conditions (minus the radiation) to which nuclear rocket fuel components will be subjected during reactor operation. Prototypical fuel elements mounted in the simulator are inductively heated in such a manner so as to accurately reproduce the temperatures and heat fluxes which would normally occur as a result of nuclear fission in addition to being exposed to flowing hydrogen. Recent upgrades to NTREES now allow power levels 24 times greater than those achievable in the previous facility configuration. This higher power operation will allow near prototypical power densities and flows to finally be achieved in most prototypical fuel elements.

Open-Source Integrated Design-Analysis Environment For Nuclear Energy Advanced Modeling & Simulation Final Scientific/Technical Report

DOE Office of Scientific and Technical Information (OSTI.GOV)

O'Leary, Patrick

The framework created through the Open-Source Integrated Design-Analysis Environment (IDAE) for Nuclear Energy Advanced Modeling & Simulation grant has simplify and democratize advanced modeling and simulation in the nuclear energy industry that works on a range of nuclear engineering applications. It leverages millions of investment dollars from the Department of Energy's Office of Nuclear Energy for modeling and simulation of light water reactors and the Office of Nuclear Energy's research and development. The IDEA framework enhanced Kitware’s Computational Model Builder (CMB) while leveraging existing open-source toolkits and creating a graphical end-to-end umbrella guiding end-users and developers through the nuclear energymore » advanced modeling and simulation lifecycle. In addition, the work deliver strategic advancements in meshing and visualization for ensembles.« less

Nuclear Engine System Simulation (NESS) version 2.0

NASA Technical Reports Server (NTRS)

Pelaccio, Dennis G.; Scheil, Christine M.; Petrosky, Lyman J.

1993-01-01

The topics are presented in viewgraph form and include the following; nuclear thermal propulsion (NTP) engine system analysis program development; nuclear thermal propulsion engine analysis capability requirements; team resources used to support NESS development; expanded liquid engine simulations (ELES) computer model; ELES verification examples; NESS program development evolution; past NTP ELES analysis code modifications and verifications; general NTP engine system features modeled by NESS; representative NTP expander, gas generator, and bleed engine system cycles modeled by NESS; NESS program overview; NESS program flow logic; enabler (NERVA type) nuclear thermal rocket engine; prismatic fuel elements and supports; reactor fuel and support element parameters; reactor parameters as a function of thrust level; internal shield sizing; and reactor thermal model.

Digital Full-Scope Simulation of a Conventional Nuclear Power Plant Control Room, Phase 2: Installation of a Reconfigurable Simulator to Support Nuclear Plant Sustainability

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ronald L. Boring; Vivek Agarwal; Kirk Fitzgerald

2013-03-01

The U.S. Department of Energy’s Light Water Reactor Sustainability program has developed a control room simulator in support of control room modernization at nuclear power plants in the U.S. This report highlights the recent completion of this reconfigurable, full-scale, full-scope control room simulator buildout at the Idaho National Laboratory. The simulator is fully reconfigurable, meaning it supports multiple plant models developed by different simulator vendors. The simulator is full-scale, using glasstop virtual panels to display the analog control boards found at current plants. The present installation features 15 glasstop panels, uniquely achieving a complete control room representation. The simulator ismore » also full-scope, meaning it uses the same plant models used for training simulators at actual plants. Unlike in the plant training simulators, the deployment on glasstop panels allows a high degree of customization of the panels, allowing the simulator to be used for research on the design of new digital control systems for control room modernization. This report includes separate sections discussing the glasstop panels, their layout to mimic control rooms at actual plants, technical details on creating a multi-plant and multi-vendor reconfigurable simulator, and current efforts to support control room modernization at U.S. utilities. The glasstop simulator provides an ideal testbed for prototyping and validating new control room concepts. Equally importantly, it is helping create a standardized and vetted human factors engineering process that can be used across the nuclear industry to ensure control room upgrades maintain and even improve current reliability and safety.« less

Nuclear Cryogenic Propulsion Stage (NCPS) Fuel Element Testing in the Nuclear Thermal Rocket Element Environmental Simulator (NTREES)

NASA Technical Reports Server (NTRS)

Emrich, William J., Jr.

2017-01-01

To support the on-going nuclear thermal propulsion effort, a state-of-the-art non nuclear experimental test setup has been constructed to evaluate the performance characteristics of candidate fuel element materials and geometries in representative environments. The facility to perform this testing is referred to as the Nuclear Thermal Rocket Element Environment Simulator (NTREES). Last year NTREES was successfully used to satisfy a testing milestone for the Nuclear Cryogenic Propulsion Stage (NCPS) project and met or exceeded all required objectives.

High Fidelity, Fuel-Like Thermal Simulators for Non-Nuclear Testing: Analysis and Initial Test Results

NASA Technical Reports Server (NTRS)

Bragg-Sitton, Shannon M.; Dickens, Ricky; Dixon, David; Kapernick, Richard

2007-01-01

Non-nuclear testing can be a valuable tool in the development of a space nuclear power system, providing system characterization data and allowing one to work through various fabrication, assembly and integration issues without the cost and time associated with a full ground nuclear test. In a non-nuclear test bed, electric heaters are used to simulate the heat from nuclear fuel. Testing with non-optimized heater elements allows one to assess thermal, heat transfer. and stress related attributes of a given system, but fails to demonstrate the dynamic response that would be present in an integrated, fueled reactor system. High fidelity thermal simulators that match both the static and the dynamic fuel pin performance that would be observed in an operating, fueled nuclear reactor can vastly increase the value of non-nuclear test results. With optimized simulators, the integration of thermal hydraulic hardware tests with simulated neutronic response provides a bridge between electrically heated testing and fueled nuclear testing. By implementing a neutronic response model to simulate the dynamic response that would be expected in a fueled reactor system, one can better understand system integration issues, characterize integrated system response times and response characteristics and assess potential design improvements at relatively small fiscal investment. Initial conceptual thermal simulator designs are determined by simple one-dimensional analysis at a single axial location and at steady state conditions; feasible concepts are then input into a detailed three-dimensional model for comparison to expected fuel pin performance. Static and dynamic fuel pin performance for a proposed reactor design is determined using SINDA/FLUINT thermal analysis software, and comparison is made between the expected nuclear performance and the performance of conceptual thermal simulator designs. Through a series of iterative analyses, a conceptual high fidelity design is developed

A structurally oriented simulation system

NASA Technical Reports Server (NTRS)

Aran, Z.

1973-01-01

The computer program SOSS (Structurally Oriented Simulation System) is designed to be used as an experimental aid in the study of reliable systems. Basically, SOSS can simulate the structure and behavior of a discrete-time, finite-state, time-invariant system at various levels of structural definition. A general description of the program is given along with its modes of operation, command language of the basic system, future features to be incorporated in SOSS, and an example of usage.

Prototyping and validating requirements of radiation and nuclear emergency plan simulator

NASA Astrophysics Data System (ADS)

Hamid, AHA.; Rozan, MZA.; Ibrahim, R.; Deris, S.; Selamat, A.

2015-04-01

Organizational incapability in developing unrealistic, impractical, inadequate and ambiguous mechanisms of radiological and nuclear emergency preparedness and response plan (EPR) causing emergency plan disorder and severe disasters. These situations resulting from 65.6% of poor definition and unidentified roles and duties of the disaster coordinator. Those unexpected conditions brought huge aftermath to the first responders, operators, workers, patients and community at large. Hence, in this report, we discuss prototyping and validating of Malaysia radiation and nuclear emergency preparedness and response plan simulation model (EPRM). A prototyping technique was required to formalize the simulation model requirements. Prototyping as systems requirements validation was carried on to endorse the correctness of the model itself against the stakeholder's intensions in resolving those organizational incapability. We have made assumptions for the proposed emergency preparedness and response model (EPRM) through the simulation software. Those assumptions provided a twofold of expected mechanisms, planning and handling of the respective emergency plan as well as in bringing off the hazard involved. This model called RANEPF (Radiation and Nuclear Emergency Planning Framework) simulator demonstrated the training emergency response perquisites rather than the intervention principles alone. The demonstrations involved the determination of the casualties' absorbed dose range screening and the coordination of the capacity planning of the expected trauma triage. Through user-centred design and sociotechnical approach, RANEPF simulator was strategized and simplified, though certainly it is equally complex.

Extension of PENELOPE to protons: simulation of nuclear reactions and benchmark with Geant4.

PubMed

Sterpin, E; Sorriaux, J; Vynckier, S

2013-11-01

Describing the implementation of nuclear reactions in the extension of the Monte Carlo code (MC) PENELOPE to protons (PENH) and benchmarking with Geant4. PENH is based on mixed-simulation mechanics for both elastic and inelastic electromagnetic collisions (EM). The adopted differential cross sections for EM elastic collisions are calculated using the eikonal approximation with the Dirac-Hartree-Fock-Slater atomic potential. Cross sections for EM inelastic collisions are computed within the relativistic Born approximation, using the Sternheimer-Liljequist model of the generalized oscillator strength. Nuclear elastic and inelastic collisions were simulated using explicitly the scattering analysis interactive dialin database for (1)H and ICRU 63 data for (12)C, (14)N, (16)O, (31)P, and (40)Ca. Secondary protons, alphas, and deuterons were all simulated as protons, with the energy adapted to ensure consistent range. Prompt gamma emission can also be simulated upon user request. Simulations were performed in a water phantom with nuclear interactions switched off or on and integral depth-dose distributions were compared. Binary-cascade and precompound models were used for Geant4. Initial energies of 100 and 250 MeV were considered. For cases with no nuclear interactions simulated, additional simulations in a water phantom with tight resolution (1 mm in all directions) were performed with FLUKA. Finally, integral depth-dose distributions for a 250 MeV energy were computed with Geant4 and PENH in a homogeneous phantom with, first, ICRU striated muscle and, second, ICRU compact bone. For simulations with EM collisions only, integral depth-dose distributions were within 1%/1 mm for doses higher than 10% of the Bragg-peak dose. For central-axis depth-dose and lateral profiles in a phantom with tight resolution, there are significant deviations between Geant4 and PENH (up to 60%/1 cm for depth-dose distributions). The agreement is much better with FLUKA, with deviations within

Numerical Simulation of Ground Coupling of Low Yield Nuclear Detonation

DTIC Science & Technology

2010-06-01

Without nuclear testing, advanced simulation and experimental facilities, such as the National Ignition Facility ( NIF ), are essential to assuring...in planning future experimental work at NIF . 15. NUMBER OF PAGES 93 14. SUBJECT TERMS National Ignition Facility, GEODYN, Ground Coupling...simulation and experimental facilities, such as the National Ignition Facility ( NIF ), are essential to assuring safety, reliability, and effectiveness

Strategic disruption of nuclear pores structure, integrity and barrier for nuclear apoptosis.

PubMed

Shahin, Victor

2017-08-01

Apoptosis is a programmed cell death playing key roles in physiology and pathophysiology of multi cellular organisms. Its nuclear manifestation requires transmission of the death signals across the nuclear pore complexes (NPCs). In strategic sequential steps apoptotic factors disrupt NPCs structure, integrity and barrier ultimately leading to nuclear breakdown. The present review reflects on these steps. Copyright © 2017 Elsevier Ltd. All rights reserved.

Prototyping and validating requirements of radiation and nuclear emergency plan simulator

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hamid, AHA., E-mail: amyhamijah@nm.gov.my; Faculty of Computing, Universiti Teknologi Malaysia; Rozan, MZA.

2015-04-29

Organizational incapability in developing unrealistic, impractical, inadequate and ambiguous mechanisms of radiological and nuclear emergency preparedness and response plan (EPR) causing emergency plan disorder and severe disasters. These situations resulting from 65.6% of poor definition and unidentified roles and duties of the disaster coordinator. Those unexpected conditions brought huge aftermath to the first responders, operators, workers, patients and community at large. Hence, in this report, we discuss prototyping and validating of Malaysia radiation and nuclear emergency preparedness and response plan simulation model (EPRM). A prototyping technique was required to formalize the simulation model requirements. Prototyping as systems requirements validation wasmore » carried on to endorse the correctness of the model itself against the stakeholder’s intensions in resolving those organizational incapability. We have made assumptions for the proposed emergency preparedness and response model (EPRM) through the simulation software. Those assumptions provided a twofold of expected mechanisms, planning and handling of the respective emergency plan as well as in bringing off the hazard involved. This model called RANEPF (Radiation and Nuclear Emergency Planning Framework) simulator demonstrated the training emergency response perquisites rather than the intervention principles alone. The demonstrations involved the determination of the casualties’ absorbed dose range screening and the coordination of the capacity planning of the expected trauma triage. Through user-centred design and sociotechnical approach, RANEPF simulator was strategized and simplified, though certainly it is equally complex.« less

Extension of PENELOPE to protons: Simulation of nuclear reactions and benchmark with Geant4

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sterpin, E.; Sorriaux, J.; Vynckier, S.

2013-11-15

Purpose: Describing the implementation of nuclear reactions in the extension of the Monte Carlo code (MC) PENELOPE to protons (PENH) and benchmarking with Geant4.Methods: PENH is based on mixed-simulation mechanics for both elastic and inelastic electromagnetic collisions (EM). The adopted differential cross sections for EM elastic collisions are calculated using the eikonal approximation with the Dirac–Hartree–Fock–Slater atomic potential. Cross sections for EM inelastic collisions are computed within the relativistic Born approximation, using the Sternheimer–Liljequist model of the generalized oscillator strength. Nuclear elastic and inelastic collisions were simulated using explicitly the scattering analysis interactive dialin database for {sup 1}H and ICRUmore » 63 data for {sup 12}C, {sup 14}N, {sup 16}O, {sup 31}P, and {sup 40}Ca. Secondary protons, alphas, and deuterons were all simulated as protons, with the energy adapted to ensure consistent range. Prompt gamma emission can also be simulated upon user request. Simulations were performed in a water phantom with nuclear interactions switched off or on and integral depth–dose distributions were compared. Binary-cascade and precompound models were used for Geant4. Initial energies of 100 and 250 MeV were considered. For cases with no nuclear interactions simulated, additional simulations in a water phantom with tight resolution (1 mm in all directions) were performed with FLUKA. Finally, integral depth–dose distributions for a 250 MeV energy were computed with Geant4 and PENH in a homogeneous phantom with, first, ICRU striated muscle and, second, ICRU compact bone.Results: For simulations with EM collisions only, integral depth–dose distributions were within 1%/1 mm for doses higher than 10% of the Bragg-peak dose. For central-axis depth–dose and lateral profiles in a phantom with tight resolution, there are significant deviations between Geant4 and PENH (up to 60%/1 cm for depth�

Track-structure simulations for charged particles.

PubMed

Dingfelder, Michael

2012-11-01

Monte Carlo track-structure simulations provide a detailed and accurate picture of radiation transport of charged particles through condensed matter of biological interest. Liquid water serves as a surrogate for soft tissue and is used in most Monte Carlo track-structure codes. Basic theories of radiation transport and track-structure simulations are discussed and differences compared to condensed history codes highlighted. Interaction cross sections for electrons, protons, alpha particles, and light and heavy ions are required input data for track-structure simulations. Different calculation methods, including the plane-wave Born approximation, the dielectric theory, and semi-empirical approaches are presented using liquid water as a target. Low-energy electron transport and light ion transport are discussed as areas of special interest.

Nuclear equation of state for core-collapse supernova simulations with realistic nuclear forces

NASA Astrophysics Data System (ADS)

Togashi, H.; Nakazato, K.; Takehara, Y.; Yamamuro, S.; Suzuki, H.; Takano, M.

2017-05-01

A new table of the nuclear equation of state (EOS) based on realistic nuclear potentials is constructed for core-collapse supernova numerical simulations. Adopting the EOS of uniform nuclear matter constructed by two of the present authors with the cluster variational method starting from the Argonne v18 and Urbana IX nuclear potentials, the Thomas-Fermi calculation is performed to obtain the minimized free energy of a Wigner-Seitz cell in non-uniform nuclear matter. As a preparation for the Thomas-Fermi calculation, the EOS of uniform nuclear matter is modified so as to remove the effects of deuteron cluster formation in uniform matter at low densities. Mixing of alpha particles is also taken into account following the procedure used by Shen et al. (1998, 2011). The critical densities with respect to the phase transition from non-uniform to uniform phase with the present EOS are slightly higher than those with the Shen EOS at small proton fractions. The critical temperature with respect to the liquid-gas phase transition decreases with the proton fraction in a more gradual manner than in the Shen EOS. Furthermore, the mass and proton numbers of nuclides appearing in non-uniform nuclear matter with small proton fractions are larger than those of the Shen EOS. These results are consequences of the fact that the density derivative coefficient of the symmetry energy of our EOS is smaller than that of the Shen EOS.

Neutrino-pair emission from nuclear de-excitation in core-collapse supernova simulations

NASA Astrophysics Data System (ADS)

Fischer, T.; Langanke, K.; Martínez-Pinedo, G.

2013-12-01

We study the impact of neutrino-pair production from the de-excitation of highly excited heavy nuclei on core-collapse supernova simulations, following the evolution up to several 100 ms after core bounce. Our study is based on the agile-boltztransupernova code, which features general relativistic radiation hydrodynamics and accurate three-flavor Boltzmann neutrino transport in spherical symmetry. In our simulations the nuclear de-excitation process is described in two different ways. At first we follow the approach proposed by Fuller and Meyer [Astrophys. J.AJLEEY0004-637X10.1086/170317 376, 701 (1991)], which is based on strength functions derived in the framework of the nuclear Fermi-gas model of noninteracting nucleons. Second, we parametrize the allowed and forbidden strength distributions in accordance with measurements for selected nuclear ground states. We determine the de-excitation strength by applying the Brink hypothesis and detailed balance. For both approaches, we find that nuclear de-excitation has no effect on the supernova dynamics. However, we find that nuclear de-excitation is the leading source for the production of electron antineutrinos as well as heavy-lepton-flavor (anti)neutrinos during the collapse phase. At sufficiently high densities, the associated neutrino spectra are influenced by interactions with the surrounding matter, making proper simulations of neutrino transport important for the determination of the neutrino-energy loss rate. We find that, even including nuclear de-excitations, the energy loss during the collapse phase is overwhelmingly dominated by electron neutrinos produced by electron capture.

Belief Structures of Students For and Against the Nuclear Freeze.

ERIC Educational Resources Information Center

Tankard, James W., Jr.

An investigation of college students' belief structures underlying their support or non-support of a nuclear freeze revealed a three-dimensional structure for beliefs in the areas of nuclear weapons and national defense. A questionnaire containing 25 belief statements concerning national defense and nuclear weapons and 4 media use questions was…

An End-To-End Test of A Simulated Nuclear Electric Propulsion System

NASA Technical Reports Server (NTRS)

VanDyke, Melissa; Hrbud, Ivana; Goddfellow, Keith; Rodgers, Stephen L. (Technical Monitor)

2002-01-01

The Safe Affordable Fission Engine (SAFE) test series addresses Phase I Space Fission Systems issues in it particular non-nuclear testing and system integration issues leading to the testing and non-nuclear demonstration of a 400-kW fully integrated flight unit. The first part of the SAFE 30 test series demonstrated operation of the simulated nuclear core and heat pipe system. Experimental data acquired in a number of different test scenarios will validate existing computational models, demonstrated system flexibility (fast start-ups, multiple start-ups/shut downs), simulate predictable failure modes and operating environments. The objective of the second part is to demonstrate an integrated propulsion system consisting of a core, conversion system and a thruster where the system converts thermal heat into jet power. This end-to-end system demonstration sets a precedent for ground testing of nuclear electric propulsion systems. The paper describes the SAFE 30 end-to-end system demonstration and its subsystems.

Integrative structure and functional anatomy of a nuclear pore complex.

PubMed

Kim, Seung Joong; Fernandez-Martinez, Javier; Nudelman, Ilona; Shi, Yi; Zhang, Wenzhu; Raveh, Barak; Herricks, Thurston; Slaughter, Brian D; Hogan, Joanna A; Upla, Paula; Chemmama, Ilan E; Pellarin, Riccardo; Echeverria, Ignacia; Shivaraju, Manjunatha; Chaudhury, Azraa S; Wang, Junjie; Williams, Rosemary; Unruh, Jay R; Greenberg, Charles H; Jacobs, Erica Y; Yu, Zhiheng; de la Cruz, M Jason; Mironska, Roxana; Stokes, David L; Aitchison, John D; Jarrold, Martin F; Gerton, Jennifer L; Ludtke, Steven J; Akey, Christopher W; Chait, Brian T; Sali, Andrej; Rout, Michael P

2018-03-22

Nuclear pore complexes play central roles as gatekeepers of RNA and protein transport between the cytoplasm and nucleoplasm. However, their large size and dynamic nature have impeded a full structural and functional elucidation. Here we determined the structure of the entire 552-protein nuclear pore complex of the yeast Saccharomyces cerevisiae at sub-nanometre precision by satisfying a wide range of data relating to the molecular arrangement of its constituents. The nuclear pore complex incorporates sturdy diagonal columns and connector cables attached to these columns, imbuing the structure with strength and flexibility. These cables also tie together all other elements of the nuclear pore complex, including membrane-interacting regions, outer rings and RNA-processing platforms. Inwardly directed anchors create a high density of transport factor-docking Phe-Gly repeats in the central channel, organized into distinct functional units. This integrative structure enables us to rationalize the architecture, transport mechanism and evolutionary origins of the nuclear pore complex.

Integrative structure and functional anatomy of a nuclear pore complex

NASA Astrophysics Data System (ADS)

Kim, Seung Joong; Fernandez-Martinez, Javier; Nudelman, Ilona; Shi, Yi; Zhang, Wenzhu; Raveh, Barak; Herricks, Thurston; Slaughter, Brian D.; Hogan, Joanna A.; Upla, Paula; Chemmama, Ilan E.; Pellarin, Riccardo; Echeverria, Ignacia; Shivaraju, Manjunatha; Chaudhury, Azraa S.; Wang, Junjie; Williams, Rosemary; Unruh, Jay R.; Greenberg, Charles H.; Jacobs, Erica Y.; Yu, Zhiheng; de La Cruz, M. Jason; Mironska, Roxana; Stokes, David L.; Aitchison, John D.; Jarrold, Martin F.; Gerton, Jennifer L.; Ludtke, Steven J.; Akey, Christopher W.; Chait, Brian T.; Sali, Andrej; Rout, Michael P.

2018-03-01

Nuclear pore complexes play central roles as gatekeepers of RNA and protein transport between the cytoplasm and nucleoplasm. However, their large size and dynamic nature have impeded a full structural and functional elucidation. Here we determined the structure of the entire 552-protein nuclear pore complex of the yeast Saccharomyces cerevisiae at sub-nanometre precision by satisfying a wide range of data relating to the molecular arrangement of its constituents. The nuclear pore complex incorporates sturdy diagonal columns and connector cables attached to these columns, imbuing the structure with strength and flexibility. These cables also tie together all other elements of the nuclear pore complex, including membrane-interacting regions, outer rings and RNA-processing platforms. Inwardly directed anchors create a high density of transport factor-docking Phe-Gly repeats in the central channel, organized into distinct functional units. This integrative structure enables us to rationalize the architecture, transport mechanism and evolutionary origins of the nuclear pore complex.

Two-level convolution formula for nuclear structure function

NASA Astrophysics Data System (ADS)

Ma, Boqiang

1990-05-01

A two-level convolution formula for the nuclear structure function is derived in considering the nucleus as a composite system of baryon-mesons which are also composite systems of quark-gluons again. The results show that the European Muon Colaboration effect can not be explained by the nuclear effects as nucleon Fermi motion and nuclear binding contributions.

Plant-Level Modeling and Simulation of Used Nuclear Fuel Dissolution

DOE Office of Scientific and Technical Information (OSTI.GOV)

de Almeida, Valmor F.

2012-09-07

Plant-level modeling and simulation of a used nuclear fuel prototype dissolver is presented. Emphasis is given in developing a modeling and simulation approach to be explored by other processes involved in the recycle of used fuel. The commonality concepts presented in a previous communication were used to create a model and realize its software module. An initial model was established based on a theory of chemical thermomechanical network transport outlined previously. A software module prototype was developed with the required external behavior and internal mathematical structure. Results obtained demonstrate the generality of the design approach and establish an extensible mathematicalmore » model with its corresponding software module for a wide range of dissolvers. Scale up numerical tests were made varying the type of used fuel (breeder and light-water reactors) and the capacity of dissolution (0.5 t/d to 1.7 t/d). These tests were motivated by user requirements in the area of nuclear materials safeguards. A computer module written in high-level programing languages (MATLAB and Octave) was developed, tested, and provided as open-source code (MATLAB) for integration into the Separations and Safeguards Performance Model application in development at Sandia National Laboratories. The modeling approach presented here is intended to serve as a template for a rational modeling of all plant-level modules. This will facilitate the practical application of the commonality features underlying the unifying network transport theory proposed recently. In addition, by example, this model describes, explicitly, the needed data from sub-scale models, and logical extensions for future model development. For example, from thermodynamics, an off-line simulation of molecular dynamics could quantify partial molar volumes for the species in the liquid phase; this simulation is currently at reach for high-performance computing. From fluid mechanics, a hold-up capacity function is

Simulating Vibrations in a Complex Loaded Structure

NASA Technical Reports Server (NTRS)

Cao, Tim T.

2005-01-01

The Dynamic Response Computation (DIRECT) computer program simulates vibrations induced in a complex structure by applied dynamic loads. Developed to enable rapid analysis of launch- and landing- induced vibrations and stresses in a space shuttle, DIRECT also can be used to analyze dynamic responses of other structures - for example, the response of a building to an earthquake, or the response of an oil-drilling platform and attached tanks to large ocean waves. For a space-shuttle simulation, the required input to DIRECT includes mathematical models of the space shuttle and its payloads, and a set of forcing functions that simulates launch and landing loads. DIRECT can accommodate multiple levels of payload attachment and substructure as well as nonlinear dynamic responses of structural interfaces. DIRECT combines the shuttle and payload models into a single structural model, to which the forcing functions are then applied. The resulting equations of motion are reduced to an optimum set and decoupled into a unique format for simulating dynamics. During the simulation, maximum vibrations, loads, and stresses are monitored and recorded for subsequent analysis to identify structural deficiencies in the shuttle and/or payloads.

A simulator-based nuclear reactor emergency response training exercise.

PubMed

Waller, Edward; Bereznai, George; Shaw, John; Chaput, Joseph; Lafortune, Jean-Francois

Training offsite emergency response personnel basic awareness of onsite control room operations during nuclear power plant emergency conditions was the primary objective of a week-long workshop conducted on a CANDU® virtual nuclear reactor simulator available at the University of Ontario Institute of Technology, Oshawa, Canada. The workshop was designed to examine both normal and abnormal reactor operating conditions, and to observe the conditions in the control room that may have impact on the subsequent offsite emergency response. The workshop was attended by participants from a number of countries encompassing diverse job functions related to nuclear emergency response. Objectives of the workshop were to provide opportunities for participants to act in the roles of control room personnel under different reactor operating scenarios, providing a unique experience for participants to interact with the simulator in real-time, and providing increased awareness of control room operations during accident conditions. The ability to "pause" the simulator during exercises allowed the instructors to evaluate and critique the performance of participants, and to provide context with respect to potential offsite emergency actions. Feedback from the participants highlighted (i) advantages of observing and participating "hands-on" with operational exercises, (ii) their general unfamiliarity with control room operational procedures and arrangements prior to the workshop, (iii) awareness of the vast quantity of detailed control room procedures for both normal and transient conditions, and (iv) appreciation of the increased workload for the operators in the control room during a transient from normal operations. Based upon participant feedback, it was determined that the objectives of the training had been met, and that future workshops should be conducted.

Nuclear subsurface explosion modeling and hydrodynamic fragmentation simulation of hazardous asteroids

NASA Astrophysics Data System (ADS)

Premaratne, Pavithra Dhanuka

Disruption and fragmentation of an asteroid using nuclear explosive devices (NEDs) is a highly complex yet a practical solution to mitigating the impact threat of asteroids with short warning time. A Hypervelocity Asteroid Intercept Vehicle (HAIV) concept, developed at the Asteroid Deflection Research Center (ADRC), consists of a primary vehicle that acts as kinetic impactor and a secondary vehicle that houses NEDs. The kinetic impactor (lead vehicle) strikes the asteroid creating a crater. The secondary vehicle will immediately enter the crater and detonate its nuclear payload creating a blast wave powerful enough to fragment the asteroid. The nuclear subsurface explosion modeling and hydrodynamic simulation has been a challenging research goal that paves the way an array of mission critical information. A mesh-free hydrodynamic simulation method, Smoothed Particle Hydrodynamics (SPH) was utilized to obtain both qualitative and quantitative solutions for explosion efficiency. Commercial fluid dynamics packages such as AUTODYN along with the in-house GPU accelerated SPH algorithms were used to validate and optimize high-energy explosion dynamics for a variety of test cases. Energy coupling from the NED to the target body was also examined to determine the effectiveness of nuclear subsurface explosions. Success of a disruption mission also depends on the survivability of the nuclear payload when the secondary vehicle approaches the newly formed crater at a velocity of 10 km/s or higher. The vehicle may come into contact with debris ejecting the crater which required the conceptual development of a Whipple shield. As the vehicle closes on the crater, its skin may also experience extreme temperatures due to heat radiated from the crater bottom. In order to address this thermal problem, a simple metallic thermal shield design was implemented utilizing a radiative heat transfer algorithm and nodal solutions obtained from hydrodynamic simulations.

Modeling Choices in Nuclear Warfighting: Two Classroom Simulations on Escalation and Retaliation

ERIC Educational Resources Information Center

Schofield, Julian

2013-01-01

Two classroom simulations--"Superpower Confrontation" and "Multipolar Asian Simulation"--are used to teach and test various aspects of the Borden versus Brodie debate on the Schelling versus Lanchester approach to nuclear conflict modeling and resolution. The author applies a Schelling test to segregate high from low empathic…

Structural Health Monitoring of Nuclear Spent Fuel Storage Facilities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yu, Lingyu

Interim storage of spent nuclear fuel from reactor sites has gained additional importance and urgency for resolving waste-management-related technical issues. To ensure that nuclear power remains clean energy, monitoring has been identified by DOE as a high priority cross-cutting need, necessary to determine and predict the degradation state of the systems, structures, and components (SSCs) important to safety (ITS). Therefore, nondestructive structural condition monitoring becomes a need to be installed on existing or to be integrated into future storage system to quantify the state of health or to guarantee the safe operation of nuclear power plants (NPPs) during their extendedmore » life span. In this project, the lead university and the collaborating national laboratory teamed to develop a nuclear structural health monitoring (n-SHM) system based on in-situ piezoelectric sensing technologies that can monitor structural degradation and aging for nuclear spent fuel DCSS and similar structures. We also aimed to identify and quantify possible influences of nuclear spent fuel environment (temperature and radiation) to the piezoelectric sensor system and come up with adequate solutions and guidelines therefore. We have therefore developed analytical model for piezoelectric based n-SHM methods, with considerations of temperature and irradiation influence on the model of sensing and algorithms in acoustic emission (AE), guided ultrasonic waves (GUW), and electromechanical impedance spectroscopy (EMIS). On the other side, experimentally the temperature and irradiation influence on the piezoelectric sensors and sensing capabilities were investigated. Both short-term and long-term irradiation investigation with our collaborating national laboratory were performed. Moreover, we developed multi-modal sensing, validated in laboratory setup, and conducted the testing on the We performed multi-modal sensing development, verification and validation tests on very complex

MD simulations of papillomavirus DNA-E2 protein complexes hints at a protein structural code for DNA deformation.

PubMed

Falconi, M; Oteri, F; Eliseo, T; Cicero, D O; Desideri, A

2008-08-01

The structural dynamics of the DNA binding domains of the human papillomavirus strain 16 and the bovine papillomavirus strain 1, complexed with their DNA targets, has been investigated by modeling, molecular dynamics simulations, and nuclear magnetic resonance analysis. The simulations underline different dynamical features of the protein scaffolds and a different mechanical interaction of the two proteins with DNA. The two protein structures, although very similar, show differences in the relative mobility of secondary structure elements. Protein structural analyses, principal component analysis, and geometrical and energetic DNA analyses indicate that the two transcription factors utilize a different strategy in DNA recognition and deformation. Results show that the protein indirect DNA readout is not only addressable to the DNA molecule flexibility but it is finely tuned by the mechanical and dynamical properties of the protein scaffold involved in the interaction.

3-D simulation of nanopore structure for DNA sequencing.

PubMed

Park, Jun-Mo; Pak, Y Eugene; Chun, Honggu; Lee, Jong-Ho

2012-07-01

In this paper, we propose a method for simulating nanopore structure by using conventional 3-D simulation tool to mimic the I-V behavior of the nanopore structure. In the simulation, we use lightly doped silicon for ionic solution where some parameters like electron affinity and dielectric constant are fitted to consider the ionic solution. By using this method, we can simulate the I-V behavior of nanopore structure depending on the location and the size of the sphere shaped silicon oxide which is considered to be an indicator of a DNA base. In addition, we simulate an Ionic Field Effect Transistor (IFET) which has basically the nanopore structure, and show that the simulated curves follow sufficiently the I-V behavior of the measurement data. Therefore, we think it is reasonable to apply parameter modeling mentioned above to simulate nanopore structure. The key idea is to modify electron affinity of silicon which is used to mimic the KCl solution to avoid band bending and depletion inside the nanopore. We could efficiently utilize conventional 3-D simulation tool to simulate the I-V behavior of nanopore structures.

Nuclear Thermal Rocket Simulation in NPSS

NASA Technical Reports Server (NTRS)

Belair, Michael L.; Sarmiento, Charles J.; Lavelle, Thomas M.

2013-01-01

Four nuclear thermal rocket (NTR) models have been created in the Numerical Propulsion System Simulation (NPSS) framework. The models are divided into two categories. One set is based upon the ZrC-graphite composite fuel element and tie tube-style reactor developed during the Nuclear Engine for Rocket Vehicle Application (NERVA) project in the late 1960s and early 1970s. The other reactor set is based upon a W-UO2 ceramic-metallic (CERMET) fuel element. Within each category, a small and a large thrust engine are modeled. The small engine models utilize RL-10 turbomachinery performance maps and have a thrust of approximately 33.4 kN (7,500 lbf ). The large engine models utilize scaled RL-60 turbomachinery performance maps and have a thrust of approximately 111.2 kN (25,000 lbf ). Power deposition profiles for each reactor were obtained from a detailed Monte Carlo N-Particle (MCNP5) model of the reactor cores. Performance factors such as thermodynamic state points, thrust, specific impulse, reactor power level, and maximum fuel temperature are analyzed for each engine design.

Nuclear Thermal Rocket Simulation in NPSS

NASA Technical Reports Server (NTRS)

Belair, Michael L.; Sarmiento, Charles J.; Lavelle, Thomas L.

2013-01-01

Four nuclear thermal rocket (NTR) models have been created in the Numerical Propulsion System Simulation (NPSS) framework. The models are divided into two categories. One set is based upon the ZrC-graphite composite fuel element and tie tube-style reactor developed during the Nuclear Engine for Rocket Vehicle Application (NERVA) project in the late 1960s and early 1970s. The other reactor set is based upon a W-UO2 ceramic- metallic (CERMET) fuel element. Within each category, a small and a large thrust engine are modeled. The small engine models utilize RL-10 turbomachinery performance maps and have a thrust of approximately 33.4 kN (7,500 lbf ). The large engine models utilize scaled RL-60 turbomachinery performance maps and have a thrust of approximately 111.2 kN (25,000 lbf ). Power deposition profiles for each reactor were obtained from a detailed Monte Carlo N-Particle (MCNP5) model of the reactor cores. Performance factors such as thermodynamic state points, thrust, specific impulse, reactor power level, and maximum fuel temperature are analyzed for each engine design.

Multidisciplinary Simulation of Graphite-Composite and Cermet Fuel Elements for NTP Point of Departure Designs

NASA Technical Reports Server (NTRS)

Stewart, Mark E.; Schnitzler, Bruce G.

2015-01-01

This paper compares the expected performance of two Nuclear Thermal Propulsion fuel types. High fidelity, fluid/thermal/structural + neutronic simulations help predict the performance of graphite-composite and cermet fuel types from point of departure engine designs from the Nuclear Thermal Propulsion project. Materials and nuclear reactivity issues are reviewed for each fuel type. Thermal/structural simulations predict thermal stresses in the fuel and thermal expansion mis-match stresses in the coatings. Fluid/thermal/structural/neutronic simulations provide predictions for full fuel elements. Although NTP engines will utilize many existing chemical engine components and technologies, nuclear fuel elements are a less developed engine component and introduce design uncertainty. Consequently, these fuel element simulations provide important insights into NTP engine performance.

Protein–Mineral Interactions: Molecular Dynamics Simulations Capture Importance of Variations in Mineral Surface Composition and Structure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Andersen, Amity; Reardon, Patrick N.; Chacon, Stephany S.

Molecular dynamics simulations, conventional and metadynamics, were performed to determine the interaction of model protein Gb1 over kaolinite (001), Na+-montmorillonite (001), Ca2+-montmorillonite (001), goethite (100), and Na+-birnessite (001) mineral surfaces. Gb1, a small (56 residue) protein with a well-characterized solution-state nuclear magnetic resonance (NMR) structure and having α-helix, four-fold β-sheet, and hydrophobic core features, is used as a model protein to study protein soil mineral interactions and gain insights on structural changes and potential degradation of protein. From our simulations, we observe little change to the hydrated Gb1 structure over the kaolinite, montmorillonite, and goethite surfaces relative to its solvatedmore » structure without these mineral surfaces present. Over the Na+-birnessite basal surface, however, the Gb1 structure is highly disturbed as a result of interaction with this birnessite surface. Unraveling of the Gb1 β-sheet at specific turns and a partial unraveling of the α-helix is observed over birnessite, which suggests specific vulnerable residue sites for oxidation or hydrolysis possibly leading to fragmentation.« less

Design of a Resistively Heated Thermal Hydraulic Simulator for Nuclear Rocket Reactor Cores

NASA Technical Reports Server (NTRS)

Litchford, Ron J.; Foote, John P.; Ramachandran, Narayanan; Wang, Ten-See; Anghaie, Samim

2007-01-01

A preliminary design study is presented for a non-nuclear test facility which uses ohmic heating to replicate the thermal hydraulic characteristics of solid core nuclear reactor fuel element passages. The basis for this testing capability is a recently commissioned nuclear thermal rocket environments simulator, which uses a high-power, multi-gas, wall-stabilized constricted arc-heater to produce high-temperature pressurized hydrogen flows representative of reactor core environments, excepting radiation effects. Initially, the baseline test fixture for this non-nuclear environments simulator was configured for long duration hot hydrogen exposure of small cylindrical material specimens as a low cost means of evaluating material compatibility. It became evident, however, that additional functionality enhancements were needed to permit a critical examination of thermal hydraulic effects in fuel element passages. Thus, a design configuration was conceived whereby a short tubular material specimen, representing a fuel element passage segment, is surrounded by a backside resistive tungsten heater element and mounted within a self-contained module that inserts directly into the baseline test fixture assembly. With this configuration, it becomes possible to create an inward directed radial thermal gradient within the tubular material specimen such that the wall-to-gas heat flux characteristics of a typical fuel element passage are effectively simulated. The results of a preliminary engineering study for this innovative concept are fully summarized, including high-fidelity multi-physics thermal hydraulic simulations and detailed design features.

Ensemble Simulation of the Atmospheric Radionuclides Discharged by the Fukushima Nuclear Accident

NASA Astrophysics Data System (ADS)

Sekiyama, Thomas; Kajino, Mizuo; Kunii, Masaru

2013-04-01

Enormous amounts of radionuclides were discharged into the atmosphere by a nuclear accident at the Fukushima Daiichi nuclear power plant (FDNPP) after the earthquake and tsunami on 11 March 2011. The radionuclides were dispersed from the power plant and deposited mainly over eastern Japan and the North Pacific Ocean. A lot of numerical simulations of the radionuclide dispersion and deposition had been attempted repeatedly since the nuclear accident. However, none of them were able to perfectly simulate the distribution of dose rates observed after the accident over eastern Japan. This was partly due to the error of the wind vectors and precipitations used in the numerical simulations; unfortunately, their deterministic simulations could not deal with the probability distribution of the simulation results and errors. Therefore, an ensemble simulation of the atmospheric radionuclides was performed using the ensemble Kalman filter (EnKF) data assimilation system coupled with the Japan Meteorological Agency (JMA) non-hydrostatic mesoscale model (NHM); this mesoscale model has been used operationally for daily weather forecasts by JMA. Meteorological observations were provided to the EnKF data assimilation system from the JMA operational-weather-forecast dataset. Through this ensemble data assimilation, twenty members of the meteorological analysis over eastern Japan from 11 to 31 March 2011 were successfully obtained. Using these meteorological ensemble analysis members, the radionuclide behavior in the atmosphere such as advection, convection, diffusion, dry deposition, and wet deposition was simulated. This ensemble simulation provided the multiple results of the radionuclide dispersion and distribution. Because a large ensemble deviation indicates the low accuracy of the numerical simulation, the probabilistic information is obtainable from the ensemble simulation results. For example, the uncertainty of precipitation triggered the uncertainty of wet deposition; the

Information flow and protein dynamics: the interplay between nuclear magnetic resonance spectroscopy and molecular dynamics simulations

PubMed Central

Pastor, Nina; Amero, Carlos

2015-01-01

Proteins participate in information pathways in cells, both as links in the chain of signals, and as the ultimate effectors. Upon ligand binding, proteins undergo conformation and motion changes, which can be sensed by the following link in the chain of information. Nuclear magnetic resonance (NMR) spectroscopy and molecular dynamics (MD) simulations represent powerful tools for examining the time-dependent function of biological molecules. The recent advances in NMR and the availability of faster computers have opened the door to more detailed analyses of structure, dynamics, and interactions. Here we briefly describe the recent applications that allow NMR spectroscopy and MD simulations to offer unique insight into the basic motions that underlie information transfer within and between cells. PMID:25999971

An Updated Nuclear Equation of State for Neutron Stars and Supernova Simulations

NASA Astrophysics Data System (ADS)

Meixner, M. A.; Mathews, G. J.; Dalhed, H. E.; Lan, N. Q.

2011-10-01

We present an updated and improved Equation of State based upon the framework originally developed by Bowers & Wilson. The details of the EoS and improvements are described along with a description of how to access this EOS for numerical simulations. Among the improvements are an updated compressibility based upon recent measurements, the possibility of the formation of proton excess (Ye> 0.5) material and an improved treatment of the nuclear statistical equilibrium and the transition to pasta nuclei as the density approaches nuclear matter density. The possibility of a QCD chiral phase transition is also included at densities above nuclear matter density. We show comparisons of this EOS with the other two publicly available equations of state used in supernova collapse simulations. The advantages of the present EoS is that it is easily amenable to phenomenological parameterization to fit observed explosion properties and to accommodate new physical parameters.

Betavoltaic p--n+-structure simulation

NASA Astrophysics Data System (ADS)

Urchuk, S. U.; Murashev, V. N.; Legotin, S. A.; Krasnov, A. A.; Rabinovich, O. I.; Kuzmina, K. A.; Omel'chenko, Y. K.; Osipov, U. V.; Didenko, S. I.

2016-08-01

In order to increase the betavoltaic batteries efficiency output characteristics of the p--n+ (n--p+) - structures were simulated. Replacing the p+-n-structures on the p-n+ and n-p+ -structures enables the space-charge expansion to the crystal surface and thus to reduce the recombination loss in the heavy doped p+-layer and improve conversion of betavoltaic elements efficiency.

Nuclear Cartography: Patterns in Binding Energies and Subatomic Structure

ERIC Educational Resources Information Center

Simpson, E. C.; Shelley, M.

2017-01-01

Nuclear masses and binding energies are some of the first nuclear properties met in high school physics, and can be used to introduce radioactive decays, fusion, and fission. With relatively little extension, they can also illustrate fundamental concepts in nuclear physics, such as shell structure and pairing, and to discuss how the elements…

Mechanistic Insights from Structural Analyses of Ran-GTPase-Driven Nuclear Export of Proteins and RNAs.

PubMed

Matsuura, Yoshiyuki

2016-05-22

Understanding how macromolecules are rapidly exchanged between the nucleus and the cytoplasm through nuclear pore complexes is a fundamental problem in biology. Exportins are Ran-GTPase-dependent nuclear transport factors that belong to the karyopherin-β family and mediate nuclear export of a plethora of proteins and RNAs, except for bulk mRNA nuclear export. Exportins bind cargo macromolecules in a Ran-GTP-dependent manner in the nucleus, forming exportin-cargo-Ran-GTP complexes (nuclear export complexes). Transient weak interactions between exportins and nucleoporins containing characteristic FG (phenylalanine-glycine) repeat motifs facilitate nuclear pore complex passage of nuclear export complexes. In the cytoplasm, nuclear export complexes are disassembled, thereby releasing the cargo. GTP hydrolysis by Ran promoted in the cytoplasm makes the disassembly reaction virtually irreversible and provides thermodynamic driving force for the overall export reaction. In the past decade, X-ray crystallography of some of the exportins in various functional states coupled with functional analyses, single-particle electron microscopy, molecular dynamics simulations, and small-angle solution X-ray scattering has provided rich insights into the mechanism of cargo binding and release and also begins to elucidate how exportins interact with the FG repeat motifs. The knowledge gained from structural analyses of nuclear export is being translated into development of clinically useful inhibitors of nuclear export to treat human diseases such as cancer and influenza. Copyright © 2015 Elsevier Ltd. All rights reserved.

Nuclear matrix - structure, function and pathogenesis.

PubMed

Wasąg, Piotr; Lenartowski, Robert

2016-12-20

The nuclear matrix (NM), or nuclear skeleton, is the non-chromatin, ribonucleoproteinaceous framework that is resistant to high ionic strength buffers, nonionic detergents, and nucleolytic enzymes. The NM fulfills a structural role in eukaryotic cells and is responsible for maintaining the shape of the nucleus and the spatial organization of chromatin. Moreover, the NM participates in several cellular processes, such as DNA replication/repair, gene expression, RNA transport, cell signaling and differentiation, cell cycle regulation, apoptosis and carcinogenesis. Short nucleotide sequences called scaffold/matrix attachment regions (S/MAR) anchor the chromatin loops to the NM proteins (NMP). The NMP composition is dynamic and depends on the cell type and differentiation stage or metabolic activity. Alterations in the NMP composition affect anchoring of the S/MARs and thus alter gene expression. This review aims to systematize information about the skeletal structure of the nucleus, with particular emphasis on the organization of the NM and its role in selected cellular processes. We also discuss several diseases that are caused by aberrant NM structure or dysfunction of individual NM elements.

Nuclear ``pasta'' structures in low-density nuclear matter and properties of the neutron-star crust

NASA Astrophysics Data System (ADS)

Okamoto, Minoru; Maruyama, Toshiki; Yabana, Kazuhiro; Tatsumi, Toshitaka

2013-08-01

In the neutron-star crust, nonuniform structure of nuclear matter—called the “pasta” structure—is expected. From recent studies of giant flares in magnetars, these structures might be related to some observables and physical quantities of the neutron-star crust. To investigate the above quantities, we numerically explore the pasta structure with a fully three-dimensional geometry and study the properties of low-density nuclear matter, based on the relativistic mean-field model and the Thomas-Fermi approximation. We observe typical pasta structures for fixed proton number fraction and two of them for cold catalyzed matter. We also discuss the crystalline configuration of “pasta.”

FTIR spectra and properties of iron borophosphate glasses containing simulated nuclear wastes

NASA Astrophysics Data System (ADS)

Liao, Qilong; Wang, Fu; Chen, Kuiru; Pan, Sheqi; Zhu, Hanzhen; Lu, Mingwei; Qin, Jianfa

2015-07-01

30 wt.% simulated nuclear wastes were successfully immobilized by B2O3-doped iron phosphate base glasses. The structure and thermal stability of the prepared wasteforms were characterized by Fourier transform infrared spectroscopy and differential thermal analysis, respectively. The subtle structural variations attributed to different B2O3 doping modes have been discussed in detail. The results show that the thermal stability and glass forming tendency of the iron borophosphate glass wasteforms are faintly affected by different B2O3 doping modes. The main structural networks of iron borophosphate glass wasteforms are PO43-, P2O74-, [BO4] groups. Furthermore, for the wasteform prepared by using 10B2O3-36Fe2O3-54P2O5 as base glass, the distributions of Fe-O-P bonds, [BO4], PO43- and P2O74- groups are optimal. In general, the dissolution rate (DR) values of the studied iron borophosphate wasteforms are about 10-8 g cm-2 min-1. The obtained conclusions can offer some useful information for the disposal of high-level radioactive wastes using boron contained phosphate glasses.

Laser Simulations of the Destructive Impact of Nuclear Explosions on Hazardous Asteroids

NASA Astrophysics Data System (ADS)

Aristova, E. Yu.; Aushev, A. A.; Baranov, V. K.; Belov, I. A.; Bel'kov, S. A.; Voronin, A. Yu.; Voronich, I. N.; Garanin, R. V.; Garanin, S. G.; Gainullin, K. G.; Golubinskii, A. G.; Gorodnichev, A. V.; Denisova, V. A.; Derkach, V. N.; Drozhzhin, V. S.; Ericheva, I. A.; Zhidkov, N. V.; Il'kaev, R. I.; Krayukhin, A. A.; Leonov, A. G.; Litvin, D. N.; Makarov, K. N.; Martynenko, A. S.; Malinov, V. I.; Mis'ko, V. V.; Rogachev, V. G.; Rukavishnikov, A. N.; Salatov, E. A.; Skorochkin, Yu. V.; Smorchkov, G. Yu.; Stadnik, A. L.; Starodubtsev, V. A.; Starodubtsev, P. V.; Sungatullin, R. R.; Suslov, N. A.; Sysoeva, T. I.; Khatunkin, V. Yu.; Tsoi, E. S.; Shubin, O. N.; Yufa, V. N.

2018-01-01

We present the results of preliminary experiments at laser facilities in which the processes of the undeniable destruction of stony asteroids (chondrites) in space by nuclear explosions on the asteroid surface are simulated based on the principle of physical similarity. We present the results of comparative gasdynamic computations of a model nuclear explosion on the surface of a large asteroid and computations of the impact of a laser pulse on a miniature asteroid simulator confirming the similarity of the key processes in the fullscale and model cases. The technology of fabricating miniature mockups with mechanical properties close to those of stony asteroids is described. For mini-mockups 4-10 mm in size differing by the shape and impact conditions, we have made an experimental estimate of the energy threshold for the undeniable destruction of a mockup and investigated the parameters of its fragmentation at a laser energy up to 500 J. The results obtained confirm the possibility of an experimental determination of the criteria for the destruction of asteroids of various types by a nuclear explosion in laser experiments. We show that the undeniable destruction of a large asteroid is possible at attainable nuclear explosion energies on its surface.

Numerical simulation of tornado wind loading on structures

NASA Technical Reports Server (NTRS)

Maiden, D. E.

1976-01-01

A numerical simulation of a tornado interacting with a building was undertaken in order to compare the pressures due to a rotational unsteady wind with that due to steady straight winds used in design of nuclear facilities. The numerical simulations were performed on a two-dimensional compressible hydrodynamics code. Calculated pressure profiles for a typical building were then subjected to a tornado wind field and the results were compared with current quasisteady design calculations. The analysis indicates that current design practices are conservative.

Clustering Aspects in Nuclear Structure and Collisions

NASA Astrophysics Data System (ADS)

Horiuchi, H.

Four topics on nuclear clustering are discussed. The first subject is about the cluster formation in dilute matter which we think is now observed in heavy ion collisions at hundreds MeV/nucleon. The second subject is about our new proposal of the existense of alpha condensed states in light nuclei. Two other subjects are both about the clustering in neutron-rich nuclei. One is the cluster structures in neutron-rich Be and B isotopes. In these isotopes, the clustering prevails as fundamental characters of nuclear structure. The other is the report of our recent study about the possible relation of the clustering with the breaking of the neutron magic number N=20 in 32Mg and 30Ne.

Nuclear Structure in China 2010

NASA Astrophysics Data System (ADS)

Bai, Hong-Bo; Meng, Jie; Zhao, En-Guang; Zhou, Shan-Gui

2011-08-01

Personal view on nuclear physics research / Jie Meng -- High-spin level structures in [symbol]Zr / X. P. Cao ... [et al.] -- Constraining the symmetry energy from the neutron skin thickness of tin isotopes / Lie-Wen Chen ... [et al.] -- Wobbling rotation in atomic nuclei / Y. S. Chen and Zao-Chun Gao -- The mixing of scalar mesons and the possible nonstrange dibaryons / L. R. Dai ... [et al.] -- Net baryon productions and gluon saturation in the SPS, RHIC and LHC energy regions / Sheng-Qin Feng -- Production of heavy isotopes with collisions between two actinide nuclides / Z. Q. Feng ... [et al.] -- The projected configuration interaction method / Zao-Chun Gao and Yong-Shou Chen -- Applications of Nilsson mean-field plus extended pairing model to rare-earth nuclei / Xin Guan ... [et al.] -- Complex scaling method and the resonant states / Jian-You Guo ... [et al.] -- Probing the equation of state by deep sub-barrier fusion reactions / Hong-Jun Hao and Jun-Long Tian -- Doublet structure study in A[symbol]105 mass region / C. Y. He ... [et al.] -- Rotational bands in transfermium nuclei / X. T. He -- Shape coexistence and shape evolution [symbol]Yb / H. Hua ... [et al.] -- Multistep shell model method in the complex energy plane / R. J. Liotta -- The evolution of protoneutron stars with kaon condensate / Ang Li -- High spin structures in the [symbol]Lu nucleus / Li Cong-Bo ... [et al.] -- Nuclear stopping and equation of state / QingFeng Li and Ying Yuan -- Covariant description of the low-lying states in neutron-deficient Kr isotopes / Z. X. Li ... [et al.] -- Isospin corrections for superallowed [symbol] transitions / HaoZhao Liang ... [et al.] -- The positive-parity band structures in [symbol]Ag / C. Liu ... [et al.] -- New band structures in odd-odd [symbol]I and [symbol]I / Liu GongYe ... [et al.] -- The sd-pair shell model and interacting boson model / Yan-An Luo ... [et al.] -- Cross-section distributions of fragments in the calcium isotopes projectile

Computational Infrastructure for Engine Structural Performance Simulation

NASA Technical Reports Server (NTRS)

Chamis, Christos C.

1997-01-01

Select computer codes developed over the years to simulate specific aspects of engine structures are described. These codes include blade impact integrated multidisciplinary analysis and optimization, progressive structural fracture, quantification of uncertainties for structural reliability and risk, benefits estimation of new technology insertion and hierarchical simulation of engine structures made from metal matrix and ceramic matrix composites. Collectively these codes constitute a unique infrastructure readiness to credibly evaluate new and future engine structural concepts throughout the development cycle from initial concept, to design and fabrication, to service performance and maintenance and repairs, and to retirement for cause and even to possible recycling. Stated differently, they provide 'virtual' concurrent engineering for engine structures total-life-cycle-cost.

An optimal transportation approach for nuclear structure-based pathology.

PubMed

Wang, Wei; Ozolek, John A; Slepčev, Dejan; Lee, Ann B; Chen, Cheng; Rohde, Gustavo K

2011-03-01

Nuclear morphology and structure as visualized from histopathology microscopy images can yield important diagnostic clues in some benign and malignant tissue lesions. Precise quantitative information about nuclear structure and morphology, however, is currently not available for many diagnostic challenges. This is due, in part, to the lack of methods to quantify these differences from image data. We describe a method to characterize and contrast the distribution of nuclear structure in different tissue classes (normal, benign, cancer, etc.). The approach is based on quantifying chromatin morphology in different groups of cells using the optimal transportation (Kantorovich-Wasserstein) metric in combination with the Fisher discriminant analysis and multidimensional scaling techniques. We show that the optimal transportation metric is able to measure relevant biological information as it enables automatic determination of the class (e.g., normal versus cancer) of a set of nuclei. We show that the classification accuracies obtained using this metric are, on average, as good or better than those obtained utilizing a set of previously described numerical features. We apply our methods to two diagnostic challenges for surgical pathology: one in the liver and one in the thyroid. Results automatically computed using this technique show potentially biologically relevant differences in nuclear structure in liver and thyroid cancers.

An optimal transportation approach for nuclear structure-based pathology

PubMed Central

Wang, Wei; Ozolek, John A.; Slepčev, Dejan; Lee, Ann B.; Chen, Cheng; Rohde, Gustavo K.

2012-01-01

Nuclear morphology and structure as visualized from histopathology microscopy images can yield important diagnostic clues in some benign and malignant tissue lesions. Precise quantitative information about nuclear structure and morphology, however, is currently not available for many diagnostic challenges. This is due, in part, to the lack of methods to quantify these differences from image data. We describe a method to characterize and contrast the distribution of nuclear structure in different tissue classes (normal, benign, cancer, etc.). The approach is based on quantifying chromatin morphology in different groups of cells using the optimal transportation (Kantorovich-Wasserstein) metric in combination with the Fisher discriminant analysis and multidimensional scaling techniques. We show that the optimal transportation metric is able to measure relevant biological information as it enables automatic determination of the class (e.g. normal vs. cancer) of a set of nuclei. We show that the classification accuracies obtained using this metric are, on average, as good or better than those obtained utilizing a set of previously described numerical features. We apply our methods to two diagnostic challenges for surgical pathology: one in the liver and one in the thyroid. Results automatically computed using this technique show potentially biologically relevant differences in nuclear structure in liver and thyroid cancers. PMID:20977984

Assessment of Titanium Aluminide Alloys for High-Temperature Nuclear Structural Applications

NASA Astrophysics Data System (ADS)

Zhu, Hanliang; Wei, Tao; Carr, David; Harrison, Robert; Edwards, Lyndon; Hoffelner, Wolfgang; Seo, Dongyi; Maruyama, Kouichi

2012-12-01

Titanium aluminide (TiAl) alloys exhibit high specific strength, low density, good oxidation, corrosion, and creep resistance at elevated temperatures, making them good candidate materials for aerospace and automotive applications. TiAl alloys also show excellent radiation resistance and low neutron activation, and they can be developed to have various microstructures, allowing different combinations of properties for various extreme environments. Hence, TiAl alloys may be used in advanced nuclear systems as high-temperature structural materials. Moreover, TiAl alloys are good materials to be used for fundamental studies on microstructural effects on irradiation behavior of advanced nuclear structural materials. This article reviews the microstructure, creep, radiation, and oxidation properties of TiAl alloys in comparison with other nuclear structural materials to assess the potential of TiAl alloys as candidate structural materials for future nuclear applications.

Upgrades to the NESS (Nuclear Engine System Simulation) Code

NASA Technical Reports Server (NTRS)

Fittje, James E.

2007-01-01

In support of the President's Vision for Space Exploration, the Nuclear Thermal Rocket (NTR) concept is being evaluated as a potential propulsion technology for human expeditions to the moon and Mars. The need for exceptional propulsion system performance in these missions has been documented in numerous studies, and was the primary focus of a considerable effort undertaken during the 1960's and 1970's. The NASA Glenn Research Center is leveraging this past NTR investment in their vehicle concepts and mission analysis studies with the aid of the Nuclear Engine System Simulation (NESS) code. This paper presents the additional capabilities and upgrades made to this code in order to perform higher fidelity NTR propulsion system analysis and design.

Live CLEM imaging to analyze nuclear structures at high resolution.

PubMed

Haraguchi, Tokuko; Osakada, Hiroko; Koujin, Takako

2015-01-01

Fluorescence microscopy (FM) and electron microscopy (EM) are powerful tools for observing molecular components in cells. FM can provide temporal information about cellular proteins and structures in living cells. EM provides nanometer resolution images of cellular structures in fixed cells. We have combined FM and EM to develop a new method of correlative light and electron microscopy (CLEM), called "Live CLEM." In this method, the dynamic behavior of specific molecules of interest is first observed in living cells using fluorescence microscopy (FM) and then cellular structures in the same cell are observed using electron microscopy (EM). Following image acquisition, FM and EM images are compared to enable the fluorescent images to be correlated with the high-resolution images of cellular structures obtained using EM. As this method enables analysis of dynamic events involving specific molecules of interest in the context of specific cellular structures at high resolution, it is useful for the study of nuclear structures including nuclear bodies. Here we describe Live CLEM that can be applied to the study of nuclear structures in mammalian cells.

Structure, spectra and antioxidant action of ascorbic acid studied by density functional theory, Raman spectroscopic and nuclear magnetic resonance techniques.

PubMed

Singh, Gurpreet; Mohanty, B P; Saini, G S S

2016-02-15

Structure, vibrational and nuclear magnetic resonance spectra, and antioxidant action of ascorbic acid towards hydroxyl radicals have been studied computationally and in vitro by ultraviolet-visible, nuclear magnetic resonance and vibrational spectroscopic techniques. Time dependant density functional theory calculations have been employed to specify various electronic transitions in ultraviolet-visible spectra. Observed chemical shifts and vibrational bands in nuclear magnetic resonance and vibrational spectra, respectively have been assigned with the help of calculations. Changes in the structure of ascorbic acid in aqueous phase have been examined computationally and experimentally by recording Raman spectra in aqueous medium. Theoretical calculations of the interaction between ascorbic acid molecule and hydroxyl radical predicted the formation of dehydroascorbic acid as first product, which has been confirmed by comparing its simulated spectra with the corresponding spectra of ascorbic acid in presence of hydrogen peroxide. Copyright © 2015 Elsevier B.V. All rights reserved.

Structural Reliability and Monte Carlo Simulation.

ERIC Educational Resources Information Center

Laumakis, P. J.; Harlow, G.

2002-01-01

Analyzes a simple boom structure and assesses its reliability using elementary engineering mechanics. Demonstrates the power and utility of Monte-Carlo simulation by showing that such a simulation can be implemented more readily with results that compare favorably to the theoretical calculations. (Author/MM)

Design and implementation of a simple nuclear power plant simulator

NASA Astrophysics Data System (ADS)

Miller, William H.

1983-02-01

A simple PWR nuclear power plant simulator has been designed and implemented on a minicomputer system. The system is intended for students use in understanding the power operation of a nuclear power plant. A PDP-11 minicomputer calculates reactor parameters in real time, uses a graphics terminal to display the results and a keyboard and joystick for control functions. Plant parameters calculated by the model include the core reactivity (based upon control rod positions, soluble boron concentration and reactivity feedback effects), the total core power, the axial core power distribution, the temperature and pressure in the primary and secondary coolant loops, etc.

Computational Simulation of Composite Structural Fatigue

NASA Technical Reports Server (NTRS)

Minnetyan, Levon; Chamis, Christos C. (Technical Monitor)

2005-01-01

Progressive damage and fracture of composite structures subjected to monotonically increasing static, tension-tension cyclic, pressurization, and flexural cyclic loading are evaluated via computational simulation. Constituent material properties, stress and strain limits are scaled up to the structure level to evaluate the overall damage and fracture propagation for composites. Damage initiation, growth, accumulation, and propagation to fracture due to monotonically increasing static and cyclic loads are included in the simulations. Results show the number of cycles to failure at different temperatures and the damage progression sequence during different degradation stages. A procedure is outlined for use of computational simulation data in the assessment of damage tolerance, determination of sensitive parameters affecting fracture, and interpretation of results with insight for design decisions.

Computational Simulation of Composite Structural Fatigue

NASA Technical Reports Server (NTRS)

Minnetyan, Levon

2004-01-01

Progressive damage and fracture of composite structures subjected to monotonically increasing static, tension-tension cyclic, pressurization, and flexural cyclic loading are evaluated via computational simulation. Constituent material properties, stress and strain limits are scaled up to the structure level to evaluate the overall damage and fracture propagation for composites. Damage initiation, growth, accumulation, and propagation to fracture due to monotonically increasing static and cyclic loads are included in the simulations. Results show the number of cycles to failure at different temperatures and the damage progression sequence during different degradation stages. A procedure is outlined for use of computational simulation data in the assessment of damage tolerance, determination of sensitive parameters affecting fracture, and interpretation of results with insight for design decisions.

PREFACE: Open Problems in Nuclear Structure Theory: Introduction Open Problems in Nuclear Structure Theory: Introduction

NASA Astrophysics Data System (ADS)

Dobaczewski, Jacek

2010-06-01

Nuclear structure theory is a domain of physics faced at present with great challenges and opportunities. A larger and larger body of high-precision experimental data has been and continues to be accumulated. Experiments on very exotic short-lived isotopes are the backbone of activity at numerous large-scale facilities. Over the years, tremendous progress has been made in understanding the basic features of nuclei. However, the theoretical description of nuclear systems is still far from being complete and is often not very precise. Many questions, both basic and practical, remain unanswered. The goal of publishing this special focus issue of Journal of Physics G: Nuclear and Particle Physics on Open Problems in Nuclear Structure Theory (OPeNST) is to construct a fundamental inventory thereof, so that the tasks and available options become more clearly exposed and that this will help to stimulate a boost in theoretical activity, commensurate with the experimental progress. The requested format and scope of the articles on OPeNST was quite flexible. The journal simply offered the possibility to provide a forum for the material, which is very often discussed at conferences during the coffee breaks but does not normally have sufficient substance to form regular publications. Nonetheless, very often formulating a problem provides a major step towards its solution, and it may constitute a scientific achievement on its own. Prospective authors were therefore invited to find their own balance between the two extremes of very general problems on the one hand (for example, to solve exactly the many-body equations for a hundred particles) and very specific problems on the other hand (for example, those that one could put in one's own grant proposal). The authors were also asked not to cover results already obtained, nor to limit their presentations to giving a review of the subject, although some elements of those could be included to properly introduce the subject matter

Structuring Cooperative Nuclear RIsk Reduction Initiatives with China.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brandt, Larry; Reinhardt, Jason Christian; Hecker, Siegfried

The Stanford Center for International Security and Cooperation engaged several Chinese nuclear organizations in cooperative research that focused on responses to radiological and nuclear terrorism. The objective was to identify joint research initiatives to reduce the global dangers of such threats and to pursue initial technical collaborations in several high priority areas. Initiatives were identified in three primary research areas: 1) detection and interdiction of smuggled nuclear materials; 2) nuclear forensics; and 3) radiological (“dirty bomb”) threats and countermeasures. Initial work emphasized the application of systems and risk analysis tools, which proved effective in structuring the collaborations. The extensive engagementsmore » between national security nuclear experts in China and the U.S. during the research strengthened professional relationships between these important communities.« less

A Perspective on Coupled Multiscale Simulation and Validation in Nuclear Materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

M. P. Short; D. Gaston; C. R. Stanek

2014-01-01

The field of nuclear materials encompasses numerous opportunities to address and ultimately solve longstanding industrial problems by improving the fundamental understanding of materials through the integration of experiments with multiscale modeling and high-performance simulation. A particularly noteworthy example is an ongoing study of axial power distortions in a nuclear reactor induced by corrosion deposits, known as CRUD (Chalk River unidentified deposits). We describe how progress is being made toward achieving scientific advances and technological solutions on two fronts. Specifically, the study of thermal conductivity of CRUD phases has augmented missing data as well as revealed new mechanisms. Additionally, the developmentmore » of a multiscale simulation framework shows potential for the validation of a new capability to predict the power distribution of a reactor, in effect direct evidence of technological impact. The material- and system-level challenges identified in the study of CRUD are similar to other well-known vexing problems in nuclear materials, such as irradiation accelerated corrosion, stress corrosion cracking, and void swelling; they all involve connecting materials science fundamentals at the atomistic- and mesoscales to technology challenges at the macroscale.« less

EVALUATED NUCLEAR STRUCTURE DATA FILE AND RELATED PRODUCTS.

DOE Office of Scientific and Technical Information (OSTI.GOV)

TULI,J.K.

The Evaluated Nuclear Structure Data File (ENSDF) is a leading resource for the experimental nuclear data. It is maintained and distributed by the National Nuclear Data Center, Brookhaven National Laboratory. The file is mainly contributed to by an international network of evaluators under the auspice of the International Atomic Energy Agency. The ENSDF is updated, generally by mass number, i.e., evaluating together all isobars for a given mass number. If, however, experimental activity in an isobaric chain is limited to a particular nuclide then only that nuclide is updated. The evaluations are published in the journal Nuclear Data Sheets, Academicmore » Press, a division of Elsevier.« less

Orion Crew Module / Service Module Structural Weight and Center of Gravity Simulator and Vehicle Motion Simulator Hoist Structure for Orion Service Module Umbilical Testing

NASA Technical Reports Server (NTRS)

Ascoli, Peter A.; Haddock, Michael H.

2014-01-01

An Orion Crew Module Service Module Structural Weight and Center of Gravity Simulator and a Vehicle Motion Simulator Hoist Structure for Orion Service Module Umbilical Testing were designed during a summer 2014 internship in Kennedy Space Centers Structures and Mechanisms Design Branch. The simulator is a structure that supports ballast, which will be integrated into an existing Orion mock-up to simulate the mass properties of the Exploration Mission-1 flight vehicle in both fueled and unfueled states. The simulator mimics these configurations through the use of approximately 40,000 lbf of steel and water ballast, and a steel support structure. Draining four water tanks, which house the water ballast, transitions the simulator from the fueled to unfueled mass properties. The Ground Systems Development and Operations organization will utilize the simulator to verify and validate equipment used to maneuver and transport the Orion spacecraft in its fueled and unfueled configurations. The second design comprises a cantilevered tripod hoist structure that provides the capability to position a large Orion Service Module Umbilical in proximity to the Vehicle Motion Simulator. The Ground Systems Development and Operations organization will utilize the Vehicle Motion Simulator, with the hoist structure attached, to test the Orion Service Module Umbilical for proper operation prior to installation on the Mobile Launcher. Overall, these two designs provide NASA engineers viable concepts worthy of fabricating and placing into service to prepare for the launch of Orion in 2017.

Use of a Dual-Structure Constitutive Model for Predicting the Long-Term Behavior of an Expansive Clay Buffer in a Nuclear Waste Repository

DOE PAGES

Vilarrasa, Víctor; Rutqvist, Jonny; Blanco Martin, Laura; ...

2015-12-31

Expansive soils are suitable as backfill and buffer materials in engineered barrier systems to isolate heat-generating nuclear waste in deep geological formations. The canisters containing nuclear waste would be placed in tunnels excavated at a depth of several hundred meters. The expansive soil should provide enough swelling capacity to support the tunnel walls, thereby reducing the impact of the excavation-damaged zone on the long-term mechanical and flow-barrier performance. In addition to their swelling capacity, expansive soils are characterized by accumulating irreversible strain on suction cycles and by effects of microstructural swelling on water permeability that for backfill or buffer materialsmore » can significantly delay the time it takes to reach full saturation. In order to simulate these characteristics of expansive soils, a dual-structure constitutive model that includes two porosity levels is necessary. The authors present the formulation of a dual-structure model and describe its implementation into a coupled fluid flow and geomechanical numerical simulator. The authors use the Barcelona Basic Model (BBM), which is an elastoplastic constitutive model for unsaturated soils, to model the macrostructure, and it is assumed that the strains of the microstructure, which are volumetric and elastic, induce plastic strain to the macrostructure. The authors tested and demonstrated the capabilities of the implemented dual-structure model by modeling and reproducing observed behavior in two laboratory tests of expansive clay. As observed in the experiments, the simulations yielded nonreversible strain accumulation with suction cycles and a decreasing swelling capacity with increasing confining stress. Finally, the authors modeled, for the first time using a dual-structure model, the long-term (100,000 years) performance of a generic heat-generating nuclear waste repository with waste emplacement in horizontal tunnels backfilled with expansive clay and

Laser-heating and Radiance Spectrometry for the Study of Nuclear Materials in Conditions Simulating a Nuclear Power Plant Accident.

PubMed

Manara, Dario; Soldi, Luca; Mastromarino, Sara; Boboridis, Kostantinos; Robba, Davide; Vlahovic, Luka; Konings, Rudy

2017-12-14

Major and severe accidents have occurred three times in nuclear power plants (NPPs), at Three Mile Island (USA, 1979), Chernobyl (former USSR, 1986) and Fukushima (Japan, 2011). Research on the causes, dynamics, and consequences of these mishaps has been performed in a few laboratories worldwide in the last three decades. Common goals of such research activities are: the prevention of these kinds of accidents, both in existing and potential new nuclear power plants; the minimization of their eventual consequences; and ultimately, a full understanding of the real risks connected with NPPs. At the European Commission Joint Research Centre's Institute for Transuranium Elements, a laser-heating and fast radiance spectro-pyrometry facility is used for the laboratory simulation, on a small scale, of NPP core meltdown, the most common type of severe accident (SA) that can occur in a nuclear reactor as a consequence of a failure of the cooling system. This simulation tool permits fast and effective high-temperature measurements on real nuclear materials, such as plutonium and minor actinide-containing fission fuel samples. In this respect, and in its capability to produce large amount of data concerning materials under extreme conditions, the current experimental approach is certainly unique. For current and future concepts of NPP, example results are presented on the melting behavior of some different types of nuclear fuels: uranium-plutonium oxides, carbides, and nitrides. Results on the high-temperature interaction of oxide fuels with containment materials are also briefly shown.

Laser-heating and Radiance Spectrometry for the Study of Nuclear Materials in Conditions Simulating a Nuclear Power Plant Accident

PubMed Central

Manara, Dario; Soldi, Luca; Mastromarino, Sara; Boboridis, Kostantinos; Robba, Davide; Vlahovic, Luka; Konings, Rudy

2017-01-01

Major and severe accidents have occurred three times in nuclear power plants (NPPs), at Three Mile Island (USA, 1979), Chernobyl (former USSR, 1986) and Fukushima (Japan, 2011). Research on the causes, dynamics, and consequences of these mishaps has been performed in a few laboratories worldwide in the last three decades. Common goals of such research activities are: the prevention of these kinds of accidents, both in existing and potential new nuclear power plants; the minimization of their eventual consequences; and ultimately, a full understanding of the real risks connected with NPPs. At the European Commission Joint Research Centre's Institute for Transuranium Elements, a laser-heating and fast radiance spectro-pyrometry facility is used for the laboratory simulation, on a small scale, of NPP core meltdown, the most common type of severe accident (SA) that can occur in a nuclear reactor as a consequence of a failure of the cooling system. This simulation tool permits fast and effective high-temperature measurements on real nuclear materials, such as plutonium and minor actinide-containing fission fuel samples. In this respect, and in its capability to produce large amount of data concerning materials under extreme conditions, the current experimental approach is certainly unique. For current and future concepts of NPP, example results are presented on the melting behavior of some different types of nuclear fuels: uranium-plutonium oxides, carbides, and nitrides. Results on the high-temperature interaction of oxide fuels with containment materials are also briefly shown. PMID:29286382

On the use of atomistic simulations to aid bulk metallic glasses structural elucidation with solid-state NMR.

PubMed

Ferreira, Ary R; Rino, José P

2017-08-24

Solid-state nuclear magnetic resonance (ssNMR) experimental 27 Al metallic shifts reported in the literature for bulk metallic glasses (BMGs) were revisited in the light of state-of-the-art atomistic simulations. In a consistent way, the Gauge-Including Projector Augmented-Wave (GIPAW) method was applied in conjunction with classical molecular dynamics (CMD). A series of Zr-Cu-Al alloys with low Al concentrations were selected as case study systems, for which realistic CMD derived structural models were used for a short- and medium-range order mining. That initial procedure allowed the detection of trends describing changes on the microstructure of the material upon Al alloying, which in turn were used to guide GIPAW calculations with a set of abstract systems in the context of ssNMR. With essential precision and accuracy, the ab initio simulations also yielded valuable trends from the electronic structure point of view, which enabled an overview of the bonding nature of Al-centered clusters as well as its influence on the experimental ssNMR outcomes. The approach described in this work might promote the use of ssNMR spectroscopy in research on glassy metals. Moreover, the results presented demonstrate the possibility to expand the applications of this technique, with deeper insight into nuclear interactions and less speculative assignments.

"Parking-garage" structures in nuclear astrophysics and cellular biophysics

NASA Astrophysics Data System (ADS)

Berry, D. K.; Caplan, M. E.; Horowitz, C. J.; Huber, Greg; Schneider, A. S.

2016-11-01

A striking shape was recently observed for the endoplasmic reticulum, a cellular organelle consisting of stacked sheets connected by helical ramps [Terasaki et al., Cell 154, 285 (2013), 10.1016/j.cell.2013.06.031]. This shape is interesting both for its biological function, to synthesize proteins using an increased surface area for ribosome factories, and its geometric properties that may be insensitive to details of the microscopic interactions. In the present work, we find very similar shapes in our molecular dynamics simulations of the nuclear pasta phases of dense nuclear matter that are expected deep in the crust of neutron stars. There are dramatic differences between nuclear pasta and terrestrial cell biology. Nuclear pasta is 14 orders of magnitude denser than the aqueous environs of the cell nucleus and involves strong interactions between protons and neutrons, while cellular-scale biology is dominated by the entropy of water and complex assemblies of biomolecules. Nonetheless, the very similar geometry suggests both systems may have similar coarse-grained dynamics and that the shapes are indeed determined by geometrical considerations, independent of microscopic details. Many of our simulations self-assemble into flat sheets connected by helical ramps. These ramps may impact the thermal and electrical conductivities, viscosity, shear modulus, and breaking strain of neutron star crust. The interaction we use, with Coulomb frustration, may provide a simple model system that reproduces many biologically important shapes.

Structural Insights into the Calcium-Mediated Allosteric Transition in the C-Terminal Domain of Calmodulin from Nuclear Magnetic Resonance Measurements.

PubMed

Kukic, Predrag; Lundström, Patrik; Camilloni, Carlo; Evenäs, Johan; Akke, Mikael; Vendruscolo, Michele

2016-01-12

Calmodulin is a two-domain signaling protein that becomes activated upon binding cooperatively two pairs of calcium ions, leading to large-scale conformational changes that expose its binding site. Despite significant advances in understanding the structural biology of calmodulin functions, the mechanistic details of the conformational transition between closed and open states have remained unclear. To investigate this transition, we used a combination of molecular dynamics simulations and nuclear magnetic resonance (NMR) experiments on the Ca(2+)-saturated E140Q C-terminal domain variant. Using chemical shift restraints in replica-averaged metadynamics simulations, we obtained a high-resolution structural ensemble consisting of two conformational states and validated such an ensemble against three independent experimental data sets, namely, interproton nuclear Overhauser enhancements, (15)N order parameters, and chemical shift differences between the exchanging states. Through a detailed analysis of this structural ensemble and of the corresponding statistical weights, we characterized a calcium-mediated conformational transition whereby the coordination of Ca(2+) by just one oxygen of the bidentate ligand E140 triggers a concerted movement of the two EF-hands that exposes the target binding site. This analysis provides atomistic insights into a possible Ca(2+)-mediated activation mechanism of calmodulin that cannot be achieved from static structures alone or from ensemble NMR measurements of the transition between conformations.

Three Dimensional Simulation of the Baneberry Nuclear Event

NASA Astrophysics Data System (ADS)

Lomov, Ilya N.; Antoun, Tarabay H.; Wagoner, Jeff; Rambo, John T.

2004-07-01

Baneberry, a 10-kiloton nuclear event, was detonated at a depth of 278 m at the Nevada Test Site on December 18, 1970. Shortly after detonation, radioactive gases emanating from the cavity were released into the atmosphere through a shock-induced fissure near surface ground zero. Extensive geophysical investigations, coupled with a series of 1D and 2D computational studies were used to reconstruct the sequence of events that led to the catastrophic failure. However, the geological profile of the Baneberry site is complex and inherently three-dimensional, which meant that some geological features had to be simplified or ignored in the 2D simulations. This left open the possibility that features unaccounted for in the 2D simulations could have had an important influence on the eventual containment failure of the Baneberry event. This paper presents results from a high-fidelity 3D Baneberry simulation based on the most accurate geologic and geophysical data available. The results are compared with available data, and contrasted against the results of the previous 2D computational studies.

Crowding Effects on the Formation and Maintenance of Nuclear Bodies: Insights from Molecular-Dynamics Simulations of Simple Spherical Model Particles

PubMed Central

Cho, Eun Jin; Kim, Jun Soo

2012-01-01

The physics of structure formation and maintenance of nuclear bodies (NBs), such as nucleoli, Cajal bodies, promyelocytic leukemia bodies, and speckles, in a crowded nuclear environment remains largely unknown. We investigate the role of macromolecular crowding in the formation and maintenance of NBs using computer simulations of a simple spherical model, called Lennard-Jones (LJ) particles. LJ particles form a one-phase, dilute fluid when the intermolecular interaction is weaker than a critical value, above which they phase separate and form a condensed domain. We find that when volume-exclusive crowders exist in significant concentrations, domain formation is induced even for weaker intermolecular interactions, and the effect is more pronounced with increasing crowder concentration. Simulation results show that a previous experimental finding that promyelocytic leukemia bodies disappear in the less-crowded condition and reassemble in the normal crowded condition can be interpreted as a consequence of the increased intermolecular interactions between NB proteins due to crowding. Based on further analysis of the simulation results, we discuss the acceleration of macromolecular associations that occur within NBs, and the delay of diffusive transport of macromolecules within and out of NBs when the crowder concentration increases. This study suggests that in a polydisperse nuclear environment that is enriched with a variety of macromolecules, macromolecular crowding not only plays an important role in the formation and maintenance of NBs, but also may perform some regulatory functions in response to alterations in the crowding conditions. PMID:22947858

Nuclear matrix and structural and functional compartmentalization of the eucaryotic cell nucleus.

PubMed

Razin, S V; Borunova, V V; Iarovaia, O V; Vassetzky, Y S

2014-07-01

Becoming popular at the end of the 20th century, the concept of the nuclear matrix implies the existence of a nuclear skeleton that organizes functional elements in the cell nucleus. This review presents a critical analysis of the results obtained in the study of nuclear matrix in the light of current views on the organization of the cell nucleus. Numerous studies of nuclear matrix have failed to provide evidence of the existence of such a structure. Moreover, the existence of a filamentous structure that supports the nuclear compartmentalization appears to be unnecessary, since this function is performed by the folded genome itself.

Simulating the component counts of combinatorial structures.

PubMed

Arratia, Richard; Barbour, A D; Ewens, W J; Tavaré, Simon

2018-02-09

This article describes and compares methods for simulating the component counts of random logarithmic combinatorial structures such as permutations and mappings. We exploit the Feller coupling for simulating permutations to provide a very fast method for simulating logarithmic assemblies more generally. For logarithmic multisets and selections, this approach is replaced by an acceptance/rejection method based on a particular conditioning relationship that represents the distribution of the combinatorial structure as that of independent random variables conditioned on a weighted sum. We show how to improve its acceptance rate. We illustrate the method by estimating the probability that a random mapping has no repeated component sizes, and establish the asymptotic distribution of the difference between the number of components and the number of distinct component sizes for a very general class of logarithmic structures. Copyright © 2018. Published by Elsevier Inc.

Maria Goeppert Mayer, the Nuclear Shell Structure, and Magic Numbers

Science.gov Websites

dropdown arrow Site Map A-Z Index Menu Synopsis Maria Goeppert-Mayer, the Nuclear Shell Model, and Magic explanation of how neutrons and protons within atomic nuclei are structured. Called the "nuclear shell American husband, chemical physicist Joseph Mayer. At Argonne, Goeppert-Mayer learned most of her nuclear

Initial Operation of the Nuclear Thermal Rocket Element Environmental Simulator

NASA Technical Reports Server (NTRS)

Emrich, William J., Jr.; Pearson, J. Boise; Schoenfeld, Michael P.

2015-01-01

The Nuclear Thermal Rocket Element Environmental Simulator (NTREES) facility is designed to perform realistic non-nuclear testing of nuclear thermal rocket (NTR) fuel elements and fuel materials. Although the NTREES facility cannot mimic the neutron and gamma environment of an operating NTR, it can simulate the thermal hydraulic environment within an NTR fuel element to provide critical information on material performance and compatibility. The NTREES facility has recently been upgraded such that the power capabilities of the facility have been increased significantly. At its present 1.2 MW power level, more prototypical fuel element temperatures nay now be reached. The new 1.2 MW induction heater consists of three physical units consisting of a transformer, rectifier, and inverter. This multiunit arrangement facilitated increasing the flexibility of the induction heater by more easily allowing variable frequency operation. Frequency ranges between 20 and 60 kHz can accommodated in the new induction heater allowing more representative power distributions to be generated within the test elements. The water cooling system was also upgraded to so as to be capable of removing 100% of the heat generated during testing In this new higher power configuration, NTREES will be capable of testing fuel elements and fuel materials at near-prototypic power densities. As checkout testing progressed and as higher power levels were achieved, several design deficiencies were discovered and fixed. Most of these design deficiencies were related to stray RF energy causing various components to encounter unexpected heating. Copper shielding around these components largely eliminated these problems. Other problems encountered involved unexpected movement in the coil due to electromagnetic forces and electrical arcing between the coil and a dummy test article. The coil movement and arcing which were encountered during the checkout testing effectively destroyed the induction coil in use at

Multi-pass Monte Carlo simulation method in nuclear transmutations.

PubMed

Mateescu, Liviu; Kadambi, N Prasad; Ravindra, Nuggehalli M

2016-12-01

Monte Carlo methods, in their direct brute simulation incarnation, bring realistic results if the involved probabilities, be they geometrical or otherwise, remain constant for the duration of the simulation. However, there are physical setups where the evolution of the simulation represents a modification of the simulated system itself. Chief among such evolving simulated systems are the activation/transmutation setups. That is, the simulation starts with a given set of probabilities, which are determined by the geometry of the system, the components and by the microscopic interaction cross-sections. However, the relative weight of the components of the system changes along with the steps of the simulation. A natural measure would be adjusting probabilities after every step of the simulation. On the other hand, the physical system has typically a number of components of the order of Avogadro's number, usually 10 25 or 10 26 members. A simulation step changes the characteristics for just a few of these members; a probability will therefore shift by a quantity of 1/10 25 . Such a change cannot be accounted for within a simulation, because then the simulation should have then a number of at least 10 28 steps in order to have some significance. This is not feasible, of course. For our computing devices, a simulation of one million steps is comfortable, but a further order of magnitude becomes too big a stretch for the computing resources. We propose here a method of dealing with the changing probabilities, leading to the increasing of the precision. This method is intended as a fast approximating approach, and also as a simple introduction (for the benefit of students) in the very branched subject of Monte Carlo simulations vis-à-vis nuclear reactors. Copyright © 2016 Elsevier Ltd. All rights reserved.

Structural considerations for underground nuclear power plants

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sarne, Y.

The advantages and disadvantages of underground nuclear power plants are briefly reviewed. The impact of underground contruction on plant layout and structural design are discussed. Schedules and costs for construction are compared with those for conventional plants.

Variational nonadiabatic dynamics in the moving crude adiabatic representation: Further merging of nuclear dynamics and electronic structure

NASA Astrophysics Data System (ADS)

Joubert-Doriol, Loïc; Izmaylov, Artur F.

2018-03-01

A new methodology of simulating nonadiabatic dynamics using frozen-width Gaussian wavepackets within the moving crude adiabatic representation with the on-the-fly evaluation of electronic structure is presented. The main feature of the new approach is the elimination of any global or local model representation of electronic potential energy surfaces; instead, the electron-nuclear interaction is treated explicitly using the Gaussian integration. As a result, the new scheme does not introduce any uncontrolled approximations. The employed variational principle ensures the energy conservation and leaves the number of electronic and nuclear basis functions as the only parameter determining the accuracy. To assess performance of the approach, a model with two electronic and two nuclear spacial degrees of freedom containing conical intersections between potential energy surfaces has been considered. Dynamical features associated with nonadiabatic transitions and nontrivial geometric (or Berry) phases were successfully reproduced within a limited basis expansion.

Track structure based modelling of light ion radiation effects on nuclear and mitochondrial DNA

NASA Astrophysics Data System (ADS)

Schmitt, Elke; Ottolenghi, Andrea; Dingfelder, Michael; Friedland, Werner; Kundrat, Pavel; Baiocco, Giorgio

2016-07-01

Space radiation risk assessment is of great importance for manned spaceflights in order to estimate risks and to develop counter-measures to reduce them. Biophysical simulations with PARTRAC can help greatly to improve the understanding of initial biological response to ionizing radiation. Results from modelling radiation quality dependent DNA damage and repair mechanisms up to chromosomal aberrations (e.g. dicentrics) can be used to predict radiation effects depending on the kind of mixed radiation field exposure. Especially dicentric yields can serve as a biomarker for an increased risk due to radiation and hence as an indicator for the effectiveness of the used shielding. PARTRAC [1] is a multi-scale biophysical research MC code for track structure based initial DNA damage and damage response modelling. It integrates physics, radiochemistry, detailed nuclear DNA structure and molecular biology of DNA repair by NHEJ-pathway to assess radiation effects on cellular level [2]. Ongoing experiments with quasi-homogeneously distributed compared to sub-micrometre focused bunches of protons, lithium and carbon ions allow a separation of effects due to DNA damage complexity on nanometre scale from damage clustering on (sub-) micrometre scale [3, 4]. These data provide an unprecedented benchmark for the DNA damage response model in PARTRAC and help understand the mechanisms leading to cell killing and chromosomal aberrations (e.g. dicentrics) induction. A large part of space radiation is due to a mixed ion field of high energy protons and few heavier ions that can be only partly absorbed by the shielding. Radiation damage induced by low-energy ions significantly contributes to the high relative biological efficiency (RBE) of ion beams around Bragg peak regions. For slow light ions the physical cross section data basis in PARTRAC has been extended to investigate radiation quality effects in the Bragg peak region [5]. The resulting range and LET values agree with ICRU data

Design of Accelerator Online Simulator Server Using Structured Data

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shen, Guobao; /Brookhaven; Chu, Chungming

2012-07-06

Model based control plays an important role for a modern accelerator during beam commissioning, beam study, and even daily operation. With a realistic model, beam behaviour can be predicted and therefore effectively controlled. The approach used by most current high level application environments is to use a built-in simulation engine and feed a realistic model into that simulation engine. Instead of this traditional monolithic structure, a new approach using a client-server architecture is under development. An on-line simulator server is accessed via network accessible structured data. With this approach, a user can easily access multiple simulation codes. This paper describesmore » the design, implementation, and current status of PVData, which defines the structured data, and PVAccess, which provides network access to the structured data.« less

Nuclear cartography: patterns in binding energies and subatomic structure

NASA Astrophysics Data System (ADS)

Simpson, E. C.; Shelley, M.

2017-11-01

Nuclear masses and binding energies are some of the first nuclear properties met in high school physics, and can be used to introduce radioactive decays, fusion, and fission. With relatively little extension, they can also illustrate fundamental concepts in nuclear physics, such as shell structure and pairing, and to discuss how the elements around us were formed in stars. One way of visualising these nuclear properties is through the nuclide chart, which maps all nuclides as a function of their proton and neutron numbers. Here we use the nuclide chart to illustrate various aspects of nuclear physics, and present 3D visualisations of it produced as part of the binding blocks project.

Nuclear structure and decay data evaluation in Europe

NASA Astrophysics Data System (ADS)

Negret, Alexandru; Balabanski, Dimiter; Dimitriou, Paraskevi; Elekes, Zoltan; Mertzimekis, Theo J.; Pascu, Sorin; Timar, Janos

2017-09-01

Nuclear Structure and Decay Data (NSDD) activities in Europe include mass-chain and individual nuclei evaluations as well as horizontal evaluations and compilations, data dissemination and educational activities. As such they are essential for a large range of applications from energy, environmental, and medical to basic research in nuclear structure and reactions, all of which are intensively pursued in Europe. Although the NSDD evaluation groups in Europe form part of the international network of NSDD evaluators, which is coordinated by the International Atomic Energy Agency, they are faced with some very distinct challenges. We shortly present the NSDD Data Centre at IFIN-HH, Bucharest and discuss possible actions to improve the situation for the entire European NSDD evaluation effort.

Nuclear reactor fuel containment safety structure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rosewell, M.P.

A nuclear reactor fuel containment safety structure is disclosed and is shown to include an atomic reactor fuel shield with a fuel containment chamber and exhaust passage means, and a deactivating containment base attached beneath the fuel reactor shield and having exhaust passages, manifold, and fluxing and control material and vessels. 1 claim, 8 figures.

Nuclear structure studies with gamma-ray beams

DOE PAGES

Tonchev, Anton; Bhatia, Chitra; Kelley, John; ...

2015-05-28

In stable and weakly bound neutron-rich nuclei, a resonance-like concentration of dipole states has been observed for excitation energies below the neutron-separation energy. This clustering of strong dipole states has been named the Pygmy Dipole Resonance (PDR) in contrast to the Giant Dipole Resonance (GDR) that dominates the E1 response. Understanding the PDR is presently of great interest in nuclear structure and nuclear astrophysics. High-sensitivity studies of E1 and M1 transitions in closed-shell nuclei using monoenergetic and 100% linearly-polarized photon beams are presented.

Nuclear Structure Studies with Gamma-Ray Beams

NASA Astrophysics Data System (ADS)

Tonchev, Anton; Bhatia, Chitra; Kelley, John; Raut, Rajarshi; Rusev, Gencho; Tornow, Werner; Tsoneva, Nadia

2015-05-01

In stable and weakly bound neutron-rich nuclei, a resonance-like concentration of dipole states has been observed for excitation energies below the neutron-separation energy. This clustering of strong dipole states has been named the Pygmy Dipole Resonance (PDR) in contrast to the Giant Dipole Resonance (GDR) that dominates the E1 response. Understanding the PDR is presently of great interest in nuclear structure and nuclear astrophysics. High-sensitivity studies of E1 and M1 transitions in closed-shell nuclei using monoenergetic and 100% linearly-polarized photon beams are presented.

Presentation of Fukushima Analyses to U.S. Nuclear Power Plant Simulator Operators and Vendors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Osborn, Douglas; Kalinich, Donald A.; Cardoni, Jeffrey N

This document provides Sandia National Laboratories’ meeting notes and presentations at the Society for Modeling and Simulation Power Plant Simulator conference in Jacksonville, FL. The conference was held January 26-28, 2015, and SNL was invited by the U.S. nuclear industry to present Fukushima modeling insights and lessons learned.

Elements of Regolith Simulant's Cost Structure

NASA Technical Reports Server (NTRS)

Rickman, Douglas L.

2009-01-01

The cost of lunar regolith simulants is much higher than many users anticipate. After all, it is nothing more than broken rock. This class will discuss the elements which make up the cost structure for simulants. It will also consider which elements can be avoided under certain circumstances and which elements might be altered by the application of additional research and development.

Numerical simulation of deformation and fracture of space protective shell structures from concrete and fiber concrete under pulse loading

NASA Astrophysics Data System (ADS)

Radchenko, P. A.; Batuev, S. P.; Radchenko, A. V.; Plevkov, V. S.

2015-11-01

This paper presents results of numerical simulation of interaction between aircraft Boeing 747-400 and protective shell of nuclear power plant. The shell is presented as complex multilayered cellular structure comprising layers of concrete and fiber concrete bonded with steel trusses. Numerical simulation was held three-dimensionally using the author's algorithm and software taking into account algorithms for building grids of complex geometric objects and parallel computations. The dynamics of stress-strain state and fracture of structure were studied. Destruction is described using two-stage model that allows taking into account anisotropy of elastic and strength properties of concrete and fiber concrete. It is shown that wave processes initiate destruction of shell cellular structure—cells start to destruct in unloading wave, originating after output of compression wave to the free surfaces of cells.

Inspection of Nuclear Power Plant Containment Structures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Graves, H.L.; Naus, D.J.; Norris, W.E.

1998-12-01

Safety-related nuclear power plant (NPP) structures are designed to withstand loadings from a number of low-probability external and interval events, such as earthquakes, tornadoes, and loss-of-coolant accidents. Loadings incurred during normal plant operation therefore generally are not significant enough to cause appreciable degradation. However, these structures are susceptible to aging by various processes depending on the operating environment and service conditions. The effects of these processes may accumulate within these structures over time to cause failure under design conditions, or lead to costly repair. In the late 1980s and early 1990s several occurrences of degradation of NPP structures were discoveredmore » at various facilities (e.g., corrosion of pressure boundary components, freeze- thaw damage of concrete, and larger than anticipated loss of prestressing force). Despite these degradation occurrences and a trend for an increasing rate of occurrence, in-service inspection of the safety-related structures continued to be performed in a somewhat cursory manner. Starting in 1991, the U.S. Nuclear Regulatory Commission (USNRC) published the first of several new requirements to help ensure that adequate in-service inspection of these structures is performed. Current regulatory in-service inspection requirements are reviewed and a summary of degradation experience presented. Nondestructive examination techniques commonly used to inspect the NPP steel and concrete structures to identify and quantify the amount of damage present are reviewed. Finally, areas where nondestructive evaluation techniques require development (i.e., inaccessible portions of the containment pressure boundary, and thick heavily reinforced concrete sections are discussed.« less

Flight test techniques for validating simulated nuclear electromagnetic pulse aircraft responses

NASA Technical Reports Server (NTRS)

Winebarger, R. M.; Neely, W. R., Jr.

1984-01-01

An attempt has been made to determine the effects of nuclear EM pulses (NEMPs) on aircraft systems, using a highly instrumented NASA F-106B to document the simulated NEMP environment at the Kirtland Air Force Base's Vertically Polarized Dipole test facility. Several test positions were selected so that aircraft orientation relative to the test facility would be the same in flight as when on the stationary dielectric stand, in order to validate the dielectric stand's use in flight configuration simulations. Attention is given to the flight test portions of the documentation program.

Fluid-structure interaction simulations of deformable structures with non-linear thin shell elements

NASA Astrophysics Data System (ADS)

Asgharzadeh, Hafez; Hedayat, Mohammadali; Borazjani, Iman; Scientific Computing; Biofluids Laboratory Team

2017-11-01

Large deformation of structures in a fluid is simulated using a strongly coupled partitioned fluid-structure interaction (FSI) approach which is stabilized with under-relaxation and the Aitken acceleration technique. The fluid is simulated using a recently developed implicit Newton-Krylov method with a novel analytical Jacobian. Structures are simulated using a triangular thin-shell finite element formulation, which considers only translational degrees of freedom. The thin-shell method is developed on the top of a previously implemented membrane finite element formulation. A sharp interface immersed boundary method is used to handle structures in the fluid domain. The developed FSI framework is validated against two three-dimensional experiments: (1) a flexible aquatic vegetation in the fluid and (2) a heaving flexible panel in fluid. Furthermore, the developed FSI framework is used to simulate tissue heart valves, which involve large deformations and non-linear material properties. This work was supported by American Heart Association (AHA) Grant 13SDG17220022 and the Center of Computational Research (CCR) of University at Buffalo.

Aerosol simulation including chemical and nuclear reactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Marwil, E.S.; Lemmon, E.C.

1985-01-01

The numerical simulation of aerosol transport, including the effects of chemical and nuclear reactions presents a challenging dynamic accounting problem. Particles of different sizes agglomerate and settle out due to various mechanisms, such as diffusion, diffusiophoresis, thermophoresis, gravitational settling, turbulent acceleration, and centrifugal acceleration. Particles also change size, due to the condensation and evaporation of materials on the particle. Heterogeneous chemical reactions occur at the interface between a particle and the suspending medium, or a surface and the gas in the aerosol. Homogeneous chemical reactions occur within the aersol suspending medium, within a particle, and on a surface. These reactionsmore » may include a phase change. Nuclear reactions occur in all locations. These spontaneous transmutations from one element form to another occur at greatly varying rates and may result in phase or chemical changes which complicate the accounting process. This paper presents an approach for inclusion of these effects on the transport of aerosols. The accounting system is very complex and results in a large set of stiff ordinary differential equations (ODEs). The techniques for numerical solution of these ODEs require special attention to achieve their solution in an efficient and affordable manner. 4 refs.« less

Simulating the formation of cosmic structure.

PubMed

Frenk, C S

2002-06-15

A timely combination of new theoretical ideas and observational discoveries has brought about significant advances in our understanding of cosmic evolution. Computer simulations have played a key role in these developments by providing the means to interpret astronomical data in the context of physical and cosmological theory. In the current paradigm, our Universe has a flat geometry, is undergoing accelerated expansion and is gravitationally dominated by elementary particles that make up cold dark matter. Within this framework, it is possible to simulate in a computer the emergence of galaxies and other structures from small quantum fluctuations imprinted during an epoch of inflationary expansion shortly after the Big Bang. The simulations must take into account the evolution of the dark matter as well as the gaseous processes involved in the formation of stars and other visible components. Although many unresolved questions remain, a coherent picture for the formation of cosmic structure is now beginning to emerge.

Hierarchical Simulation of Hot Composite Structures

NASA Technical Reports Server (NTRS)

Chamis, C. C.; Murthy, P. L. N.; Singhal, S. N.

1993-01-01

Computational procedures are described to simulate the thermal and mechanical behavior of high temperature metal matrix composites (HT-MMC) in the following three broad areas: (1) Behavior of HT-MMC's from micromechanics to laminate via Metal Matrix Composite Analyzer (METCAN), (2) tailoring of HT-MMC behavior for optimum specific performance via Metal Matrix Laminate Tailoring (MMLT), and (3) HT-MMC structural response for hot structural components via High Temperature Composite Analyzer (HITCAN). Representative results from each area are presented to illustrate the effectiveness of computational simulation procedures. The sample case results show that METCAN can be used to simulate material behavior such as strength, stress-strain response, and cyclic life in HTMMC's; MMLT can be used to tailor the fabrication process for optimum performance such as that for in-service load carrying capacity of HT-MMC's; and HITCAN can be used to evaluate static fracture and fatigue life of hot pressurized metal matrix composite rings.

Digital system for structural dynamics simulation

NASA Technical Reports Server (NTRS)

Krauter, A. I.; Lagace, L. J.; Wojnar, M. K.; Glor, C.

1982-01-01

State-of-the-art digital hardware and software for the simulation of complex structural dynamic interactions, such as those which occur in rotating structures (engine systems). System were incorporated in a designed to use an array of processors in which the computation for each physical subelement or functional subsystem would be assigned to a single specific processor in the simulator. These node processors are microprogrammed bit-slice microcomputers which function autonomously and can communicate with each other and a central control minicomputer over parallel digital lines. Inter-processor nearest neighbor communications busses pass the constants which represent physical constraints and boundary conditions. The node processors are connected to the six nearest neighbor node processors to simulate the actual physical interface of real substructures. Computer generated finite element mesh and force models can be developed with the aid of the central control minicomputer. The control computer also oversees the animation of a graphics display system, disk-based mass storage along with the individual processing elements.

Structural basis for the regulation of nuclear import of Epstein-Barr virus nuclear antigen 1 (EBNA1) by phosphorylation of the nuclear localization signal

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nakada, Ryohei; Hirano, Hidemi; Structural Biology Research Center, Graduate School of Science, Nagoya University

Epstein-Barr virus (EBV) nuclear antigen 1 (EBNA1) is expressed in every EBV-positive tumor and is essential for the maintenance, replication, and transcription of the EBV genome in the nucleus of host cells. EBNA1 is a serine phosphoprotein, and it has been shown that phosphorylation of S385 in the nuclear localization signal (NLS) of EBNA1 increases the binding affinity to the nuclear import adaptor importin-α1 as well as importin-α5, and stimulates nuclear import of EBNA1. To gain insights into how phosphorylation of the EBNA1 NLS regulates nuclear import, we have determined the crystal structures of two peptide complexes of importin-α1: onemore » with S385-phosphorylated EBNA1 NLS peptide, determined at 2.0 Å resolution, and one with non-phosphorylated EBNA1 NLS peptide, determined at 2.2 Å resolution. The structures show that EBNA1 NLS binds to the major and minor NLS-binding sites of importin-α1, and indicate that the binding affinity of the EBNA1 NLS to the minor NLS-binding site could be enhanced by phosphorylation of S385 through electrostatic interaction between the phosphate group of phospho-S385 and K392 of importin-α1 (corresponding to R395 of importin-α5) on armadillo repeat 8. - Highlights: • Nuclear import of EBNA1 can be regulated by phosphorylation of NLS. • Crystal structures of importin-α1 bound to the NLS peptides of EBNA1 are solved. • Structures provide insights into how phosphorylation can regulate nuclear import.« less

Nuclear Thermal Rocket Element Environmental Simulator (NTREES) Upgrade Activities

NASA Technical Reports Server (NTRS)

Emrich, William

2013-01-01

A key technology element in Nuclear Thermal Propulsion is the development of fuel materials and components which can withstand extremely high temperatures while being exposed to flowing hydrogen. NTREES provides a cost effective method for rapidly screening of candidate fuel components with regard to their viability for use in NTR systems. The NTREES is designed to mimic the conditions (minus the radiation) to which nuclear rocket fuel elements and other components would be subjected to during reactor operation. The NTREES consists of a water cooled ASME code stamped pressure vessel and its associated control hardware and instrumentation coupled with inductive heaters to simulate the heat provided by the fission process. The NTREES has been designed to safely allow hydrogen gas to be injected into internal flow passages of an inductively heated test article mounted in the chamber.

Science based integrated approach to advanced nuclear fuel development - integrated multi-scale multi-physics hierarchical modeling and simulation framework Part III: cladding

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tome, Carlos N; Caro, J A; Lebensohn, R A

2010-01-01

Advancing the performance of Light Water Reactors, Advanced Nuclear Fuel Cycles, and Advanced Reactors, such as the Next Generation Nuclear Power Plants, requires enhancing our fundamental understanding of fuel and materials behavior under irradiation. The capability to accurately model the nuclear fuel systems to develop predictive tools is critical. Not only are fabrication and performance models needed to understand specific aspects of the nuclear fuel, fully coupled fuel simulation codes are required to achieve licensing of specific nuclear fuel designs for operation. The backbone of these codes, models, and simulations is a fundamental understanding and predictive capability for simulating themore » phase and microstructural behavior of the nuclear fuel system materials and matrices. In this paper we review the current status of the advanced modeling and simulation of nuclear reactor cladding, with emphasis on what is available and what is to be developed in each scale of the project, how we propose to pass information from one scale to the next, and what experimental information is required for benchmarking and advancing the modeling at each scale level.« less

Predictive simulation of guide-wave structural health monitoring

NASA Astrophysics Data System (ADS)

Giurgiutiu, Victor

2017-04-01

This paper presents an overview of recent developments on predictive simulation of guided wave structural health monitoring (SHM) with piezoelectric wafer active sensor (PWAS) transducers. The predictive simulation methodology is based on the hybrid global local (HGL) concept which allows fast analytical simulation in the undamaged global field and finite element method (FEM) simulation in the local field around and including the damage. The paper reviews the main results obtained in this area by researchers of the Laboratory for Active Materials and Smart Structures (LAMSS) at the University of South Carolina, USA. After thematic introduction and research motivation, the paper covers four main topics: (i) presentation of the HGL analysis; (ii) analytical simulation in 1D and 2D; (iii) scatter field generation; (iv) HGL examples. The paper ends with summary, discussion, and suggestions for future work.

Tungsten - Yttrium Based Nuclear Structural Materials

NASA Astrophysics Data System (ADS)

Ramana, Chintalapalle; Chessa, Jack; Martinenz, Gustavo

2013-04-01

The challenging problem currently facing the nuclear science community in this 21st century is design and development of novel structural materials, which will have an impact on the next-generation nuclear reactors. The materials available at present include reduced activation ferritic/martensitic steels, dispersion strengthened reduced activation ferritic steels, and vanadium- or tungsten-based alloys. These materials exhibit one or more specific problems, which are either intrinsic or caused by reactors. This work is focussed towards tungsten-yttrium (W-Y) based alloys and oxide ceramics, which can be utilized in nuclear applications. The goal is to derive a fundamental scientific understanding of W-Y-based materials. In collaboration with University of Califonia -- Davis, the project is designated to demonstrate the W-Y based alloys, ceramics and composites with enhanced physical, mechanical, thermo-chemical properties and higher radiation resistance. Efforts are focussed on understanding the microstructure, manipulating materials behavior under charged-particle and neutron irradiation, and create a knowledge database of defects, elemental diffusion/segregation, and defect trapping along grain boundaries and interfaces. Preliminary results will be discussed.

Evaluation of Recent Upgrades to the NESS (Nuclear Engine System Simulation) Code

NASA Technical Reports Server (NTRS)

Fittje, James E.; Schnitzler, Bruce G.

2008-01-01

The Nuclear Thermal Rocket (NTR) concept is being evaluated as a potential propulsion technology for exploratory expeditions to the moon, Mars, and beyond. The need for exceptional propulsion system performance in these missions has been documented in numerous studies, and was the primary focus of a considerable effort undertaken during the Rover/NERVA program from 1955 to 1973. The NASA Glenn Research Center is leveraging this past NTR investment in their vehicle concepts and mission analysis studies with the aid of the Nuclear Engine System Simulation (NESS) code. This paper presents the additional capabilities and upgrades made to this code in order to perform higher fidelity NTR propulsion system analysis and design, and a comparison of its results to the Small Nuclear Rocket Engine (SNRE) design.

Promyelocytic Leukemia (Pml) Nuclear Bodies Are Protein Structures That Do Not Accumulate RNA

PubMed Central

Boisvert, François-Michel; Hendzel, Michael J.; Bazett-Jones, David P.

2000-01-01

The promyelocytic leukemia (PML) nuclear body (also referred to as ND10, POD, and Kr body) is involved in oncogenesis and viral infection. This subnuclear domain has been reported to be rich in RNA and a site of nascent RNA synthesis, implicating its direct involvement in the regulation of gene expression. We used an analytical transmission electron microscopic method to determine the structure and composition of PML nuclear bodies and the surrounding nucleoplasm. Electron spectroscopic imaging (ESI) demonstrates that the core of the PML nuclear body is a dense, protein-based structure, 250 nm in diameter, which does not contain detectable nucleic acid. Although PML nuclear bodies contain neither chromatin nor nascent RNA, newly synthesized RNA is associated with the periphery of the PML nuclear body, and is found within the chromatin-depleted region of the nucleoplasm immediately surrounding the core of the PML nuclear body. We further show that the RNA does not accumulate in the protein core of the structure. Our results dismiss the hypothesis that the PML nuclear body is a site of transcription, but support the model in which the PML nuclear body may contribute to the formation of a favorable nuclear environment for the expression of specific genes. PMID:10648561

Proline puckering parameters for collagen structure simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Di, E-mail: diwu@fudan.edu.cn

Collagen is made of triple helices rich in proline residues, and hence is influenced by the conformational motions of prolines. Because the backbone motions of prolines are restricted by the helical structures, the only side chain motion—proline puckering—becomes an influential factor that may affect the stability of collagen structures. In molecular simulations, a proper proline puckering population is desired so to yield valid results of the collagen properties. Here we design the proline puckering parameters in order to yield suitable proline puckering populations as demonstrated in the experimental results. We test these parameters in collagen and the proline dipeptide simulations.more » Compared with the results of the PDB and the quantum calculations, we propose the proline puckering parameters for the selected collagen model simulations.« less

Hydrodynamic Simulations of the Central Molecular Zone with a Realistic Galactic Potential

NASA Astrophysics Data System (ADS)

Shin, Jihye; Kim, Sungsoo S.; Baba, Junichi; Saitoh, Takayuki R.; Hwang, Jeong-Sun; Chun, Kyungwon; Hozumi, Shunsuke

2017-06-01

We present hydrodynamic simulations of gas clouds inflowing from the disk to a few hundred parsec region of the Milky Way. A gravitational potential is generated to include realistic Galactic structures by using thousands of multipole expansions (MEs) that describe 6.4 million stellar particles of a self-consistent Galaxy simulation. We find that a hybrid ME model, with two different basis sets and a thick-disk correction, accurately reproduces the overall structures of the Milky Way. Through non-axisymmetric Galactic structures of an elongated bar and spiral arms, gas clouds in the disk inflow to the nuclear region and form a central molecular zone-like nuclear ring. We find that the size of the nuclear ring evolves into ˜ 240 {pc} at T˜ 1500 {Myr}, regardless of the initial size. For most simulation runs, the rate of gas inflow to the nuclear region is equilibrated to ˜ 0.02 {M}⊙ {{yr}}-1. The nuclear ring is off-centered, relative to the Galactic center, by the lopsided central mass distribution of the Galaxy model, and thus an asymmetric mass distribution of the nuclear ring arises accordingly. The vertical asymmetry of the Galaxy model also causes the nuclear ring to be tilted along the Galactic plane. During the first ˜100 Myr, the vertical frequency of the gas motion is twice that of the orbital frequency, thus the projected nuclear ring shows a twisted, ∞ -like shape.

Low Energy Nuclear Structure Modeling: Can It Be Improved?

NASA Astrophysics Data System (ADS)

Stone, Jirina R.

Since the discovery of the atomic nucleus in 1911 generations of physicists have devoted enormous effort to understand low energy nuclear structure. Properties of nuclei in their ground state, including mass, binding energy and shape, provide vital input to many areas of sub-atomic physics as well as astrophysics and cosmology. Low energy excited states are equally important for understanding nuclear dynamics. Yet, no consensus exists as to what is the best path to a theory which would not only consistently reproduce a wide variety of experimental data but also have enough predictive power to yield credible predictions in areas where data are still missing. In this contribution some of the main obstacles preventing building such a theory are discussed. These include modification of the free nucleon-nucleon force in the nuclear environment and effects of the sub-nucleon (quark) structure of the nucleon. Selected classes of nuclear models, mean-field, shell and ab-initio models are briefly outlined. Finally, suggestions are made for, at least partial, progress that can be achieved with the quark-meson coupling model, as reported in recent publication [1].

SNM-DAT: Simulation of a heterogeneous network for nuclear border security

NASA Astrophysics Data System (ADS)

Nemzek, R.; Kenyon, G.; Koehler, A.; Lee, D. M.; Priedhorsky, W.; Raby, E. Y.

2007-08-01

We approach the problem of detecting Special Nuclear Material (SNM) smuggling across open borders by modeling a heterogeneous sensor network using an agent-based simulation. Our simulation SNM Data Analysis Tool (SNM-DAT) combines fixed seismic, metal, and radiation detectors with a mobile gamma spectrometer. Decision making within the simulation determines threat levels by combined signatures. The spectrometer is a limited-availability asset, and is only deployed for substantial threats. "Crossers" can be benign or carrying shielded SNM. Signatures and sensors are physics based, allowing us to model realistic sensor networks. The heterogeneous network provides great gains in detection efficiency compared to a radiation-only system. We can improve the simulation through better sensor and terrain models, additional signatures, and crossers that mimic actual trans-border traffic. We expect further gains in our ability to design sensor networks as we learn the emergent properties of heterogeneous detection, and potential adversary responses.

Physics-based multiscale coupling for full core nuclear reactor simulation

DOE PAGES

Gaston, Derek R.; Permann, Cody J.; Peterson, John W.; ...

2015-10-01

Numerical simulation of nuclear reactors is a key technology in the quest for improvements in efficiency, safety, and reliability of both existing and future reactor designs. Historically, simulation of an entire reactor was accomplished by linking together multiple existing codes that each simulated a subset of the relevant multiphysics phenomena. Recent advances in the MOOSE (Multiphysics Object Oriented Simulation Environment) framework have enabled a new approach: multiple domain-specific applications, all built on the same software framework, are efficiently linked to create a cohesive application. This is accomplished with a flexible coupling capability that allows for a variety of different datamore » exchanges to occur simultaneously on high performance parallel computational hardware. Examples based on the KAIST-3A benchmark core, as well as a simplified Westinghouse AP-1000 configuration, demonstrate the power of this new framework for tackling—in a coupled, multiscale manner—crucial reactor phenomena such as CRUD-induced power shift and fuel shuffle. 2014 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY-NC-SA license« less

Structural integrity of materials in nuclear service: a bibliography

DOE Office of Scientific and Technical Information (OSTI.GOV)

Heddleson, F.A.

This report contains 679 abstracts from the Nuclear Safety Information Center (NSIC) computer file dated 1973 through 1976 covering material properties with respect to structural integrity. All materials important to the nuclear industry (except concrete) are covered for mechanical properties, chemical properties, corrosion, fracture or failure, radiation damage, creep, cracking, and swelling. Keyword, author, and permuted-title indexes are included for the convenience of the user.

gemcWeb: A Cloud Based Nuclear Physics Simulation Software

NASA Astrophysics Data System (ADS)

Markelon, Sam

2017-09-01

gemcWeb allows users to run nuclear physics simulations from the web. Being completely device agnostic, scientists can run simulations from anywhere with an Internet connection. Having a full user system, gemcWeb allows users to revisit and revise their projects, and share configurations and results with collaborators. gemcWeb is based on simulation software gemc, which is based on standard GEant4. gemcWeb requires no C++, gemc, or GEant4 knowledge. Using a simple but powerful GUI allows users to configure their project from geometries and configurations stored on the deployment server. Simulations are then run on the server, with results being posted to the user, and then securely stored. Python based and open-source, the main version of gemcWeb is hosted internally at Jefferson National Labratory and used by the CLAS12 and Electron-Ion Collider Project groups. However, as the software is open-source, and hosted as a GitHub repository, an instance can be deployed on the open web, or any institution's intra-net. An instance can be configured to host experiments specific to an institution, and the code base can be modified by any individual or group. Special thanks to: Maurizio Ungaro, PhD., creator of gemc; Markus Diefenthaler, PhD., advisor; and Kyungseon Joo, PhD., advisor.

Methods for simulation-based analysis of fluid-structure interaction.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barone, Matthew Franklin; Payne, Jeffrey L.

2005-10-01

Methods for analysis of fluid-structure interaction using high fidelity simulations are critically reviewed. First, a literature review of modern numerical techniques for simulation of aeroelastic phenomena is presented. The review focuses on methods contained within the arbitrary Lagrangian-Eulerian (ALE) framework for coupling computational fluid dynamics codes to computational structural mechanics codes. The review treats mesh movement algorithms, the role of the geometric conservation law, time advancement schemes, wetted surface interface strategies, and some representative applications. The complexity and computational expense of coupled Navier-Stokes/structural dynamics simulations points to the need for reduced order modeling to facilitate parametric analysis. The proper orthogonalmore » decomposition (POD)/Galerkin projection approach for building a reduced order model (ROM) is presented, along with ideas for extension of the methodology to allow construction of ROMs based on data generated from ALE simulations.« less

The effects of nuclear data library processing on Geant4 and MCNP simulations of the thermal neutron scattering law

NASA Astrophysics Data System (ADS)

Hartling, K.; Ciungu, B.; Li, G.; Bentoumi, G.; Sur, B.

2018-05-01

Monte Carlo codes such as MCNP and Geant4 rely on a combination of physics models and evaluated nuclear data files (ENDF) to simulate the transport of neutrons through various materials and geometries. The grid representation used to represent the final-state scattering energies and angles associated with neutron scattering interactions can significantly affect the predictions of these codes. In particular, the default thermal scattering libraries used by MCNP6.1 and Geant4.10.3 do not accurately reproduce the ENDF/B-VII.1 model in simulations of the double-differential cross section for thermal neutrons interacting with hydrogen nuclei in a thin layer of water. However, agreement between model and simulation can be achieved within the statistical error by re-processing ENDF/B-VII.I thermal scattering libraries with the NJOY code. The structure of the thermal scattering libraries and sampling algorithms in MCNP and Geant4 are also reviewed.

Embedded random matrix ensembles from nuclear structure and their recent applications

NASA Astrophysics Data System (ADS)

Kota, V. K. B.; Chavda, N. D.

Embedded random matrix ensembles generated by random interactions (of low body rank and usually two-body) in the presence of a one-body mean field, introduced in nuclear structure physics, are now established to be indispensable in describing statistical properties of a large number of isolated finite quantum many-particle systems. Lie algebra symmetries of the interactions, as identified from nuclear shell model and the interacting boson model, led to the introduction of a variety of embedded ensembles (EEs). These ensembles with a mean field and chaos generating two-body interaction generate in three different stages, delocalization of wave functions in the Fock space of the mean-field basis states. The last stage corresponds to what one may call thermalization and complex nuclei, as seen from many shell model calculations, lie in this region. Besides briefly describing them, their recent applications to nuclear structure are presented and they are (i) nuclear level densities with interactions; (ii) orbit occupancies; (iii) neutrinoless double beta decay nuclear transition matrix elements as transition strengths. In addition, their applications are also presented briefly that go beyond nuclear structure and they are (i) fidelity, decoherence, entanglement and thermalization in isolated finite quantum systems with interactions; (ii) quantum transport in disordered networks connected by many-body interactions with centrosymmetry; (iii) semicircle to Gaussian transition in eigenvalue densities with k-body random interactions and its relation to the Sachdev-Ye-Kitaev (SYK) model for majorana fermions.

The nucleolus: a raft adrift in the nuclear sea or the keystone in nuclear structure?

PubMed Central

O’Sullivan, Justin M.; Pai, Dave A.; Cridge, Andrew G.; Engelke, David R.; Ganley, Austen R. D.

2016-01-01

The nucleolus is a prominent nuclear structure that is the site of ribosomal RNA (rRNA) transcription, and hence ribosome biogenesis. Cellular demand for ribosomes, and hence rRNA, is tightly linked to cell growth and the rRNA makes up the majority of all the RNA within a cell. To fulfil the cellular demand for rRNA, the ribosomal RNA genes (rDNA) genes are amplified to high copy number and transcribed at very high rates. As such, understanding the rDNA has profound consequences for our comprehension of genome and transcriptional organization in cells. In this review we address the question of whether the nucleolus is a raft adrift the sea of nuclear DNA, or actively contributes to genome organization. We present evidence supporting the idea that the nucleolus, and the rDNA contained therein, play more roles in the biology of the cell than simply ribosome biogenesis. We propose that the nucleolus and the rDNA are central factors in the spatial organization of the genome, and that rapid alterations in nucleolar structure in response to changing conditions manifest themselves in altered genomic structures that have functional consequences. Finally, we discuss some predictions that result from the nucleolus having a central role in nuclear organization. PMID:25436580

The nucleolus: a raft adrift in the nuclear sea or the keystone in nuclear structure?

PubMed

O'Sullivan, Justin M; Pai, Dave A; Cridge, Andrew G; Engelke, David R; Ganley, Austen R D

2013-06-01

The nucleolus is a prominent nuclear structure that is the site of ribosomal RNA (rRNA) transcription, and hence ribosome biogenesis. Cellular demand for ribosomes, and hence rRNA, is tightly linked to cell growth and the rRNA makes up the majority of all the RNA within a cell. To fulfill the cellular demand for rRNA, the ribosomal RNA (rDNA) genes are amplified to high copy number and transcribed at very high rates. As such, understanding the rDNA has profound consequences for our comprehension of genome and transcriptional organization in cells. In this review, we address the question of whether the nucleolus is a raft adrift the sea of nuclear DNA, or actively contributes to genome organization. We present evidence supporting the idea that the nucleolus, and the rDNA contained therein, play more roles in the biology of the cell than simply ribosome biogenesis. We propose that the nucleolus and the rDNA are central factors in the spatial organization of the genome, and that rapid alterations in nucleolar structure in response to changing conditions manifest themselves in altered genomic structures that have functional consequences. Finally, we discuss some predictions that result from the nucleolus having a central role in nuclear organization.

Applications of a global nuclear-structure model to studies of the heaviest elements

DOE Office of Scientific and Technical Information (OSTI.GOV)

Moeller, P.; Nix, J.R.

1993-10-01

We present some new results on heavy-element nuclear-structure properties calculated on the basis of the finite-range droplet model and folded-Yukawa single-particle potential. Specifically, we discuss calculations of nuclear ground-state masses and microscopic corrections, {alpha}-decay properties, {beta}-decay properties, fission potential-energy surfaces, and spontaneous-fission half-lives. These results, obtained in a global nuclear-structure approach, are particularly reliable for describing the stability properties of the heaviest elements.

Recent developments in structural proteomics for protein structure determination.

PubMed

Liu, Hsuan-Liang; Hsu, Jyh-Ping

2005-05-01

The major challenges in structural proteomics include identifying all the proteins on the genome-wide scale, determining their structure-function relationships, and outlining the precise three-dimensional structures of the proteins. Protein structures are typically determined by experimental approaches such as X-ray crystallography or nuclear magnetic resonance (NMR) spectroscopy. However, the knowledge of three-dimensional space by these techniques is still limited. Thus, computational methods such as comparative and de novo approaches and molecular dynamic simulations are intensively used as alternative tools to predict the three-dimensional structures and dynamic behavior of proteins. This review summarizes recent developments in structural proteomics for protein structure determination; including instrumental methods such as X-ray crystallography and NMR spectroscopy, and computational methods such as comparative and de novo structure prediction and molecular dynamics simulations.

Nuclear Power System Architecture and Safety Study- Feasibility of Launch Pad Explosion Simulation using Radios

NASA Astrophysics Data System (ADS)

Destefanis, Stefano; Tracino, Emanuele; Giraudo, Martina

2014-06-01

During a mission involving a spacecraft using nuclear power sources (NPS), the consequences to the population induced by an accident has to be taken into account carefully.Part of the study (led by AREVA, with TAS-I as one of the involved parties) was devoted to "Worst Case Scenario Consolidation". In particular, one of the activities carried out by TAS-I had the aim of characterizing the accidental environment (explosion on launch pad or during launch) and consolidate the requirements given as input in the study. The resulting requirements became inputs for Nuclear Power Source container design.To do so, TAS-I did first an overview of the available technical literature (mostly developed in the frame of NASA Mercury / Apollo program), to identify the key parameters to be used for analytical assessment (blast pressure wave, fragments size, speed and distribution, TNT equivalent of liquid propellant).Then, a simplified Radioss model was setup, to verify both the cards needed for blast / fragment impact analysis and the consistency between preliminary results and available technical literature (Radioss is commonly used to design mine - resistant vehicles, by simulating the effect of blasts onto structural elements, and it is used in TAS-I for several types of analysis, including land impact, water impact and fluid - structure interaction).The obtained results (albeit produced by a very simplified model) are encouraging, showing that the analytical tool and the selected key parameters represent a step in the right direction.

Electromechanical impedance-based health diagnosis for tendon and anchorage zone in a nuclear containment structure

NASA Astrophysics Data System (ADS)

Min, Jiyoung; Shim, Hyojin; Yun, Chung-Bang

2012-04-01

For a nuclear containment structure, the structural health monitoring is essential because of its high potential risk and grave social impact. In particular, the tendon and anchorage zone are to be monitored because they are under high tensile or compressive stress. In this paper, a method to monitor the tendon force and the condition of the anchorage zone is presented by using the impedance-based health diagnosis system. First, numerical simulations were conducted for cases with various loose tensile forces on the tendon as well as damages on the bearing plate and concrete structure. Then, experimental studies were carried out on a scaled model of the anchorage system. The relationship between the loose tensile force and the impedance-based damage index was analyzed by a regression analysis. When a structure gets damaged, the damage index increases so that the status of damage can be identified. The results of the numerical and experimental studies indicate a big potential of the proposed impedance-based method for monitoring the tendon and anchorage system.

Large-scale large eddy simulation of nuclear reactor flows: Issues and perspectives

DOE Office of Scientific and Technical Information (OSTI.GOV)

Merzari, Elia; Obabko, Aleks; Fischer, Paul

Numerical simulation has been an intrinsic part of nuclear engineering research since its inception. In recent years a transition is occurring toward predictive, first-principle-based tools such as computational fluid dynamics. Even with the advent of petascale computing, however, such tools still have significant limitations. In the present work some of these issues, and in particular the presence of massive multiscale separation, are discussed, as well as some of the research conducted to mitigate them. Petascale simulations at high fidelity (large eddy simulation/direct numerical simulation) were conducted with the massively parallel spectral element code Nek5000 on a series of representative problems.more » These simulations shed light on the requirements of several types of simulation: (1) axial flow around fuel rods, with particular attention to wall effects; (2) natural convection in the primary vessel; and (3) flow in a rod bundle in the presence of spacing devices. Finally, the focus of the work presented here is on the lessons learned and the requirements to perform these simulations at exascale. Additional physical insight gained from these simulations is also emphasized.« less

Large-scale large eddy simulation of nuclear reactor flows: Issues and perspectives

DOE PAGES

Merzari, Elia; Obabko, Aleks; Fischer, Paul; ...

2016-11-03

Numerical simulation has been an intrinsic part of nuclear engineering research since its inception. In recent years a transition is occurring toward predictive, first-principle-based tools such as computational fluid dynamics. Even with the advent of petascale computing, however, such tools still have significant limitations. In the present work some of these issues, and in particular the presence of massive multiscale separation, are discussed, as well as some of the research conducted to mitigate them. Petascale simulations at high fidelity (large eddy simulation/direct numerical simulation) were conducted with the massively parallel spectral element code Nek5000 on a series of representative problems.more » These simulations shed light on the requirements of several types of simulation: (1) axial flow around fuel rods, with particular attention to wall effects; (2) natural convection in the primary vessel; and (3) flow in a rod bundle in the presence of spacing devices. Finally, the focus of the work presented here is on the lessons learned and the requirements to perform these simulations at exascale. Additional physical insight gained from these simulations is also emphasized.« less

Crystal structure of importin-α3 bound to the nuclear localization signal of Ran-binding protein 3.

PubMed

Koyama, Masako; Matsuura, Yoshiyuki

2017-09-23

Ran-binding protein 3 (RanBP3) is a primarily nuclear Ran-binding protein that functions as an accessory factor in the Ran GTPase system. RanBP3 associates with Ran-specific nucleotide exchange factor RCC1 and enhances its catalytic activity towards Ran. RanBP3 also promotes CRM1-mediated nuclear export as well as CRM1-independent nuclear export of β-catenin, Smad2, and Smad3. Nuclear import of RanBP3 is dependent on the nuclear import adaptor protein importin-α and, RanBP3 is imported more efficiently by importin-α3 than by other members of the importin-α family. Protein kinase signaling pathways control nucleocytoplasmic transport through phosphorylation of RanBP3 at Ser58, immediately C-terminal to the nuclear localization signal (NLS) in the N-terminal region of RanBP3. Here we report the crystal structure of human importin-α3 bound to an N-terminal fragment of human RanBP3 containing the NLS sequence that is necessary and sufficient for nuclear import. The structure reveals that RanBP3 binds to importin-α3 residues that are strictly conserved in all seven isoforms of human importin-α at the major NLS-binding site, indicating that the region of importin-α outside the NLS-binding site, possibly the autoinhibotory importin-β1-binding domain, may be the key determinant for the preferential binding of RanBP3 to importin-α3. Computational docking simulation indicates that phosphorylation of RanBP3 at Ser58 could potentially stabilize the association of RanBP3 with importin-α through interactions between the phosphate moiety of phospho-Ser58 of RanBP3 and a cluster of basic residues (Arg96 and Lys97 in importin-α3) on armadillo repeat 1 of importin-α. Copyright © 2017 Elsevier Inc. All rights reserved.

Gas inflow patterns and nuclear rings in barred galaxies

NASA Astrophysics Data System (ADS)

Shen, Juntai; Li, Zhi

2017-06-01

Nuclear rings, dust lanes, and nuclear spirals are common structures in the inner region of barred galaxies, with their shapes and properties linked to the physical parameters of the galaxies. We use high-resolution hydrodynamical simulations to study gas inflow patterns in barred galaxies, with special attention on the nuclear rings. The location and thickness of nuclear ringsare tightly correlated with galactic properties, such as the bar pattern speed and bulge central density, within certain ranges. We identify the backbone of nuclear rings with a major orbital family of bars. The rings form exactly at the radius where the residual angular momentum of inflowing gas balances the centrifugal force. We propose a new simple method to predict the bar pattern speed for barred galaxies possessing a nuclear ring, without actually doing simulations. We apply this method to some real galaxies and find that our predicted bar pattern speed compare reasonably well with other estimates. Our study may have important implications for using nuclear ringsto measure the parameters of real barred galaxies with detailed gas kinematics. We have also extended current hydrodynamical simulations to model gas features in the Milky Way.

Stochastic Simulation Tool for Aerospace Structural Analysis

NASA Technical Reports Server (NTRS)

Knight, Norman F.; Moore, David F.

2006-01-01

Stochastic simulation refers to incorporating the effects of design tolerances and uncertainties into the design analysis model and then determining their influence on the design. A high-level evaluation of one such stochastic simulation tool, the MSC.Robust Design tool by MSC.Software Corporation, has been conducted. This stochastic simulation tool provides structural analysts with a tool to interrogate their structural design based on their mathematical description of the design problem using finite element analysis methods. This tool leverages the analyst's prior investment in finite element model development of a particular design. The original finite element model is treated as the baseline structural analysis model for the stochastic simulations that are to be performed. A Monte Carlo approach is used by MSC.Robust Design to determine the effects of scatter in design input variables on response output parameters. The tool was not designed to provide a probabilistic assessment, but to assist engineers in understanding cause and effect. It is driven by a graphical-user interface and retains the engineer-in-the-loop strategy for design evaluation and improvement. The application problem for the evaluation is chosen to be a two-dimensional shell finite element model of a Space Shuttle wing leading-edge panel under re-entry aerodynamic loading. MSC.Robust Design adds value to the analysis effort by rapidly being able to identify design input variables whose variability causes the most influence in response output parameters.

Right Size Determining the Staff Necessary to Sustain Simulation and Computing Capabilities for Nuclear Security

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nikkel, Daniel J.; Meisner, Robert

The Advanced Simulation and Computing Campaign, herein referred to as the ASC Program, is a core element of the science-based Stockpile Stewardship Program (SSP), which enables assessment, certification, and maintenance of the safety, security, and reliability of the U.S. nuclear stockpile without the need to resume nuclear testing. The use of advanced parallel computing has transitioned from proof-of-principle to become a critical element for assessing and certifying the stockpile. As the initiative phase of the ASC Program came to an end in the mid-2000s, the National Nuclear Security Administration redirected resources to other urgent priorities, and resulting staff reductions inmore » ASC occurred without the benefit of analysis of the impact on modern stockpile stewardship that is dependent on these new simulation capabilities. Consequently, in mid-2008 the ASC Program management commissioned a study to estimate the essential size and balance needed to sustain advanced simulation as a core component of stockpile stewardship. The ASC Program requires a minimum base staff size of 930 (which includes the number of staff necessary to maintain critical technical disciplines as well as to execute required programmatic tasks) to sustain its essential ongoing role in stockpile stewardship.« less

Comments on ``Use of conditional simulation in nuclear waste site performance assessment`` by Carol Gotway

DOE Office of Scientific and Technical Information (OSTI.GOV)

Downing, D.J.

1993-10-01

This paper discusses Carol Gotway`s paper, ``The Use of Conditional Simulation in Nuclear Waste Site Performance Assessment.`` The paper centers on the use of conditional simulation and the use of geostatistical methods to simulate an entire field of values for subsequent use in a complex computer model. The issues of sampling designs for geostatistics, semivariogram estimation and anisotropy, turning bands method for random field generation, and estimation of the comulative distribution function are brought out.

Evaluation and Numerical Simulation of Tsunami for Coastal Nuclear Power Plants of India

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sharma, Pavan K.; Singh, R.K.; Ghosh, A.K.

2006-07-01

Recent tsunami generated on December 26, 2004 due to Sumatra earthquake of magnitude 9.3 resulted in inundation at the various coastal sites of India. The site selection and design of Indian nuclear power plants demand the evaluation of run up and the structural barriers for the coastal plants: Besides it is also desirable to evaluate the early warning system for tsunami-genic earthquakes. The tsunamis originate from submarine faults, underwater volcanic activities, sub-aerial landslides impinging on the sea and submarine landslides. In case of a submarine earthquake-induced tsunami the wave is generated in the fluid domain due to displacement of themore » seabed. There are three phases of tsunami: generation, propagation, and run-up. Reactor Safety Division (RSD) of Bhabha Atomic Research Centre (BARC), Trombay has initiated computational simulation for all the three phases of tsunami source generation, its propagation and finally run up evaluation for the protection of public life, property and various industrial infrastructures located on the coastal regions of India. These studies could be effectively utilized for design and implementation of early warning system for coastal region of the country apart from catering to the needs of Indian nuclear installations. This paper presents some results of tsunami waves based on different analytical/numerical approaches with shallow water wave theory. (authors)« less

Simulation of Thermal Neutron Transport Processes Directly from the Evaluated Nuclear Data Files

NASA Astrophysics Data System (ADS)

Androsenko, P. A.; Malkov, M. R.

The main idea of the method proposed in this paper is to directly extract thetrequired information for Monte-Carlo calculations from nuclear data files. The met od being developed allows to directly utilize the data obtained from libraries and seehs to be the most accurate technique. Direct simulation of neutron scattering in themmal energy range using file 7 ENDF-6 format in terms of code system BRAND has beer achieved. Simulation algorithms have been verified using the criterion x2

Increased reliability of nuclear magnetic resonance protein structures by consensus structure bundles.

PubMed

Buchner, Lena; Güntert, Peter

2015-02-03

Nuclear magnetic resonance (NMR) structures are represented by bundles of conformers calculated from different randomized initial structures using identical experimental input data. The spread among these conformers indicates the precision of the atomic coordinates. However, there is as yet no reliable measure of structural accuracy, i.e., how close NMR conformers are to the "true" structure. Instead, the precision of structure bundles is widely (mis)interpreted as a measure of structural quality. Attempts to increase precision often overestimate accuracy by tight bundles of high precision but much lower accuracy. To overcome this problem, we introduce a protocol for NMR structure determination with the software package CYANA, which produces, like the traditional method, bundles of conformers in agreement with a common set of conformational restraints but with a realistic precision that is, throughout a variety of proteins and NMR data sets, a much better estimate of structural accuracy than the precision of conventional structure bundles. Copyright © 2015 Elsevier Ltd. All rights reserved.

Simulation of Aircraft Engine Blade-Out Structural Dynamics

NASA Technical Reports Server (NTRS)

Lawrence, Charles; Carney, Kelly; Gallardo, Vicente

2001-01-01

A primary concern of aircraft structure designers is the accurate simulation of the blade-out event and the subsequent windmilling of the engine. Reliable simulations of the blade-out event are required to insure structural integrity during flight as well as to guarantee successful blade-out certification testing. The system simulation includes the lost blade loadings and the interactions between the rotating turbomachinery and the remaining aircraft structural components. General-purpose finite element structural analysis codes such as MSC NASTRAN are typically used and special provisions are made to include transient effects from the blade loss and rotational effects resulting from the engine's turbomachinery. The present study provides the equations of motion for rotordynamic response including the effect of spooldown speed and rotor unbalance and examines the effects of these terms on a cantilevered rotor. The effect of spooldown speed is found to be greater with increasing spooldown rate. The parametric term resulting from the mass unbalance has a more significant effect on the rotordynamic response than does the spooldown term. The parametric term affects both the peak amplitudes as well as the resonant frequencies of the rotor.

Beta delayed neutrons for nuclear structure and astrophysics

NASA Astrophysics Data System (ADS)

Grzywacz, Robert

2014-09-01

Beta-delayed neutron emission (β xn) is a significant or even dominant decay channel for the majority of very neutron-rich nuclei, especially for those on the r-process path. The recent theoretical models predicts that it may play more significant role then previously expected for astrophysics and this realization instigated a renewed experimental interest in this topic as a part of a larger scope of research on beta-decay strength distribution. Because studies of the decay strength directly probe relevant physics on the microscopic level, energy-resolved measurements of the beta-decay strength distribution is a better test of nuclear models than traditionally used experimental observables like half-lives and neutron branching ratios. A new detector system called the Versatile Array of Neutron Detectors at Low Energy (VANDLE) was constructed to directly address this issue. In its first experimental campaign at the Holifield Radioactive Ion Beam Facility neutron energy spectra in key regions of the nuclear chart were measured: near the shell closures at 78Ni and 132Sn, and for the deformed nuclei near 100Rb. In several cases, unexpectedly intense and concentrated, resonant-like, high-energy neutron structures were observed. These results were interpreted within shell model framework which clearly indicated that these neutron emission is driven by nuclear structure effects and are due to large Gamow-Teller type transition matrix elements. This research was sponsored in part by the National Nuclear Security Administration under the Stewardship Science Academic Alliances program through DOE Cooperative Agreement No. DE-FG52-08NA28552.

Recent Changes in Pgopher: a General Purpose Program for Simulating Rotational Structure

NASA Astrophysics Data System (ADS)

Western, Colin

2010-06-01

Key features of the PGOPHER program include the simulation and fitting of the rotational structure of linear molecules and symmetric and asymmetric tops, including effects due to unpaired electrons and nuclear spin. The program is written to be as general as possible, and can handle many effects such as multiple interacting states, predissociation and multiphoton transitions. It is designed to be easy to use, with a flexible graphical user interface. PGOPHER has been released as an open source program, and can be freely downloaded from the website at http://pgopher.chm.bris.ac.uk. Recent additions include a mode which allows the calculation of vibrational energy levels starting from a harmonic model and the multidimensional Franck-Condon factors required to calculate intensities of vibronic transitions. PGOPHER takes account of both the displacement along normal co-ordinates and mixing between modes (the Duschinsky effect). l matrices produced from ab initio programs can be directly read by PGOPHER or the mode displacements and mixing can be fit to observed spectra. In addition the effects of external electric and/or magnetic fields can now be calculated, including plots of energy level against electric field suitable for predicting Stark deceleration, focussing and trapping of molecules. The figure shows a typical plot, showing the electric field tuning of the M = 0 levels of 202, 111 and 110 levels of (NO)_2. Other new features include fits to combination differences, simulation of the Doppler split peak typical of Fourier transform microwave spectroscopy, specifying a nuclear spin temperature independent of rotational temperature and interactive adjustment of parameter values with the mouse in addition to typing values.

Mathematical analysis of compressive/tensile molecular and nuclear structures

NASA Astrophysics Data System (ADS)

Wang, Dayu

Mathematical analysis in chemistry is a fascinating and critical tool to explain experimental observations. In this dissertation, mathematical methods to present chemical bonding and other structures for many-particle systems are discussed at different levels (molecular, atomic, and nuclear). First, the tetrahedral geometry of single, double, or triple carbon-carbon bonds gives an unsatisfying demonstration of bond lengths, compared to experimental trends. To correct this, Platonic solids and Archimedean solids were evaluated as atoms in covalent carbon or nitrogen bond systems in order to find the best solids for geometric fitting. Pentagonal solids, e.g. the dodecahedron and icosidodecahedron, give the best fit with experimental bond lengths; an ideal pyramidal solid which models covalent bonds was also generated. Second, the macroscopic compression/tension architectural approach was applied to forces at the molecular level, considering atomic interactions as compressive (repulsive) and tensile (attractive) forces. Two particle interactions were considered, followed by a model of the dihydrogen molecule (H2; two protons and two electrons). Dihydrogen was evaluated as two different types of compression/tension structures: a coaxial spring model and a ring model. Using similar methods, covalent diatomic molecules (made up of C, N, O, or F) were evaluated. Finally, the compression/tension model was extended to the nuclear level, based on the observation that nuclei with certain numbers of protons/neutrons (magic numbers) have extra stability compared to other nucleon ratios. A hollow spherical model was developed that combines elements of the classic nuclear shell model and liquid drop model. Nuclear structure and the trend of the "island of stability" for the current and extended periodic table were studied.

Impact and Penetration Simulations for Composite Wing-like Structures

NASA Technical Reports Server (NTRS)

Knight, Norman F.

1998-01-01

The goal of this research project was to develop methodologies for the analysis of wing-like structures subjected to impact loadings. Low-speed impact causing either no damage or only minimal damage and high-speed impact causing severe laminate damage and possible penetration of the structure were to be considered during this research effort. To address this goal, an assessment of current analytical tools for impact analysis was performed. Assessment of the analytical tools for impact and penetration simulations with regard to accuracy, modeling, and damage modeling was considered as well as robustness, efficient, and usage in a wing design environment. Following a qualitative assessment, selected quantitative evaluations will be performed using the leading simulation tools. Based on this assessment, future research thrusts for impact and penetration simulation of composite wing-like structures were identified.

Flexible Inhibitor Fluid-Structure Interaction Simulation in RSRM.

NASA Astrophysics Data System (ADS)

Wasistho, Bono

2005-11-01

We employ our tightly coupled fluid/structure/combustion simulation code 'Rocstar-3' for solid propellant rocket motors to study 3D flows past rigid and flexible inhibitors in the Reusable Solid Rocket Motor (RSRM). We perform high resolution simulations of a section of the rocket near the center joint slot at 100 seconds after ignition, using inflow conditions based on less detailed 3D simulations of the full RSRM. Our simulations include both inviscid and turbulent flows (using LES dynamic subgrid-scale model), and explore the interaction between the inhibitor and the resulting fluid flow. The response of the solid components is computed by an implicit finite element solver. The internal mesh motion scheme in our block-structured fluid solver enables our code to handle significant changes in geometry. We compute turbulent statistics and determine the compound instabilities originated from the natural hydrodynamic instabilities and the inhibitor motion. The ultimate goal is to studdy the effect of inhibitor flexing on the turbulent field.

Sampling Enrichment toward Target Structures Using Hybrid Molecular Dynamics-Monte Carlo Simulations

PubMed Central

Yang, Kecheng; Różycki, Bartosz; Cui, Fengchao; Shi, Ce; Chen, Wenduo; Li, Yunqi

2016-01-01

Sampling enrichment toward a target state, an analogue of the improvement of sampling efficiency (SE), is critical in both the refinement of protein structures and the generation of near-native structure ensembles for the exploration of structure-function relationships. We developed a hybrid molecular dynamics (MD)-Monte Carlo (MC) approach to enrich the sampling toward the target structures. In this approach, the higher SE is achieved by perturbing the conventional MD simulations with a MC structure-acceptance judgment, which is based on the coincidence degree of small angle x-ray scattering (SAXS) intensity profiles between the simulation structures and the target structure. We found that the hybrid simulations could significantly improve SE by making the top-ranked models much closer to the target structures both in the secondary and tertiary structures. Specifically, for the 20 mono-residue peptides, when the initial structures had the root-mean-squared deviation (RMSD) from the target structure smaller than 7 Å, the hybrid MD-MC simulations afforded, on average, 0.83 Å and 1.73 Å in RMSD closer to the target than the parallel MD simulations at 310K and 370K, respectively. Meanwhile, the average SE values are also increased by 13.2% and 15.7%. The enrichment of sampling becomes more significant when the target states are gradually detectable in the MD-MC simulations in comparison with the parallel MD simulations, and provide >200% improvement in SE. We also performed a test of the hybrid MD-MC approach in the real protein system, the results showed that the SE for 3 out of 5 real proteins are improved. Overall, this work presents an efficient way of utilizing solution SAXS to improve protein structure prediction and refinement, as well as the generation of near native structures for function annotation. PMID:27227775

Sampling Enrichment toward Target Structures Using Hybrid Molecular Dynamics-Monte Carlo Simulations.

PubMed

Yang, Kecheng; Różycki, Bartosz; Cui, Fengchao; Shi, Ce; Chen, Wenduo; Li, Yunqi

2016-01-01

Sampling enrichment toward a target state, an analogue of the improvement of sampling efficiency (SE), is critical in both the refinement of protein structures and the generation of near-native structure ensembles for the exploration of structure-function relationships. We developed a hybrid molecular dynamics (MD)-Monte Carlo (MC) approach to enrich the sampling toward the target structures. In this approach, the higher SE is achieved by perturbing the conventional MD simulations with a MC structure-acceptance judgment, which is based on the coincidence degree of small angle x-ray scattering (SAXS) intensity profiles between the simulation structures and the target structure. We found that the hybrid simulations could significantly improve SE by making the top-ranked models much closer to the target structures both in the secondary and tertiary structures. Specifically, for the 20 mono-residue peptides, when the initial structures had the root-mean-squared deviation (RMSD) from the target structure smaller than 7 Å, the hybrid MD-MC simulations afforded, on average, 0.83 Å and 1.73 Å in RMSD closer to the target than the parallel MD simulations at 310K and 370K, respectively. Meanwhile, the average SE values are also increased by 13.2% and 15.7%. The enrichment of sampling becomes more significant when the target states are gradually detectable in the MD-MC simulations in comparison with the parallel MD simulations, and provide >200% improvement in SE. We also performed a test of the hybrid MD-MC approach in the real protein system, the results showed that the SE for 3 out of 5 real proteins are improved. Overall, this work presents an efficient way of utilizing solution SAXS to improve protein structure prediction and refinement, as well as the generation of near native structures for function annotation.

Simulations of the Neutron Gas in the Inner Crust of Neutron Stars

NASA Astrophysics Data System (ADS)

Vandegriff, Elizabeth; Horowitz, Charles; Caplan, Matthew

2017-09-01

Inside neutron stars, the structures known as `nuclear pasta' are found in the crust. This pasta forms near nuclear density as nucleons arrange in spaghetti- or lasagna-like structures to minimize their energy. We run classical molecular dynamics simulations to visualize the geometry of this pasta and study the distribution of nucleons. In the simulations, we observe that the pasta is embedded in a gas of neutrons, which we call the `sauce'. In this work, we developed two methods for determining the density of neutrons in the gas, one which is accurate at low temperatures and a second which justifies an extrapolation at high temperatures. Running simulations with no Coulomb interactions, we find that the neutron density increases linearly with temperature for every proton fraction we simulated. NSF REU Grant PHY-1460882 at Indiana University.

Unified ab initio approaches to nuclear structure and reactions

DOE PAGES

Navratil, Petr; Quaglioni, Sofia; Hupin, Guillaume; ...

2016-04-13

The description of nuclei starting from the constituent nucleons and the realistic interactions among them has been a long-standing goal in nuclear physics. In addition to the complex nature of the nuclear forces, with two-, three- and possibly higher many-nucleon components, one faces the quantum-mechanical many-nucleon problem governed by an interplay between bound and continuum states. In recent years, significant progress has been made in ab initio nuclear structure and reaction calculations based on input from QCD-employing Hamiltonians constructed within chiral effective field theory. After a brief overview of the field, we focus on ab initio many-body approaches—built upon the no-core shell model—that are capable of simultaneously describing both bound and scattering nuclear states, and present results for resonances in light nuclei, reactions important for astrophysics and fusion research. In particular, we review recent calculations of resonances in the 6He halo nucleus, of five- and six-nucleon scattering, and an investigation of the role of chiral three-nucleon interactions in the structure of 9Be. Further, we discuss applications to the 7Bemore » $${({\\rm{p}},\\gamma )}^{8}{\\rm{B}}$$ radiative capture. Lastly, we highlight our efforts to describe transfer reactions including the 3H$${({\\rm{d}},{\\rm{n}})}^{4}$$He fusion.« less

Real-time 3D radiation risk assessment supporting simulation of work in nuclear environments.

PubMed

Szőke, I; Louka, M N; Bryntesen, T R; Bratteli, J; Edvardsen, S T; RøEitrheim, K K; Bodor, K

2014-06-01

This paper describes the latest developments at the Institute for Energy Technology (IFE) in Norway, in the field of real-time 3D (three-dimensional) radiation risk assessment for the support of work simulation in nuclear environments. 3D computer simulation can greatly facilitate efficient work planning, briefing, and training of workers. It can also support communication within and between work teams, and with advisors, regulators, the media and public, at all the stages of a nuclear installation's lifecycle. Furthermore, it is also a beneficial tool for reviewing current work practices in order to identify possible gaps in procedures, as well as to support the updating of international recommendations, dissemination of experience, and education of the current and future generation of workers.IFE has been involved in research and development into the application of 3D computer simulation and virtual reality (VR) technology to support work in radiological environments in the nuclear sector since the mid 1990s. During this process, two significant software tools have been developed, the VRdose system and the Halden Planner, and a number of publications have been produced to contribute to improving the safety culture in the nuclear industry.This paper describes the radiation risk assessment techniques applied in earlier versions of the VRdose system and the Halden Planner, for visualising radiation fields and calculating dose, and presents new developments towards implementing a flexible and up-to-date dosimetric package in these 3D software tools, based on new developments in the field of radiation protection. The latest versions of these 3D tools are capable of more accurate risk estimation, permit more flexibility via a range of user choices, and are applicable to a wider range of irradiation situations than their predecessors.

PREFACE: 11th International Spring Seminar on Nuclear Physics: Shell Model and Nuclear Structure - achievements of the past two decades

NASA Astrophysics Data System (ADS)

2015-02-01

The 11th International Seminar on Nuclear Physics was held in Ischia from May 12 to May 16, 2014. This Seminar was dedicated to Aldo Covello, who has been the promoter of this series of meetings, which started in Sorrento in 1986 and continued with meetings held every two or three years in the Naples area. Aldo's idea was to offer to a group of researchers, actively working in selected fields of Nuclear Physics, the opportunity to confront their points of view in a lively and informal way. The choice for the period of the year, Spring, as well as the sites chosen reflected this intent. The first meeting was of a purely theoretical nature, but it was immediately clear that the scope of these conferences needed to be enlarged calling into play the experimental community. Then, starting from the second meeting, all the following ones have been characterized by fruitful discussion between theoretical and experimental researchers on current achievements and future developments of nuclear structure. This may be read, in fact, as one of the motivating factors for Aldo's election as Fellow of the American Physical Society in 2008 "... for his outstanding contributions to the international nuclear physics community by providing, for over two decades, a venue for theorists and experimentalists to share their latest ideas." The present meeting, organized by Aldo's former students and with the benefit of his suggestions, has maintained this tradition. The title "Shell model and nuclear structure: achievements of the past two decades" recalls that of the 2nd International Spring Seminar "Shell Model and Nuclear Structure: where do we stand?". The main aim of this 11th Seminar was, in fact, to discuss the changes of the past two decades on our view of nuclei in terms of shell structure as well as the perspectives of the shell model, which has been one of the key points in Aldo's research. This point is well accounted by the Opening Speech of Igal Talmi, one of the fathers of the

New Tools Being Developed for Engine- Airframe Blade-Out Structural Simulations

NASA Technical Reports Server (NTRS)

Lawrence, Charles

2003-01-01

One of the primary concerns of aircraft structure designers is the accurate simulation of the blade-out event. This is required for the aircraft to pass Federal Aviation Administration (FAA) certification and to ensure that the aircraft is safe for operation. Typically, the most severe blade-out occurs when a first-stage fan blade in a high-bypass gas turbine engine is released. Structural loading results from both the impact of the blade onto the containment ring and the subsequent instantaneous unbalance of the rotating components. Reliable simulations of blade-out are required to ensure structural integrity during flight as well as to guarantee successful blade-out certification testing. The loads generated by these analyses are critical to the design teams for several components of the airplane structures including the engine, nacelle, strut, and wing, as well as the aircraft fuselage. Currently, a collection of simulation tools is used for aircraft structural design. Detailed high-fidelity simulation tools are used to capture the structural loads resulting from blade loss, and then these loads are used as input into an overall system model that includes complete structural models of both the engines and the airframe. The detailed simulation (shown in the figure) includes the time-dependent trajectory of the lost blade and its interactions with the containment structure, and the system simulation includes the lost blade loadings and the interactions between the rotating turbomachinery and the remaining aircraft structural components. General-purpose finite element structural analysis codes are typically used, and special provisions are made to include transient effects from the blade loss and rotational effects resulting from the engine s turbomachinery. To develop and validate these new tools with test data, the NASA Glenn Research Center has teamed with GE Aircraft Engines, Pratt & Whitney, Boeing Commercial Aircraft, Rolls-Royce, and MSC.Software.

Analysis of space reactor system components: Investigation through simulation and non-nuclear testing

NASA Astrophysics Data System (ADS)

Bragg-Sitton, Shannon M.

The use of fission energy in space power and propulsion systems offers considerable advantages over chemical propulsion. Fission provides over six orders of magnitude higher energy density, which translates to higher vehicle specific impulse and lower specific mass. These characteristics enable ambitious space exploration missions. The natural space radiation environment provides an external source of protons and high energy, high Z particles that can result in the production of secondary neutrons through interactions in reactor structures. Applying the approximate proton source in geosynchronous orbit during a solar particle event, investigation using MCNPX 2.5.b for proton transport through the SAFE-400 heat pipe cooled reactor indicates an incoming secondary neutron current of (1.16 +/- 0.03) x 107 n/s at the core-reflector interface. This neutron current may affect reactor operation during low power maneuvers (e.g., start-up) and may provide a sufficient reactor start-up source. It is important that a reactor control system be designed to automatically adjust to changes in reactor power levels, maintaining nominal operation without user intervention. A robust, autonomous control system is developed and analyzed for application during reactor start-up, accounting for fluctuations in the radiation environment that result from changes in vehicle location or to temporal variations in the radiation field. Development of a nuclear reactor for space applications requires a significant amount of testing prior to deployment of a flight unit. High confidence in fission system performance can be obtained through relatively inexpensive non-nuclear tests performed in relevant environments, with the heat from nuclear fission simulated using electric resistance heaters. A series of non-nuclear experiments was performed to characterize various aspects of reactor operation. This work includes measurement of reactor core deformation due to material thermal expansion and

Simulation of Rutherford backscattering spectrometry from arbitrary atom structures.

PubMed

Zhang, S; Nordlund, K; Djurabekova, F; Zhang, Y; Velisa, G; Wang, T S

2016-10-01

Rutherford backscattering spectrometry in a channeling direction (RBS/C) is a powerful tool for analysis of the fraction of atoms displaced from their lattice positions. However, it is in many cases not straightforward to analyze what is the actual defect structure underlying the RBS/C signal. To reveal insights of RBS/C signals from arbitrarily complex defective atomic structures, we develop here a method for simulating the RBS/C spectrum from a set of arbitrary read-in atom coordinates (obtained, e.g., from molecular dynamics simulations). We apply the developed method to simulate the RBS/C signals from Ni crystal structures containing randomly displaced atoms, Frenkel point defects, and extended defects, respectively. The RBS/C simulations show that, even for the same number of atoms in defects, the RBS/C signal is much stronger for the extended defects. Comparison with experimental results shows that the disorder profile obtained from RBS/C signals in ion-irradiated Ni is due to a small fraction of extended defects rather than a large number of individual random atoms.

Simulation of Rutherford backscattering spectrometry from arbitrary atom structures

DOE PAGES

Zhang, S.; Univ. of Helsinki; Nordlund, Kai; ...

2016-10-25

Rutherford backscattering spectrometry in a channeling direction (RBS/C) is a powerful tool for analysis of the fraction of atoms displaced from their lattice positions. However, it is in many cases not straightforward to analyze what is the actual defect structure underlying the RBS/C signal. To reveal insights of RBS/C signals from arbitrarily complex defective atomic structures, we develop in this paper a method for simulating the RBS/C spectrum from a set of arbitrary read-in atom coordinates (obtained, e.g., from molecular dynamics simulations). We apply the developed method to simulate the RBS/C signals from Ni crystal structures containing randomly displaced atoms,more » Frenkel point defects, and extended defects, respectively. The RBS/C simulations show that, even for the same number of atoms in defects, the RBS/C signal is much stronger for the extended defects. Finally, comparison with experimental results shows that the disorder profile obtained from RBS/C signals in ion-irradiated Ni is due to a small fraction of extended defects rather than a large number of individual random atoms.« less

Simulation of Rutherford backscattering spectrometry from arbitrary atom structures

NASA Astrophysics Data System (ADS)

Zhang, S.; Nordlund, K.; Djurabekova, F.; Zhang, Y.; Velisa, G.; Wang, T. S.

2016-10-01

Rutherford backscattering spectrometry in a channeling direction (RBS/C) is a powerful tool for analysis of the fraction of atoms displaced from their lattice positions. However, it is in many cases not straightforward to analyze what is the actual defect structure underlying the RBS/C signal. To reveal insights of RBS/C signals from arbitrarily complex defective atomic structures, we develop here a method for simulating the RBS/C spectrum from a set of arbitrary read-in atom coordinates (obtained, e.g., from molecular dynamics simulations). We apply the developed method to simulate the RBS/C signals from Ni crystal structures containing randomly displaced atoms, Frenkel point defects, and extended defects, respectively. The RBS/C simulations show that, even for the same number of atoms in defects, the RBS/C signal is much stronger for the extended defects. Comparison with experimental results shows that the disorder profile obtained from RBS/C signals in ion-irradiated Ni is due to a small fraction of extended defects rather than a large number of individual random atoms.

Investigations of Nuclear Structure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sarantites, Demetrios; Reviol, W.

The proposal addresses studies of nuclear structure at low-energies and development of instrumentation for that purpose. The structure studies deal with features of neutron-rich nuclei with unexplored shapes (football- or pear-shaped nuclei). The regions of interest are: neutron rich nuclei like 132-138Sn, or 48-54Ca, and the Zr, Mo, and Ru isotopes. The tools used can be grouped as follows: either Gammasphere or Gretina multi-gamma detector arrays and auxiliary detectors (Microball, Neutron Shell, and the newly completed Phoswich Wall).The neutron-rich nuclei are accessed by radioactive-beam binary reactions or by 252Cf spontaneous fission. The experiments with heavy radioactive beams aim at excitingmore » the beam nuclei by pick-up or transfer a neutron or a proton from a light target like 13C, 9Be, 11B or 14N .For these binary-reaction studies the Phoswich Wall detector system is essential. It is based on four multi-anode photomultiplier tubes on which CsI and thin fast-timing plastic scintillators are attached. Their signals are digitized with a high density microchip system.« less

Structure and dynamics of complex liquid water: Molecular dynamics simulation

NASA Astrophysics Data System (ADS)

S, Indrajith V.; Natesan, Baskaran

2015-06-01

We have carried out detailed structure and dynamical studies of complex liquid water using molecular dynamics simulations. Three different model potentials, namely, TIP3P, TIP4P and SPC-E have been used in the simulations, in order to arrive at the best possible potential function that could reproduce the structure of experimental bulk water. All the simulations were performed in the NVE micro canonical ensemble using LAMMPS. The radial distribution functions, gOO, gOH and gHH and the self diffusion coefficient, Ds, were calculated for all three models. We conclude from our results that the structure and dynamical parameters obtained for SPC-E model matched well with the experimental values, suggesting that among the models studied here, the SPC-E model gives the best structure and dynamics of bulk water.

Simulation of plasma double-layer structures

NASA Technical Reports Server (NTRS)

Borovsky, J. E.; Joyce, G.

1982-01-01

Electrostatic plasma double layers are numerically simulated by means of a magnetized 2 1/2 dimensional particle in cell method. The investigation of planar double layers indicates that these one dimensional potential structures are susceptible to periodic disruption by instabilities in the low potential plasmas. Only a slight increase in the double layer thickness with an increase in its obliqueness to the magnetic field is observed. Weak magnetization results in the double layer electric field alignment of accelerated particles and strong magnetization results in their magnetic field alignment. The numerical simulations of spatially periodic two dimensional double layers also exhibit cyclical instability. A morphological invariance in two dimensional double layers with respect to the degree of magnetization implies that the potential structures scale with Debye lengths rather than with gyroradii. Electron beam excited electrostatic electron cyclotron waves and (ion beam driven) solitary waves are present in the plasmas adjacent to the double layers.

Linking Nuclear Reactions and Nuclear Structure on the Way to the Drip Line

NASA Astrophysics Data System (ADS)

Dickhoff, Willem

2012-10-01

The present understanding of the role of short- and long-range physics in determining proton properties near the Fermi energy for stable closed-shell nuclei has relied on data from the (e,e'p) reaction. Hadronic tools to extract such spectroscopic information have been hampered by the lack of a consistent reaction description that provides unambiguous and undisputed results. The dispersive optical model (DOM), originally conceived by Claude Mahaux, provides a unified description of both elastic nucleon scattering and structure information related to single-particle properties below the Fermi energy. The DOM provides the starting point to provide a framework in which nuclear reactions and structure data can be analyzed consistently to provide unambiguous spectroscopic information including its asymmetry dependence. Recent extensions of this approach include the treatment of non-locality to describe experimental data like the nuclear charge density based on information of the spectral density below the Fermi energy, the application of the DOM ingredients to the description of transfer reactions, a comparison of the microscopic content of the nucleon self-energy based on Faddeev-RPA calculations emphasizing long-range correlations with DOM potentials, and a study of the relation between a self-energy which includes the effect of short-range correlations with DOM potentials. The most recent Dom implementation currently in progress abandons the constraint of local potentials completely to allow an accurate description of various properties of the nuclear ground state.

Molecular and Structural Traits of Insulin Receptor Substrate 1/LC3 Nuclear Structures and Their Role in Autophagy Control and Tumor Cell Survival.

PubMed

Lassak, Adam; Dean, Mathew; Wyczechowska, Dorota; Wilk, Anna; Marrero, Luis; Trillo-Tinoco, Jimena; Boulares, A Hamid; Sarkaria, Jann N; Del Valle, Luis; Peruzzi, Francesca; Ochoa, Augusto; Reiss, Krzysztof

2018-05-15

Insulin receptor substrate 1 (IRS-1) is a common cytosolic adaptor molecule involved in signal transduction from insulin and insulin-like growth factor I (IGF-I) receptors. IRS-1 can also be found in the nucleus. We report here a new finding of unique IRS-1 nuclear structures, which we observed initially in glioblastoma biopsy specimens and glioblastoma xenografts. These nuclear structures can be reproduced in vitro by the ectopic expression of IRS-1 cDNA cloned in frame with the nuclear localization signal (NLS-IRS-1). In these structures, IRS-1 localizes at the periphery, while the center harbors a key autophagy protein, LC3. These new nuclear structures are highly dynamic, rapidly exchange IRS-1 molecules with the surrounding nucleoplasm, disassemble during mitosis, and require a growth stimulus for their reassembly and maintenance. In tumor cells engineered to express NLS-IRS-1, the IRS-1/LC3 nuclear structures repress autophagy induced by either amino acid starvation or rapamycin treatment. In this process, IRS-1 nuclear structures sequester LC3 inside the nucleus, possibly preventing its cytosolic translocation and the formation of new autophagosomes. This novel mechanism provides a quick and reversible way of inhibiting autophagy, which could counteract autophagy-induced cancer cell death under severe stress, including anticancer therapies. Copyright © 2018 American Society for Microbiology.

Nuclear Quadrupole Moments and Nuclear Shell Structure

DOE R&D Accomplishments Database

Townes, C. H.; Foley, H. M.; Low, W.

1950-06-23

Describes a simple model, based on nuclear shell considerations, which leads to the proper behavior of known nuclear quadrupole moments, although predictions of the magnitudes of some quadrupole moments are seriously in error.

An Ultrastable Heterobimetallic Uranium(IV)/Vanadium(III) Solid Compound Protected by a Redox-Active Phosphite Ligand: Crystal Structure, Oxidative Dissolution, and First-Principles Simulation.

PubMed

Gui, Daxiang; Dai, Xing; Zheng, Tao; Wang, Xiangxiang; Silver, Mark A; Chen, Lanhua; Zhang, Chao; Diwu, Juan; Zhou, Ruhong; Chai, Zhifang; Wang, Shuao

2018-02-05

The first heterobimetallic uranium(IV)/vanadium(III) phosphite compound, Na 2 UV 2 (HPO 3 ) 6 (denoted as UVP), was synthesized via an in situ redox-active hydrothermal reaction. It exhibits superior hydrolytic and antioxidant stability compared to the majority of structures containing low-valent uranium or vanadium, further elucidated by first-principles simulations, and therefore shows potential applications in nuclear waste management.

Online Monitoring of Concrete Structures in Nuclear Power Plants: Interim Report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mahadevan, Sankaran; Cai, Guowei; Agarwal, Vivek

The existing fleet of nuclear power plants in the United States have initial operating licenses of 40 years, and many of these plants have applied for and received license extensions. As plant structures, systems, and components age, their useful life—considering both structural integrity and performance—is reduced as a result of deterioration of the materials. Assessment and management of aging concrete structures in nuclear plants require a more systematic approach than simple reliance on existing code-based design margins of safety. Structural health monitoring is required to produce actionable information regarding structural integrity that supports operational and maintenance decisions. The online monitoringmore » of concrete structures project conducted under the Advanced Instrumentation, Information, and Control Technologies Pathway of the Light Water Reactor Sustainability program at Idaho National Laboratory is seeking to develop and demonstrate capabilities for concrete structures health monitoring. Through this research project, several national laboratories and Vanderbilt University propose to develop a framework of research activities for the health monitoring of nuclear power plant concrete structures that includes the integration of four elements—damage modeling, monitoring, data analytics, and uncertainty quantification. This report briefly discusses activities in this project during October-December, 2014. The most significant activity during this period was the organizing of a two-day workshop on research needs in online monitoring of concrete structures, hosted by Vanderbilt University in November 2014. Thirty invitees from academia, industry and government participated in the workshop. The presentations and discussions at the workshop surveyed current activities related to concrete structures deterioration modeling and monitoring, and identified the challenges, knowledge gaps, and opportunities for advancing the state of the art; these

Functional Annotation of Ion Channel Structures by Molecular Simulation.

PubMed

Trick, Jemma L; Chelvaniththilan, Sivapalan; Klesse, Gianni; Aryal, Prafulla; Wallace, E Jayne; Tucker, Stephen J; Sansom, Mark S P

2016-12-06

Ion channels play key roles in cell membranes, and recent advances are yielding an increasing number of structures. However, their functional relevance is often unclear and better tools are required for their functional annotation. In sub-nanometer pores such as ion channels, hydrophobic gating has been shown to promote dewetting to produce a functionally closed (i.e., non-conductive) state. Using the serotonin receptor (5-HT 3 R) structure as an example, we demonstrate the use of molecular dynamics to aid the functional annotation of channel structures via simulation of the behavior of water within the pore. Three increasingly complex simulation analyses are described: water equilibrium densities; single-ion free-energy profiles; and computational electrophysiology. All three approaches correctly predict the 5-HT 3 R crystal structure to represent a functionally closed (i.e., non-conductive) state. We also illustrate the application of water equilibrium density simulations to annotate different conformational states of a glycine receptor. Copyright © 2016 The Authors. Published by Elsevier Ltd.. All rights reserved.

PREFACE: New nuclear structure phenomena in the vicinity of closed shells

NASA Astrophysics Data System (ADS)

Johnson, A.; Wyss, R.

1995-01-01

The proceedings of the international symposium on "New Nuclear Structure Phenomena in the Vicinity of Closed Shells - SELMA 94", held in Stockholm, Uppsala and on the Baltic Sea from Aug. 30 - Sep. 3 are collected in this volume. Since almost 40% of the session time was kept open for discussions, it is difficult to give full justice to the character of the meeting in a written report. However, since also many posters are presented in this volume, we hope that some of the flavour of this lively symposium will pass onto the reader. We have chosen to group related contributions in order to facilitate the reading. Several articles, though, may fit into several categories. With the event of large detector arrays there has been a tremendous development in the field of nuclear spectroscopy. The discovery of super-deformation has been followed by detailed spectroscopy in the second well. Hence, the concept of shell closure is reinterpreted in general terms, involving shapes different from spherical. Close to the drip lines, we expect new shells and new structure effects to emerge. Loosely bound neutrons may form a new state of nuclear matter. The regions of the nuclear chart far from the line of stability can be explored in the future by means of radioactive ion beams. New structure effects, that one might encounter far from the line of stability was one of the themes of this conference. The strong impact of the nuclear shell model is also evident in other branches of physics, like the structure of metal-clusters. Special attention was paid to the Sn-isotopes. In the Sn-isotopic chain, spectroscopic measurements are extending beyond the doubly-magic nucleus 132Sn. Large efforts have recently been made to study nuclei in the vicinity of the doubly-magic nucleus 100Sn, the other extreme end of the chain. Spectroscopic data on 100Sn would open the entire shell for nuclear structure studies, ranging over a number of 32 neutrons. During the organization of this meeting, the

Spatial epigenetics: linking nuclear structure and function in higher eukaryotes.

PubMed

Jackson, Dean A

2010-09-20

Eukaryotic cells are defined by the genetic information that is stored in their DNA. To function, this genetic information must be decoded. In doing this, the information encoded in DNA is copied first into RNA, during RNA transcription. Primary RNA transcripts are generated within transcription factories, where they are also processed into mature mRNAs, which then pass to the cytoplasm. In the cytoplasm these mRNAs can finally be translated into protein in order to express the genetic information as a functional product. With only rare exceptions, the cells of an individual multicellular eukaryote contain identical genetic information. However, as different genes must be expressed in different cell types to define the structure and function of individual tissues, it is clear that mechanisms must have evolved to regulate gene expression. In higher eukaryotes, mechanisms that regulate the interaction of DNA with the sites where nuclear functions are performed provide one such layer of regulation. In this chapter, I evaluate how a detailed understanding of nuclear structure and chromatin dynamics are beginning to reveal how spatial mechanisms link chromatin structure and function. As these mechanisms operate to modulate the genetic information in DNA, the regulation of chromatin function by nuclear architecture defines the concept of 'spatial epigenetics'.

Complete event simulations of nuclear fission

NASA Astrophysics Data System (ADS)

Vogt, Ramona

2015-10-01

For many years, the state of the art for treating fission in radiation transport codes has involved sampling from average distributions. In these average fission models energy is not explicitly conserved and everything is uncorrelated because all particles are emitted independently. However, in a true fission event, the energies, momenta and multiplicities of the emitted particles are correlated. Such correlations are interesting for many modern applications. Event-by-event generation of complete fission events makes it possible to retain the kinematic information for all particles emitted: the fission products as well as prompt neutrons and photons. It is therefore possible to extract any desired correlation observables. Complete event simulations can be included in general Monte Carlo transport codes. We describe the general functionality of currently available fission event generators and compare results for several important observables. This work was performed under the auspices of the US DOE by LLNL, Contract DE-AC52-07NA27344. We acknowledge support of the Office of Defense Nuclear Nonproliferation Research and Development in DOE/NNSA.

Science Based Human Reliability Analysis: Using Digital Nuclear Power Plant Simulators for Human Reliability Research

NASA Astrophysics Data System (ADS)

Shirley, Rachel Elizabeth

Nuclear power plant (NPP) simulators are proliferating in academic research institutions and national laboratories in response to the availability of affordable, digital simulator platforms. Accompanying the new research facilities is a renewed interest in using data collected in NPP simulators for Human Reliability Analysis (HRA) research. An experiment conducted in The Ohio State University (OSU) NPP Simulator Facility develops data collection methods and analytical tools to improve use of simulator data in HRA. In the pilot experiment, student operators respond to design basis accidents in the OSU NPP Simulator Facility. Thirty-three undergraduate and graduate engineering students participated in the research. Following each accident scenario, student operators completed a survey about perceived simulator biases and watched a video of the scenario. During the video, they periodically recorded their perceived strength of significant Performance Shaping Factors (PSFs) such as Stress. This dissertation reviews three aspects of simulator-based research using the data collected in the OSU NPP Simulator Facility: First, a qualitative comparison of student operator performance to computer simulations of expected operator performance generated by the Information Decision Action Crew (IDAC) HRA method. Areas of comparison include procedure steps, timing of operator actions, and PSFs. Second, development of a quantitative model of the simulator bias introduced by the simulator environment. Two types of bias are defined: Environmental Bias and Motivational Bias. This research examines Motivational Bias--that is, the effect of the simulator environment on an operator's motivations, goals, and priorities. A bias causal map is introduced to model motivational bias interactions in the OSU experiment. Data collected in the OSU NPP Simulator Facility are analyzed using Structural Equation Modeling (SEM). Data include crew characteristics, operator surveys, and time to recognize

Nucleoporins as components of the nuclear pore complex core structure and Tpr as the architectural element of the nuclear basket.

PubMed

Krull, Sandra; Thyberg, Johan; Björkroth, Birgitta; Rackwitz, Hans-Richard; Cordes, Volker C

2004-09-01

The vertebrate nuclear pore complex (NPC) is a macromolecular assembly of protein subcomplexes forming a structure of eightfold radial symmetry. The NPC core consists of globular subunits sandwiched between two coaxial ring-like structures of which the ring facing the nuclear interior is capped by a fibrous structure called the nuclear basket. By postembedding immunoelectron microscopy, we have mapped the positions of several human NPC proteins relative to the NPC core and its associated basket, including Nup93, Nup96, Nup98, Nup107, Nup153, Nup205, and the coiled coil-dominated 267-kDa protein Tpr. To further assess their contributions to NPC and basket architecture, the genes encoding Nup93, Nup96, Nup107, and Nup205 were posttranscriptionally silenced by RNA interference (RNAi) in HeLa cells, complementing recent RNAi experiments on Nup153 and Tpr. We show that Nup96 and Nup107 are core elements of the NPC proper that are essential for NPC assembly and docking of Nup153 and Tpr to the NPC. Nup93 and Nup205 are other NPC core elements that are important for long-term maintenance of NPCs but initially dispensable for the anchoring of Nup153 and Tpr. Immunogold-labeling for Nup98 also results in preferential labeling of NPC core regions, whereas Nup153 is shown to bind via its amino-terminal domain to the nuclear coaxial ring linking the NPC core structures and Tpr. The position of Tpr in turn is shown to coincide with that of the nuclear basket, with different Tpr protein domains corresponding to distinct basket segments. We propose a model in which Tpr constitutes the central architectural element that forms the scaffold of the nuclear basket.

Geoelectrical monitoring of simulated subsurface leakage to support high-hazard nuclear decommissioning at the Sellafield Site, UK.

PubMed

Kuras, Oliver; Wilkinson, Paul B; Meldrum, Philip I; Oxby, Lucy S; Uhlemann, Sebastian; Chambers, Jonathan E; Binley, Andrew; Graham, James; Smith, Nicholas T; Atherton, Nick

2016-10-01

A full-scale field experiment applying 4D (3D time-lapse) cross-borehole Electrical Resistivity Tomography (ERT) to the monitoring of simulated subsurface leakage was undertaken at a legacy nuclear waste silo at the Sellafield Site, UK. The experiment constituted the first application of geoelectrical monitoring in support of decommissioning work at a UK nuclear licensed site. Images of resistivity changes occurring since a baseline date prior to the simulated leaks revealed likely preferential pathways of silo liquor simulant flow in the vadose zone and upper groundwater system. Geophysical evidence was found to be compatible with historic contamination detected in permeable facies in sediment cores retrieved from the ERT boreholes. Results indicate that laterally discontinuous till units forming localized hydraulic barriers substantially affect flow patterns and contaminant transport in the shallow subsurface at Sellafield. We conclude that only geophysical imaging of the kind presented here has the potential to provide the detailed spatial and temporal information at the (sub-)meter scale needed to reduce the uncertainty in models of subsurface processes at nuclear sites. Copyright © 2016 British Geological Survey, NERC. Published by Elsevier B.V. All rights reserved.

Electric heater for nuclear fuel rod simulators

DOEpatents

McCulloch, Reginald W.; Morgan, Jr., Chester S.; Dial, Ralph E.

1982-01-01

The present invention is directed to an electric cartridge-type heater for use as a simulator for a nuclear fuel pin in reactor studies. The heater comprises an elongated cylindrical housing containing a longitudinally extending helically wound heating element with the heating element radially inwardly separated from the housing. Crushed cold-pressed preforms of boron nitride electrically insulate the heating element from the housing while providing good thermal conductivity. Crushed cold-pressed preforms of magnesia or a magnesia-15 percent boron nitride mixture are disposed in the cavity of the helical heating element. The coefficient of thermal expansion of the magnesia or the magnesia-boron nitride mixture is higher than that of the boron nitride disposed about the heating element for urging the boron nitride radially outwardly against the housing during elevated temperatures to assure adequate thermal contact between the housing and the boron nitride.

Comprehensive analysis of the dynamic structure of nuclear localization signals.

PubMed

Yamagishi, Ryosuke; Okuyama, Takahide; Oba, Shuntaro; Shimada, Jiro; Chaen, Shigeru; Kaneko, Hiroki

2015-12-01

Most transcription and epigenetic factors in eukaryotic cells have nuclear localization signals (NLSs) and are transported to the nucleus by nuclear transport proteins. Understanding the features of NLSs and the mechanisms of nuclear transport might help understand gene expression regulation, somatic cell reprogramming, thus leading to the treatment of diseases associated with abnormal gene expression. Although many studies analyzed the amino acid sequence of NLSs, few studies investigated their three-dimensional structure. Therefore, we conducted a statistical investigation of the dynamic structure of NLSs by extracting the conformation of these sequences from proteins examined by X-ray crystallography and using a quantity defined as conformational determination rate (a ratio between the number of amino acids determining the conformation and the number of all amino acids included in a certain region). We found that determining the conformation of NLSs is more difficult than determining the conformation of other regions and that NLSs may tend to form more heteropolymers than monomers. Therefore, these findings strongly suggest that NLSs are intrinsically disordered regions.

Structured light imaging system for structural and optical characterization of 3D tissue-simulating phantoms

NASA Astrophysics Data System (ADS)

Liu, Songde; Smith, Zach; Xu, Ronald X.

2016-10-01

There is a pressing need for a phantom standard to calibrate medical optical devices. However, 3D printing of tissue-simulating phantom standard is challenged by lacking of appropriate methods to characterize and reproduce surface topography and optical properties accurately. We have developed a structured light imaging system to characterize surface topography and optical properties (absorption coefficient and reduced scattering coefficient) of 3D tissue-simulating phantoms. The system consisted of a hyperspectral light source, a digital light projector (DLP), a CMOS camera, two polarizers, a rotational stage, a translation stage, a motion controller, and a personal computer. Tissue-simulating phantoms with different structural and optical properties were characterized by the proposed imaging system and validated by a standard integrating sphere system. The experimental results showed that the proposed system was able to achieve pixel-level optical properties with a percentage error of less than 11% for absorption coefficient and less than 7% for reduced scattering coefficient for phantoms without surface curvature. In the meanwhile, 3D topographic profile of the phantom can be effectively reconstructed with an accuracy of less than 1% deviation error. Our study demonstrated that the proposed structured light imaging system has the potential to characterize structural profile and optical properties of 3D tissue-simulating phantoms.

Validation of Molecular Dynamics Simulations for Prediction of Three-Dimensional Structures of Small Proteins.

PubMed

Kato, Koichi; Nakayoshi, Tomoki; Fukuyoshi, Shuichi; Kurimoto, Eiji; Oda, Akifumi

2017-10-12

Although various higher-order protein structure prediction methods have been developed, almost all of them were developed based on the three-dimensional (3D) structure information of known proteins. Here we predicted the short protein structures by molecular dynamics (MD) simulations in which only Newton's equations of motion were used and 3D structural information of known proteins was not required. To evaluate the ability of MD simulationto predict protein structures, we calculated seven short test protein (10-46 residues) in the denatured state and compared their predicted and experimental structures. The predicted structure for Trp-cage (20 residues) was close to the experimental structure by 200-ns MD simulation. For proteins shorter or longer than Trp-cage, root-mean square deviation values were larger than those for Trp-cage. However, secondary structures could be reproduced by MD simulations for proteins with 10-34 residues. Simulations by replica exchange MD were performed, but the results were similar to those from normal MD simulations. These results suggest that normal MD simulations can roughly predict short protein structures and 200-ns simulations are frequently sufficient for estimating the secondary structures of protein (approximately 20 residues). Structural prediction method using only fundamental physical laws are useful for investigating non-natural proteins, such as primitive proteins and artificial proteins for peptide-based drug delivery systems.

On the unification of nuclear-structure theory: A response to Bortignon and Broglia

NASA Astrophysics Data System (ADS)

Cook, Norman D.

2016-09-01

Nuclear-structure theory is unusual among the diverse fields of quantum physics. Although it provides a coherent description of all known isotopes on the basis of a quantum-mechanical understanding of nucleon states, nevertheless, in the absence of a fundamental theory of the nuclear force acting between nucleons, the prediction of all ground-state and excited-state nuclear binding energies is inherently semi-empirical. I suggest that progress can be made by returning to the foundational work of Eugene Wigner from 1937, where the mathematical symmetries of nucleon states were first defined. Those symmetries were later successfully exploited in the development of the independent-particle model ( IPM ˜ shell model , but the geometrical implications noted by Wigner were neglected. Here I review how the quantum-mechanical, but remarkably easy-to-understand geometrical interpretation of the IPM provides constraints on the parametrization of the nuclear force. The proposed "geometrical IPM" indicates a way forward toward the unification of nuclear-structure theory that Bortignon and Broglia have called for.

Analysis, preliminary design and simulation systems for control-structure interaction problems

NASA Technical Reports Server (NTRS)

Park, K. C.; Alvin, Kenneth F.

1991-01-01

Software aspects of control-structure interaction (CSI) analysis are discussed. The following subject areas are covered: (1) implementation of a partitioned algorithm for simulation of large CSI problems; (2) second-order discrete Kalman filtering equations for CSI simulations; and (3) parallel computations and control of adaptive structures.

Simulation of differential die-away instrument’s response to asymmetrically burned spent nuclear fuel

DOE PAGES

Martinik, Tomas; Henzl, Vladimir; Grape, Sophie; ...

2015-03-04

Here, previous simulation studies of Differential Die–Away (DDA) instrument’s response to active interrogation of spent nuclear fuel from a pressurized water reactor (PWR) yielded promising results in terms of its capability to accurately measure or estimate basic spent fuel assembly (SFA) characteristics, such as multiplication, initial enrichment (IE) and burn-up (BU) as well as the total plutonium content. These studies were however performed only for a subset of idealized SFAs with a symmetric BU with respect to its longitudinal axis. Therefore, to complement the previous results, additional simulations have been performed of the DDA instrument’s response to interrogation of asymmetricallymore » burned spent nuclear fuel in order to determine whether detailed assay of SFAs from all 4 sides will be necessary in real life applications or whether a cost and time saving single sided assay could be used to achieve results of similar quality as previously reported in case of symmetrically burned SFAs.« less

Simulation of differential die-away instrument’s response to asymmetrically burned spent nuclear fuel

DOE Office of Scientific and Technical Information (OSTI.GOV)

Martinik, Tomas; Henzl, Vladimir; Grape, Sophie

Here, previous simulation studies of Differential Die–Away (DDA) instrument’s response to active interrogation of spent nuclear fuel from a pressurized water reactor (PWR) yielded promising results in terms of its capability to accurately measure or estimate basic spent fuel assembly (SFA) characteristics, such as multiplication, initial enrichment (IE) and burn-up (BU) as well as the total plutonium content. These studies were however performed only for a subset of idealized SFAs with a symmetric BU with respect to its longitudinal axis. Therefore, to complement the previous results, additional simulations have been performed of the DDA instrument’s response to interrogation of asymmetricallymore » burned spent nuclear fuel in order to determine whether detailed assay of SFAs from all 4 sides will be necessary in real life applications or whether a cost and time saving single sided assay could be used to achieve results of similar quality as previously reported in case of symmetrically burned SFAs.« less

Unique aspects of the structure and dynamics of elementary Iβ cellulose microfibrils revealed by computational simulations.

PubMed

Oehme, Daniel P; Downton, Matthew T; Doblin, Monika S; Wagner, John; Gidley, Michael J; Bacic, Antony

2015-05-01

The question of how many chains an elementary cellulose microfibril contains is critical to understanding the molecular mechanism(s) of cellulose biosynthesis and regulation. Given the hexagonal nature of the cellulose synthase rosette, it is assumed that the number of chains must be a multiple of six. We present molecular dynamics simulations on three different models of Iβ cellulose microfibrils, 18, 24, and 36 chains, to investigate their structure and dynamics in a hydrated environment. The 36-chain model stays in a conformational space that is very similar to the initial crystalline phase, while the 18- and 24-chain models sample a conformational space different from the crystalline structure yet similar to conformations observed in recent high-temperature molecular dynamics simulations. Major differences in the conformations sampled between the different models result from changes to the tilt of chains in different layers, specifically a second stage of tilt, increased rotation about the O2-C2 dihedral, and a greater sampling of non-TG exocyclic conformations, particularly the GG conformation in center layers and GT conformation in solvent-exposed exocyclic groups. With a reinterpretation of nuclear magnetic resonance data, specifically for contributions made to the C6 peak, data from the simulations suggest that the 18- and 24-chain structures are more viable models for an elementary cellulose microfibril, which also correlates with recent scattering and diffraction experimental data. These data inform biochemical and molecular studies that must explain how a six-particle cellulose synthase complex rosette synthesizes microfibrils likely comprised of either 18 or 24 chains. © 2015 American Society of Plant Biologists. All Rights Reserved.

Deconvoluting Protein (Un)folding Structural Ensembles Using X-Ray Scattering, Nuclear Magnetic Resonance Spectroscopy and Molecular Dynamics Simulation

PubMed Central

Nasedkin, Alexandr; Marcellini, Moreno; Religa, Tomasz L.; Freund, Stefan M.; Menzel, Andreas; Fersht, Alan R.; Jemth, Per; van der Spoel, David; Davidsson, Jan

2015-01-01

The folding and unfolding of protein domains is an apparently cooperative process, but transient intermediates have been detected in some cases. Such (un)folding intermediates are challenging to investigate structurally as they are typically not long-lived and their role in the (un)folding reaction has often been questioned. One of the most well studied (un)folding pathways is that of Drosophila melanogaster Engrailed homeodomain (EnHD): this 61-residue protein forms a three helix bundle in the native state and folds via a helical intermediate. Here we used molecular dynamics simulations to derive sample conformations of EnHD in the native, intermediate, and unfolded states and selected the relevant structural clusters by comparing to small/wide angle X-ray scattering data at four different temperatures. The results are corroborated using residual dipolar couplings determined by NMR spectroscopy. Our results agree well with the previously proposed (un)folding pathway. However, they also suggest that the fully unfolded state is present at a low fraction throughout the investigated temperature interval, and that the (un)folding intermediate is highly populated at the thermal midpoint in line with the view that this intermediate can be regarded to be the denatured state under physiological conditions. Further, the combination of ensemble structural techniques with MD allows for determination of structures and populations of multiple interconverting structures in solution. PMID:25946337

Deconvoluting Protein (Un)folding Structural Ensembles Using X-Ray Scattering, Nuclear Magnetic Resonance Spectroscopy and Molecular Dynamics Simulation.

PubMed

Nasedkin, Alexandr; Marcellini, Moreno; Religa, Tomasz L; Freund, Stefan M; Menzel, Andreas; Fersht, Alan R; Jemth, Per; van der Spoel, David; Davidsson, Jan

2015-01-01

The folding and unfolding of protein domains is an apparently cooperative process, but transient intermediates have been detected in some cases. Such (un)folding intermediates are challenging to investigate structurally as they are typically not long-lived and their role in the (un)folding reaction has often been questioned. One of the most well studied (un)folding pathways is that of Drosophila melanogaster Engrailed homeodomain (EnHD): this 61-residue protein forms a three helix bundle in the native state and folds via a helical intermediate. Here we used molecular dynamics simulations to derive sample conformations of EnHD in the native, intermediate, and unfolded states and selected the relevant structural clusters by comparing to small/wide angle X-ray scattering data at four different temperatures. The results are corroborated using residual dipolar couplings determined by NMR spectroscopy. Our results agree well with the previously proposed (un)folding pathway. However, they also suggest that the fully unfolded state is present at a low fraction throughout the investigated temperature interval, and that the (un)folding intermediate is highly populated at the thermal midpoint in line with the view that this intermediate can be regarded to be the denatured state under physiological conditions. Further, the combination of ensemble structural techniques with MD allows for determination of structures and populations of multiple interconverting structures in solution.

Passive cooling system for nuclear reactor containment structure

DOEpatents

Gou, Perng-Fei; Wade, Gentry E.

1989-01-01

A passive cooling system for the contaminant structure of a nuclear reactor plant providing protection against overpressure within the containment attributable to inadvertent leakage or rupture of the system components. The cooling system utilizes natural convection for transferring heat imbalances and enables the discharge of irradiation free thermal energy to the atmosphere for heat disposal from the system.

Simulation of Aircraft Engine Blade-Out Structural Dynamics. Revised

NASA Technical Reports Server (NTRS)

Lawrence, Charles; Carney, Kelly; Gallardo, Vicente

2001-01-01

A primary concern of aircraft structure designers is the accurate simulation of the blade-out event and the subsequent windmilling of the engine. Reliable simulations of the blade-out event are required to insure structural integrity during flight as well as to guarantee successful blade-out certification testing. The system simulation includes the lost blade loadings and the interactions between the rotating turbomachinery and the remaining aircraft structural components. General-purpose finite element structural analysis codes such as MSC NASTRAN are typically used and special provisions are made to include transient effects from the blade loss and rotational effects resulting from the engine's turbomachinery. The present study provides the equations of motion for rotordynamic response including the effect of spooldown speed and rotor unbalance and examines the effects of these terms on a cantilevered rotor. The effect of spooldown speed is found to be greater with increasing spooldown rate. The parametric term resulting from the mass unbalance has a more significant effect on the rotordynamic response than does the spooldown term. The parametric term affects both the peak amplitudes as well as the resonant frequencies of the rotor.

Instructional support and implementation structure during elementary teachers' science education simulation use

NASA Astrophysics Data System (ADS)

Gonczi, Amanda L.; Chiu, Jennifer L.; Maeng, Jennifer L.; Bell, Randy L.

2016-07-01

This investigation sought to identify patterns in elementary science teachers' computer simulation use, particularly implementation structures and instructional supports commonly employed by teachers. Data included video-recorded science lessons of 96 elementary teachers who used computer simulations in one or more science lessons. Results indicated teachers used a one-to-one student-to-computer ratio most often either during class-wide individual computer use or during a rotating station structure. Worksheets, general support, and peer collaboration were the most common forms of instructional support. The least common instructional support forms included lesson pacing, initial play, and a closure discussion. Students' simulation use was supported in the fewest ways during a rotating station structure. Results suggest that simulation professional development with elementary teachers needs to explicitly focus on implementation structures and instructional support to enhance participants' pedagogical knowledge and improve instructional simulation use. In addition, research is needed to provide theoretical explanations for the observed patterns that should subsequently be addressed in supporting teachers' instructional simulation use during professional development or in teacher preparation programs.

Density functional calculations on structural materials for nuclear energy applications and functional materials for photovoltaic energy applications (abstract only).

PubMed

Domain, C; Olsson, P; Becquart, C S; Legris, A; Guillemoles, J F

2008-02-13

Ab initio density functional theory calculations are carried out in order to predict the evolution of structural materials under aggressive working conditions such as cases with exposure to corrosion and irradiation, as well as to predict and investigate the properties of functional materials for photovoltaic energy applications. Structural metallic materials used in nuclear facilities are subjected to irradiation which induces the creation of large amounts of point defects. These defects interact with each other as well as with the different elements constituting the alloys, which leads to modifications of the microstructure and the mechanical properties. VASP (Vienna Ab initio Simulation Package) has been used to determine the properties of point defect clusters and also those of extended defects such as dislocations. The resulting quantities, such as interaction energies and migration energies, are used in larger scale simulation methods in order to build predictive tools. For photovoltaic energy applications, ab initio calculations are used in order to search for new semiconductors and possible element substitutions for existing ones in order to improve their efficiency.

Numerical Simulations of Single Flow Element in a Nuclear Thermal Thrust Chamber

NASA Technical Reports Server (NTRS)

Cheng, Gary; Ito, Yasushi; Ross, Doug; Chen, Yen-Sen; Wang, Ten-See

2007-01-01

The objective of this effort is to develop an efficient and accurate computational methodology to predict both detailed and global thermo-fluid environments of a single now element in a hypothetical solid-core nuclear thermal thrust chamber assembly, Several numerical and multi-physics thermo-fluid models, such as chemical reactions, turbulence, conjugate heat transfer, porosity, and power generation, were incorporated into an unstructured-grid, pressure-based computational fluid dynamics solver. The numerical simulations of a single now element provide a detailed thermo-fluid environment for thermal stress estimation and insight for possible occurrence of mid-section corrosion. In addition, detailed conjugate heat transfer simulations were employed to develop the porosity models for efficient pressure drop and thermal load calculations.

CABS-flex: Server for fast simulation of protein structure fluctuations.

PubMed

Jamroz, Michal; Kolinski, Andrzej; Kmiecik, Sebastian

2013-07-01

The CABS-flex server (http://biocomp.chem.uw.edu.pl/CABSflex) implements CABS-model-based protocol for the fast simulations of near-native dynamics of globular proteins. In this application, the CABS model was shown to be a computationally efficient alternative to all-atom molecular dynamics--a classical simulation approach. The simulation method has been validated on a large set of molecular dynamics simulation data. Using a single input (user-provided file in PDB format), the CABS-flex server outputs an ensemble of protein models (in all-atom PDB format) reflecting the flexibility of the input structure, together with the accompanying analysis (residue mean-square-fluctuation profile and others). The ensemble of predicted models can be used in structure-based studies of protein functions and interactions.

Fluid, solid and fluid-structure interaction simulations on patient-based abdominal aortic aneurysm models.

PubMed

Kelly, Sinead; O'Rourke, Malachy

2012-04-01

This article describes the use of fluid, solid and fluid-structure interaction simulations on three patient-based abdominal aortic aneurysm geometries. All simulations were carried out using OpenFOAM, which uses the finite volume method to solve both fluid and solid equations. Initially a fluid-only simulation was carried out on a single patient-based geometry and results from this simulation were compared with experimental results. There was good qualitative and quantitative agreement between the experimental and numerical results, suggesting that OpenFOAM is capable of predicting the main features of unsteady flow through a complex patient-based abdominal aortic aneurysm geometry. The intraluminal thrombus and arterial wall were then included, and solid stress and fluid-structure interaction simulations were performed on this, and two other patient-based abdominal aortic aneurysm geometries. It was found that the solid stress simulations resulted in an under-estimation of the maximum stress by up to 5.9% when compared with the fluid-structure interaction simulations. In the fluid-structure interaction simulations, flow induced pressure within the aneurysm was found to be up to 4.8% higher than the value of peak systolic pressure imposed in the solid stress simulations, which is likely to be the cause of the variation in the stress results. In comparing the results from the initial fluid-only simulation with results from the fluid-structure interaction simulation on the same patient, it was found that wall shear stress values varied by up to 35% between the two simulation methods. It was concluded that solid stress simulations are adequate to predict the maximum stress in an aneurysm wall, while fluid-structure interaction simulations should be performed if accurate prediction of the fluid wall shear stress is necessary. Therefore, the decision to perform fluid-structure interaction simulations should be based on the particular variables of interest in a given

Development of the simulation system {open_quotes}IMPACT{close_quotes} for analysis of nuclear power plant severe accidents

DOE Office of Scientific and Technical Information (OSTI.GOV)

Naitoh, Masanori; Ujita, Hiroshi; Nagumo, Hiroichi

1997-07-01

The Nuclear Power Engineering Corporation (NUPEC) has initiated a long-term program to develop the simulation system {open_quotes}IMPACT{close_quotes} for analysis of hypothetical severe accidents in nuclear power plants. IMPACT employs advanced methods of physical modeling and numerical computation, and can simulate a wide spectrum of senarios ranging from normal operation to hypothetical, beyond-design-basis-accident events. Designed as a large-scale system of interconnected, hierarchical modules, IMPACT`s distinguishing features include mechanistic models based on first principles and high speed simulation on parallel processing computers. The present plan is a ten-year program starting from 1993, consisting of the initial one-year of preparatory work followed bymore » three technical phases: Phase-1 for development of a prototype system; Phase-2 for completion of the simulation system, incorporating new achievements from basic studies; and Phase-3 for refinement through extensive verification and validation against test results and available real plant data.« less

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

DOE PAGES

Ceriotti, Michele; Fang, Wei; Kusalik, Peter G.; ...

2016-04-06

Nuclear quantum effects influence the structure and dynamics of hydrogen bonded systems, such as water, which impacts their observed properties with widely varying magnitudes. This review highlights the recent significant developments in the experiment, theory and simulation of nuclear quantum effects in water. Novel experimental techniques, such as deep inelastic neutron scattering, now provide a detailed view of the role of nuclear quantum effects in water’s properties. These have been combined with theoretical developments such as the introduction of the competing quantum effects principle that allows the subtle interplay of water’s quantum effects and their manifestation in experimental observables tomore » be explained. We discuss how this principle has recently been used to explain the apparent dichotomy in water’s isotope effects, which can range from very large to almost nonexistent depending on the property and conditions. We then review the latest major developments in simulation algorithms and theory that have enabled the efficient inclusion of nuclear quantum effects in molecular simulations, permitting their combination with on-the-fly evaluation of the potential energy surface using electronic structure theory. Finally, we identify current challenges and future opportunities in the area.« less

Simulating Porous Magnetite Layer Deposited on Alloy 690TT Steam Generator Tubes

PubMed Central

Jeon, Soon-Hyeok; Son, Yeong-Ho; Choi, Won-Ik; Song, Geun Dong; Hur, Do Haeng

2018-01-01

In nuclear power plants, the main corrosion product that is deposited on the outside of steam generator tubes is porous magnetite. The objective of this study was to simulate porous magnetite that is deposited on thermally treated (TT) Alloy 690 steam generator tubes. A magnetite layer was electrodeposited on an Alloy 690TT substrate in an Fe(III)-triethanolamine solution. After electrodeposition, the dense magnetite layer was immersed to simulate porous magnetite deposits in alkaline solution for 50 days at room temperature. The dense morphology of the magnetite layer was changed to a porous structure by reductive dissolution reaction. The simulated porous magnetite layer was compared with flakes of steam generator tubes, which were collected from the secondary water system of a real nuclear power plant during sludge lancing. Possible nuclear research applications using simulated porous magnetite specimens are also proposed. PMID:29301316

Unveiling saturation effects from nuclear structure function measurements at the EIC

DOE Office of Scientific and Technical Information (OSTI.GOV)

Marquet, Cyrille; Moldes, Manoel R.; Zurita, Pia

Here, we analyze the possibility of extracting a clear signal of non-linear parton saturation effects from future measurements of nuclear structure functions at the Electron–Ion Collider (EIC), in the small-x region. Our approach consists in generating pseudodata for electron-gold collisions, using the running-coupling Balitsky–Kovchegov evolution equation, and in assessing the compatibility of these saturated pseudodata with existing sets of nuclear parton distribution functions (nPDFs), extrapolated if necessary. The level of disagreement between the two is quantified by applying a Bayesian reweighting technique. This allows to infer the parton distributions needed in order to describe the pseudodata, which we find quitemore » different from the actual distributions, especially for sea quarks and gluons. This tension suggests that, should saturation effects impact the future nuclear structure function data as predicted, a successful refitting of the nPDFs may not be achievable, which would unambiguously signal the presence of non-linear effects.« less

Unveiling saturation effects from nuclear structure function measurements at the EIC

DOE PAGES

Marquet, Cyrille; Moldes, Manoel R.; Zurita, Pia

2017-07-21

Here, we analyze the possibility of extracting a clear signal of non-linear parton saturation effects from future measurements of nuclear structure functions at the Electron–Ion Collider (EIC), in the small-x region. Our approach consists in generating pseudodata for electron-gold collisions, using the running-coupling Balitsky–Kovchegov evolution equation, and in assessing the compatibility of these saturated pseudodata with existing sets of nuclear parton distribution functions (nPDFs), extrapolated if necessary. The level of disagreement between the two is quantified by applying a Bayesian reweighting technique. This allows to infer the parton distributions needed in order to describe the pseudodata, which we find quitemore » different from the actual distributions, especially for sea quarks and gluons. This tension suggests that, should saturation effects impact the future nuclear structure function data as predicted, a successful refitting of the nPDFs may not be achievable, which would unambiguously signal the presence of non-linear effects.« less

Detailed requirements for a next generation nuclear data structure.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brown, D.

2016-07-05

This document attempts to compile the requirements for the top-levels of a hierarchical arrangement of nuclear data such as found in the ENDF format. This set of requirements will be used to guide the development of a new data structure to replace the legacy ENDF format.

The nuclear membrane-associated honeycomb structure of the unicellular organism Amoeba proteus: on the search for homologies with the nuclear lamina of metazoa.

PubMed

Schmidt, M; Grossmann, U; Krohne, G

1995-07-01

In the protozoon Amoeba proteus, a complex and highly organized structure with the morphology of a honeycomb is associated with the nucleoplasmic surface of the nuclear membrane. We have tested whether this structure exhibits similarity to the nuclear lamina of metazoic organisms. First, we have shown that the honeycomb layer is composed of 3 to 5 nm thick protein fibrils resistant to treatment with detergent, high salt, and digestion with nucleases, thus possessing properties typical for karyoskeletal elements. However, in contrast to the meshwork of lamin filaments in somatic cells of metazoic organisms, the honeycomb layer is not tightly anchored to the nucleoplasmic side of pore complexes, or to the inner nuclear membrane. Second, in microinjection experiments we investigated whether fluorescently labeled lamins of Xenopus laevis (lamins A and LI) and Drosophila melanogaster (lamin Dmo) were able to associate in vivo with the Amoeba proteus honeycomb structure. In microinjected amoeba these three lamins were efficiently transported into the nucleus, but did not associate with the nuclear envelope. Our results suggest that the Amoeba proteus nuclear envelope, including the honeycomb layer, does not contain proteins exhibiting high homologies to lamins of metazoan species thus preventing the localized assembly of microinjected lamins along the nuclear periphery.

Probabilistic simulation of uncertainties in thermal structures

NASA Technical Reports Server (NTRS)

Chamis, Christos C.; Shiao, Michael

1990-01-01

Development of probabilistic structural analysis methods for hot structures is a major activity at Lewis Research Center. It consists of five program elements: (1) probabilistic loads; (2) probabilistic finite element analysis; (3) probabilistic material behavior; (4) assessment of reliability and risk; and (5) probabilistic structural performance evaluation. Recent progress includes: (1) quantification of the effects of uncertainties for several variables on high pressure fuel turbopump (HPFT) blade temperature, pressure, and torque of the Space Shuttle Main Engine (SSME); (2) the evaluation of the cumulative distribution function for various structural response variables based on assumed uncertainties in primitive structural variables; (3) evaluation of the failure probability; (4) reliability and risk-cost assessment, and (5) an outline of an emerging approach for eventual hot structures certification. Collectively, the results demonstrate that the structural durability/reliability of hot structural components can be effectively evaluated in a formal probabilistic framework. In addition, the approach can be readily extended to computationally simulate certification of hot structures for aerospace environments.

Communication: Quantum molecular dynamics simulation of liquid para-hydrogen by nuclear and electron wave packet approach.

PubMed

Hyeon-Deuk, Kim; Ando, Koji

2014-05-07

Liquid para-hydrogen (p-H2) is a typical quantum liquid which exhibits strong nuclear quantum effects (NQEs) and thus anomalous static and dynamic properties. We propose a real-time simulation method of wave packet (WP) molecular dynamics (MD) based on non-empirical intra- and inter-molecular interactions of non-spherical hydrogen molecules, and apply it to condensed-phase p-H2. The NQEs, such as WP delocalization and zero-point energy, are taken into account without perturbative expansion of prepared model potential functions but with explicit interactions between nuclear and electron WPs. The developed MD simulation for 100 ps with 1200 hydrogen molecules is realized at feasible computational cost, by which basic experimental properties of p-H2 liquid such as radial distribution functions, self-diffusion coefficients, and shear viscosities are all well reproduced.

CABS-flex: server for fast simulation of protein structure fluctuations

PubMed Central

Jamroz, Michal; Kolinski, Andrzej; Kmiecik, Sebastian

2013-01-01

The CABS-flex server (http://biocomp.chem.uw.edu.pl/CABSflex) implements CABS-model–based protocol for the fast simulations of near-native dynamics of globular proteins. In this application, the CABS model was shown to be a computationally efficient alternative to all-atom molecular dynamics—a classical simulation approach. The simulation method has been validated on a large set of molecular dynamics simulation data. Using a single input (user-provided file in PDB format), the CABS-flex server outputs an ensemble of protein models (in all-atom PDB format) reflecting the flexibility of the input structure, together with the accompanying analysis (residue mean-square-fluctuation profile and others). The ensemble of predicted models can be used in structure-based studies of protein functions and interactions. PMID:23658222

Numerical simulations of novel high-power high-brightness diode laser structures

NASA Astrophysics Data System (ADS)

Boucke, Konstantin; Rogg, Joseph; Kelemen, Marc T.; Poprawe, Reinhart; Weimann, Guenter

2001-07-01

One of the key topics in today's semiconductor laser development activities is to increase the brightness of high-power diode lasers. Although structures showing an increased brightness have been developed specific draw-backs of these structures lead to a still strong demand for investigation of alternative concepts. Especially for the investigation of basically novel structures easy-to-use and fast simulation tools are essential to avoid unnecessary, cost and time consuming experiments. A diode laser simulation tool based on finite difference representations of the Helmholtz equation in 'wide-angle' approximation and the carrier diffusion equation has been developed. An optimized numerical algorithm leads to short execution times of a few seconds per resonator round-trip on a standard PC. After each round-trip characteristics like optical output power, beam profile and beam parameters are calculated. A graphical user interface allows online monitoring of the simulation results. The simulation tool is used to investigate a novel high-power, high-brightness diode laser structure, the so-called 'Z-Structure'. In this structure an increased brightness is achieved by reducing the divergency angle of the beam by angular filtering: The round trip path of the beam is two times folded using internal total reflection at surfaces defined by a small index step in the semiconductor material, forming a stretched 'Z'. The sharp decrease of the reflectivity for angles of incidence above the angle of total reflection leads to a narrowing of the angular spectrum of the beam. The simulations of the 'Z-Structure' indicate an increase of the beam quality by a factor of five to ten compared to standard broad-area lasers.

Structural and functional adaptations of the mammalian nuclear envelope to meet the meiotic requirements.

PubMed

Link, Jana; Jahn, Daniel; Alsheimer, Manfred

2015-01-01

Numerous studies in the past years provided definite evidence that the nuclear envelope is much more than just a simple barrier. It rather constitutes a multifunctional platform combining structural and dynamic features to fulfill many fundamental functions such as chromatin organization, regulation of transcription, signaling, but also structural duties like maintaining general nuclear architecture and shape. One additional and, without doubt, highly impressive aspect is the recently identified key function of selected nuclear envelope components in driving meiotic chromosome dynamics, which in turn is essential for accurate recombination and segregation of the homologous chromosomes. Here, we summarize the recent work identifying new key players in meiotic telomere attachment and movement and discuss the latest advances in our understanding of the actual function of the meiotic nuclear envelope.

Structure-Based Low-Rank Model With Graph Nuclear Norm Regularization for Noise Removal.

PubMed

Ge, Qi; Jing, Xiao-Yuan; Wu, Fei; Wei, Zhi-Hui; Xiao, Liang; Shao, Wen-Ze; Yue, Dong; Li, Hai-Bo

2017-07-01

Nonlocal image representation methods, including group-based sparse coding and block-matching 3-D filtering, have shown their great performance in application to low-level tasks. The nonlocal prior is extracted from each group consisting of patches with similar intensities. Grouping patches based on intensity similarity, however, gives rise to disturbance and inaccuracy in estimation of the true images. To address this problem, we propose a structure-based low-rank model with graph nuclear norm regularization. We exploit the local manifold structure inside a patch and group the patches by the distance metric of manifold structure. With the manifold structure information, a graph nuclear norm regularization is established and incorporated into a low-rank approximation model. We then prove that the graph-based regularization is equivalent to a weighted nuclear norm and the proposed model can be solved by a weighted singular-value thresholding algorithm. Extensive experiments on additive white Gaussian noise removal and mixed noise removal demonstrate that the proposed method achieves a better performance than several state-of-the-art algorithms.

Changing Nuclear Landscape and Unique PML Structures During Early Epigenetic Transitions of Human Embryonic Stem Cells

PubMed Central

Butler, John T.; Hall, Lisa L.; Smith, Kelly P.; Lawrence, Jeanne B.

2010-01-01

The complex nuclear structure of somatic cells is important to epigenomic regulation, yet little is known about nuclear organization of human embryonic stem cells (hESC). Here we surveyed several nuclear structures in pluripotent and transitioning hESC. Observations of centromeres, telomeres, SC35 speckles, Cajal Bodies, lamin A/C and emerin, nuclear shape and size demonstrate a very different “nuclear landscape” in hESC. This landscape is remodeled during a brief transitional window, concomitant with or just prior to differentiation onset. Notably, hESC initially contain abundant signal for spliceosome assembly factor, SC35, but lack discrete SC35 domains; these form as cells begin to specialize, likely reflecting cell-type specific genomic organization. Concomitantly, nuclear size increases and shape changes as lamin A/C and emerin incorporate into the lamina. During this brief window, hESC exhibit dramatically different PML-defined structures, which in somatic cells are linked to gene regulation and cancer. Unlike the numerous, spherical somatic PML bodies, hES cells often display ~1–3 large PML structures of two morphological types: long linear “rods” or elaborate “rosettes”, which lack substantial SUMO-1, Daxx, and Sp100.These occur primarily between Day 0–2 of differentiation and become rare thereafter. PML rods may be “taut” between other structures, such as centromeres, but clearly show some relationship with the lamina, where PML often abuts or fills a “gap” in early lamin A/C staining. Findings demonstrate that pluripotent hES cells have a markedly different overall nuclear architecture, remodeling of which is linked to early epigenomic programming and involves formation of unique PML-defined structures. PMID:19449340

Nuclear EMP simulation for large-scale urban environments. FDTD for electrically large problems.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Smith, William S.; Bull, Jeffrey S.; Wilcox, Trevor

2012-08-13

In case of a terrorist nuclear attack in a metropolitan area, EMP measurement could provide: (1) a prompt confirmation of the nature of the explosion (chemical or nuclear) for emergency response; and (2) and characterization parameters of the device (reaction history, yield) for technical forensics. However, urban environment could affect the fidelity of the prompt EMP measurement (as well as all other types of prompt measurement): (1) Nuclear EMP wavefront would no longer be coherent, due to incoherent production, attenuation, and propagation of gamma and electrons; and (2) EMP propagation from source region outward would undergo complicated transmission, reflection, andmore » diffraction processes. EMP simulation for electrically-large urban environment: (1) Coupled MCNP/FDTD (Finite-difference time domain Maxwell solver) approach; and (2) FDTD tends to be limited to problems that are not 'too' large compared to the wavelengths of interest because of numerical dispersion and anisotropy. We use a higher-order low-dispersion, isotropic FDTD algorithm for EMP propagation.« less

Quantum nuclear pasta and nuclear symmetry energy

NASA Astrophysics Data System (ADS)

Fattoyev, F. J.; Horowitz, C. J.; Schuetrumpf, B.

2017-05-01

Complex and exotic nuclear geometries, collectively referred to as "nuclear pasta," are expected to appear naturally in dense nuclear matter found in the crusts of neutron stars and supernovae environments. The pasta geometries depend on the average baryon density, proton fraction, and temperature and are critically important in the determination of many transport properties of matter in supernovae and the crusts of neutron stars. Using a set of self-consistent microscopic nuclear energy density functionals, we present the first results of large scale quantum simulations of pasta phases at baryon densities 0.03 ≤ρ ≤0.10 fm-3 , proton fractions 0.05 ≤Yp≤0.40 , and zero temperature. The full quantum simulations, in particular, allow us to thoroughly investigate the role and impact of the nuclear symmetry energy on pasta configurations. We use the Sky3D code that solves the Skyrme Hartree-Fock equations on a three-dimensional Cartesian grid. For the nuclear interaction we use the state-of-the-art UNEDF1 parametrization, which was introduced to study largely deformed nuclei, hence is suitable for studies of the nuclear pasta. Density dependence of the nuclear symmetry energy is simulated by tuning two purely isovector observables that are insensitive to the current available experimental data. We find that a minimum total number of nucleons A =2000 is necessary to prevent the results from containing spurious shell effects and to minimize finite size effects. We find that a variety of nuclear pasta geometries are present in the neutron star crust, and the result strongly depends on the nuclear symmetry energy. The impact of the nuclear symmetry energy is less pronounced as the proton fractions increase. Quantum nuclear pasta calculations at T =0 MeV are shown to get easily trapped in metastable states, and possible remedies to avoid metastable solutions are discussed.

Numerical simulations of electric potential field for alternating current potential drop associated with surface cracks in low-alloy steel nuclear material

NASA Astrophysics Data System (ADS)

Yeh, Chun-Ping; Huang, Jiunn-Yuan

2018-04-01

Low-alloy steels used as structural materials in nuclear power plants are subjected to cyclic stresses during power plant operations. As a result, cracks may develop and propagate through the material. The alternating current potential drop technique is used to measure the lengths of cracks in metallic components. The depth of the penetration of the alternating current is assumed to be small compared to the crack length. This assumption allows the adoption of the unfolding technique to simplify the problem to a surface Laplacian field. The numerical modelling of the electric potential and current density distribution prediction model for a compact tension specimen and the unfolded crack model are presented in this paper. The goal of this work is to conduct numerical simulations to reduce deviations occurring in the crack length measurements. Numerical simulations were conducted on AISI 4340 low-alloy steel with different crack lengths to evaluate the electric potential distribution. From the simulated results, an optimised position for voltage measurements in the crack region was proposed.

First-principle simulations of electronic structure in semicrystalline polyethylene

NASA Astrophysics Data System (ADS)

Moyassari, A.; Unge, M.; Hedenqvist, M. S.; Gedde, U. W.; Nilsson, F.

2017-05-01

In order to increase our fundamental knowledge about high-voltage cable insulation materials, realistic polyethylene (PE) structures, generated with a novel molecular modeling strategy, have been analyzed using first principle electronic structure simulations. The PE structures were constructed by first generating atomistic PE configurations with an off-lattice Monte Carlo method and then equilibrating the structures at the desired temperature and pressure using molecular dynamics simulations. Semicrystalline, fully crystalline and fully amorphous PE, in some cases including crosslinks and short-chain branches, were analyzed. The modeled PE had a structure in agreement with established experimental data. Linear-scaling density functional theory (LS-DFT) was used to examine the electronic structure (e.g., spatial distribution of molecular orbitals, bandgaps and mobility edges) on all the materials, whereas conventional DFT was used to validate the LS-DFT results on small systems. When hybrid functionals were used, the simulated bandgaps were close to the experimental values. The localization of valence and conduction band states was demonstrated. The localized states in the conduction band were primarily found in the free volume (result of gauche conformations) present in the amorphous regions. For branched and crosslinked structures, the localized electronic states closest to the valence band edge were positioned at branches and crosslinks, respectively. At 0 K, the activation energy for transport was lower for holes than for electrons. However, at room temperature, the effective activation energy was very low (˜0.1 eV) for both holes and electrons, which indicates that the mobility will be relatively high even below the mobility edges and suggests that charge carriers can be hot carriers above the mobility edges in the presence of a high electrical field.

Unique Aspects of the Structure and Dynamics of Elementary Iβ Cellulose Microfibrils Revealed by Computational Simulations1[OPEN

PubMed Central

Oehme, Daniel P.; Downton, Matthew T.; Doblin, Monika S.; Wagner, John; Gidley, Michael J.; Bacic, Antony

2015-01-01

The question of how many chains an elementary cellulose microfibril contains is critical to understanding the molecular mechanism(s) of cellulose biosynthesis and regulation. Given the hexagonal nature of the cellulose synthase rosette, it is assumed that the number of chains must be a multiple of six. We present molecular dynamics simulations on three different models of Iβ cellulose microfibrils, 18, 24, and 36 chains, to investigate their structure and dynamics in a hydrated environment. The 36-chain model stays in a conformational space that is very similar to the initial crystalline phase, while the 18- and 24-chain models sample a conformational space different from the crystalline structure yet similar to conformations observed in recent high-temperature molecular dynamics simulations. Major differences in the conformations sampled between the different models result from changes to the tilt of chains in different layers, specifically a second stage of tilt, increased rotation about the O2-C2 dihedral, and a greater sampling of non-TG exocyclic conformations, particularly the GG conformation in center layers and GT conformation in solvent-exposed exocyclic groups. With a reinterpretation of nuclear magnetic resonance data, specifically for contributions made to the C6 peak, data from the simulations suggest that the 18- and 24-chain structures are more viable models for an elementary cellulose microfibril, which also correlates with recent scattering and diffraction experimental data. These data inform biochemical and molecular studies that must explain how a six-particle cellulose synthase complex rosette synthesizes microfibrils likely comprised of either 18 or 24 chains. PMID:25786828

ENGINEERING AND CONSTRUCTING THE HALLAM NUCLEAR POWER FACILITY REACTOR STRUCTURE

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mahlmeister, J E; Haberer, W V; Casey, D F

1960-12-15

The Hallam Nuclear Power Facility reactor structure, including the cavity liner, is described, and the design philosophy and special design requirements which were developed during the preliminary and final engineering phases of the project are explained. The structure was designed for 600 deg F inlet and 1000 deg F outlet operating sodium temperatures and fabricated of austenitic and ferritic stainless steels. Support for the reactor core components and adequate containment for biological safeguards were readily provided even though quite conservative design philosophy was used. The calculated operating characteristics, including heat generation, temperature distributions and stress levels for full-power operation, aremore » summarized. Ship fabrication and field installation experiences are also briefly related. Results of this project have established that the sodium graphite reactor permits practical and economical fabrication and field erection procedures; considerably higher operating design temperatures are believed possible without radical design changes. Also, larger reactor structures can be similarly constructed for higher capacity (300 to 1000 Mwe) nuclear power plants. (auth)« less

Structural basis for nuclear import complex dissociation by RanGTP.

PubMed

Lee, Soo Jae; Matsuura, Yoshiyuki; Liu, Sai Man; Stewart, Murray

2005-06-02

Nuclear protein import is mediated mainly by the transport factor importin-beta that binds cytoplasmic cargo, most often via the importin-alpha adaptor, and then transports it through nuclear pore complexes. This active transport is driven by disassembly of the import complex by nuclear RanGTP. The switch I and II loops of Ran change conformation with nucleotide state, and regulate its interactions with nuclear trafficking components. Importin-beta consists of 19 HEAT repeats that are based on a pair of antiparallel alpha-helices (referred to as the A- and B-helices). The HEAT repeats stack to yield two C-shaped arches, linked together to form a helicoidal molecule that has considerable conformational flexibility. Here we present the structure of full-length yeast importin-beta (Kap95p or karyopherin-beta) complexed with RanGTP, which provides a basis for understanding the crucial cargo-release step of nuclear import. We identify a key interaction site where the RanGTP switch I loop binds to the carboxy-terminal arch of Kap95p. This interaction produces a change in helicoidal pitch that locks Kap95p in a conformation that cannot bind importin-alpha or cargo. We suggest an allosteric mechanism for nuclear import complex disassembly by RanGTP.

A new scaling approach for the mesoscale simulation of magnetic domain structures using Monte Carlo simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Radhakrishnan, B.; Eisenbach, M.; Burress, Timothy A.

2017-01-24

A new scaling approach has been proposed for the spin exchange and the dipole–dipole interaction energy as a function of the system size. The computed scaling laws are used in atomistic Monte Carlo simulations of magnetic moment evolution to predict the transition from single domain to a vortex structure as the system size increases. The width of a 180° – domain wall extracted from the simulated structures is in close agreement with experimentally values for an F–Si alloy. In conclusion, the transition size from a single domain to a vortex structure is also in close agreement with theoretically predicted andmore » experimentally measured values for Fe.« less

Ab Initio Path Integral Molecular Dynamics Study of the Nuclear Quantum Effect on Out-of-Plane Ring Deformation of Hydrogen Maleate Anion.

PubMed

Kawashima, Yukio; Tachikawa, Masanori

2014-01-14

Ab initio path integral molecular dynamics (PIMD) simulation was performed to understand the nuclear quantum effect on the out-of-plane ring deformation of hydrogen maleate anion and investigate the existence of a stable structure with ring deformation, which was suggested in experimental observation (Fillaux et al., Chem. Phys. 1999, 120, 387-403). The isotope effect and the temperature effect are studied as well. We first investigated the nuclear quantum effect on the proton transfer. In static calculation and classical ab initio molecular dynamics simulations, the proton in the hydrogen bond is localized to either oxygen atom. On the other hand, the proton is located at the center of two oxygen atoms in quantum ab initio PIMD simulations. The nuclear quantum effect washes out the barrier of proton transfer. We next examined the nuclear quantum effect on the motion of hydrogen maleate anion. Principal component analysis revealed that the out-of-plane ring bending modes have dominant contribution to the entire molecular motion. In quantum ab initio PIMD simulations, structures with ring deformation were the global minimum for the deuterated isotope at 300 K. We analyzed the out-of-plane ring bending mode further and found that there are three minima along a ring distortion mode. We successfully found a stable structure with ring deformation of hydrogen maleate for the first time, to our knowledge, using theoretical calculation. The structures with ring deformation found in quantum simulation of the deuterated isotope allowed the proton transfer to occur more frequently than the planar structure. Static ab initio electronic structure calculation found that the structures with ring deformation have very small proton transfer barrier compared to the planar structure. We suggest that the "proton transfer driven" mechanism is the origin of stabilization for the structure with out-of-plane ring deformation.

Communication: Quantum molecular dynamics simulation of liquid para-hydrogen by nuclear and electron wave packet approach

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hyeon-Deuk, Kim, E-mail: kim@kuchem.kyoto-u.ac.jp; Japan Science and Technology Agency, PRESTO, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012; Ando, Koji

2014-05-07

Liquid para-hydrogen (p-H{sub 2}) is a typical quantum liquid which exhibits strong nuclear quantum effects (NQEs) and thus anomalous static and dynamic properties. We propose a real-time simulation method of wave packet (WP) molecular dynamics (MD) based on non-empirical intra- and inter-molecular interactions of non-spherical hydrogen molecules, and apply it to condensed-phase p-H{sub 2}. The NQEs, such as WP delocalization and zero-point energy, are taken into account without perturbative expansion of prepared model potential functions but with explicit interactions between nuclear and electron WPs. The developed MD simulation for 100 ps with 1200 hydrogen molecules is realized at feasible computationalmore » cost, by which basic experimental properties of p-H{sub 2} liquid such as radial distribution functions, self-diffusion coefficients, and shear viscosities are all well reproduced.« less

Unconstrained Structure Formation in Coarse-Grained Protein Simulations

NASA Astrophysics Data System (ADS)

Bereau, Tristan

The ability of proteins to fold into well-defined structures forms the basis of a wide variety of biochemical functions in and out of the cell membrane. Many of these processes, however, operate at time- and length-scales that are currently unattainable by all-atom computer simulations. To cope with this difficulty, increasingly more accurate and sophisticated coarse-grained models are currently being developed. In the present thesis, we introduce a solvent-free coarse-grained model for proteins. Proteins are modeled by four beads per amino acid, providing enough backbone resolution to allow for accurate sampling of local conformations. It relies on simple interactions that emphasize structure, such as hydrogen bonds and hydrophobicity. Realistic alpha/beta content is achieved by including an effective nearest-neighbor dipolar interaction. Parameters are tuned to reproduce both local conformations and tertiary structures. By studying both helical and extended conformations we make sure the force field is not biased towards any particular secondary structure. Without any further adjustments or bias a realistic oligopeptide aggregation scenario is observed. The model is subsequently applied to various biophysical problems: (i) kinetics of folding of two model peptides, (ii) large-scale amyloid-beta oligomerization, and (iii) protein folding cooperativity. The last topic---defined by the nature of the finite-size thermodynamic transition exhibited upon folding---was investigated from a microcanonical perspective: the accurate evaluation of the density of states can unambiguously characterize the nature of the transition, unlike its corresponding canonical analysis. Extending the results of lattice simulations and theoretical models, we find that it is the interplay between secondary structure and the loss of non-native tertiary contacts which determines the nature of the transition. Finally, we combine the peptide model with a high-resolution, solvent-free, lipid

Self-optimizing Monte Carlo method for nuclear well logging simulation

NASA Astrophysics Data System (ADS)

Liu, Lianyan

1997-09-01

In order to increase the efficiency of Monte Carlo simulation for nuclear well logging problems, a new method has been developed for variance reduction. With this method, an importance map is generated in the regular Monte Carlo calculation as a by-product, and the importance map is later used to conduct the splitting and Russian roulette for particle population control. By adopting a spatial mesh system, which is independent of physical geometrical configuration, the method allows superior user-friendliness. This new method is incorporated into the general purpose Monte Carlo code MCNP4A through a patch file. Two nuclear well logging problems, a neutron porosity tool and a gamma-ray lithology density tool are used to test the performance of this new method. The calculations are sped up over analog simulation by 120 and 2600 times, for the neutron porosity tool and for the gamma-ray lithology density log, respectively. The new method enjoys better performance by a factor of 4~6 times than that of MCNP's cell-based weight window, as per the converged figure-of-merits. An indirect comparison indicates that the new method also outperforms the AVATAR process for gamma-ray density tool problems. Even though it takes quite some time to generate a reasonable importance map from an analog run, a good initial map can create significant CPU time savings. This makes the method especially suitable for nuclear well logging problems, since one or several reference importance maps are usually available for a given tool. Study shows that the spatial mesh sizes should be chosen according to the mean-free-path. The overhead of the importance map generator is 6% and 14% for neutron and gamma-ray cases. The learning ability towards a correct importance map is also demonstrated. Although false-learning may happen, physical judgement can help diagnose with contributon maps. Calibration and analysis are performed for the neutron tool and the gamma-ray tool. Due to the fact that a very

Simulation and Automation of Microwave Frequency Control in Dynamic Nuclear Polarization for Solid Polarized Targets

NASA Astrophysics Data System (ADS)

Perera, Gonaduwage; Johnson, Ian; Keller, Dustin

2017-09-01

Dynamic Nuclear Polarization (DNP) is used in most of the solid polarized target scattering experiments. Those target materials must be irradiated using microwaves at a frequency determined by the difference in the nuclear Larmor and electron paramagnetic resonance (EPR) frequencies. But the resonance frequency changes with time as a result of radiation damage. Hence the microwave frequency should be adjusted accordingly. Manually adjusting the frequency can be difficult, and improper adjustments negatively impact the polarization. In order to overcome these difficulties, two controllers were developed which automate the process of seeking and maintaining the optimal frequency: one being a standalone controller for a traditional DC motor and the other a LabVIEW VI for a stepper motor configuration. Further a Monte-Carlo simulation was developed which can accurately model the polarization over time as a function of microwave frequency. In this talk, analysis of the simulated data and recent improvements to the automated system will be presented. DOE.

Large-eddy simulations of turbulent flow for grid-to-rod fretting in nuclear reactors

DOE PAGES

Bakosi, J.; Christon, M. A.; Lowrie, R. B.; ...

2013-07-12

The grid-to-rod fretting (GTRF) problem in pressurized water reactors is a flow-induced vibration problem that results in wear and failure of the fuel rods in nuclear assemblies. In order to understand the fluid dynamics of GTRF and to build an archival database of turbulence statistics for various configurations, implicit large-eddy simulations of time-dependent single-phase turbulent flow have been performed in 3 × 3 and 5 × 5 rod bundles with a single grid spacer. To assess the computational mesh and resolution requirements, a method for quantitative assessment of unstructured meshes with no-slip walls is described. The calculations have been carriedmore » out using Hydra-TH, a thermal-hydraulics code developed at Los Alamos for the Consortium for Advanced Simulation of Light water reactors, a United States Department of Energy Innovation Hub. Hydra-TH uses a second-order implicit incremental projection method to solve the singlephase incompressible Navier-Stokes equations. The simulations explicitly resolve the large scale motions of the turbulent flow field using first principles and rely on a monotonicity-preserving numerical technique to represent the unresolved scales. Each series of simulations for the 3 × 3 and 5 × 5 rod-bundle geometries is an analysis of the flow field statistics combined with a mesh-refinement study and validation with available experimental data. Our primary focus is the time history and statistics of the forces loading the fuel rods. These hydrodynamic forces are believed to be the key player resulting in rod vibration and GTRF wear, one of the leading causes for leaking nuclear fuel which costs power utilities millions of dollars in preventive measures. As a result, we demonstrate that implicit large-eddy simulation of rod-bundle flows is a viable way to calculate the excitation forces for the GTRF problem.« less

Vlasov Simulation of Electrostatic Solitary Structures in Multi-Component Plasmas

NASA Technical Reports Server (NTRS)

Umeda, Takayuki; Ashour-Abdalla, Maha; Pickett, Jolene S.; Goldstein, Melvyn L.

2012-01-01

Electrostatic solitary structures have been observed in the Earth's magnetosheath by the Cluster spacecraft. Recent theoretical work has suggested that these solitary structures are modeled by electron acoustic solitary waves existing in a four-component plasma system consisting of core electrons, two counter-streaming electron beams, and one species of background ions. In this paper, the excitation of electron acoustic waves and the formation of solitary structures are studied by means of a one-dimensional electrostatic Vlasov simulation. The present result first shows that either electron acoustic solitary waves with negative potential or electron phase-space holes with positive potential are excited in four-component plasma systems. However, these electrostatic solitary structures have longer duration times and higher wave amplitudes than the solitary structures observed in the magnetosheath. The result indicates that a high-speed and small free energy source may be needed as a fifth component. An additional simulation of a five-component plasma consisting of a stable four-component plasma and a weak electron beam shows the generation of small and fast electron phase-space holes by the bump-on-tail instability. The physical properties of the small and fast electron phase-space holes are very similar to those obtained by the previous theoretical analysis. The amplitude and duration time of solitary structures in the simulation are also in agreement with the Cluster observation.

Augmented reality visualization of deformable tubular structures for surgical simulation.

PubMed

Ferrari, Vincenzo; Viglialoro, Rosanna Maria; Nicoli, Paola; Cutolo, Fabrizio; Condino, Sara; Carbone, Marina; Siesto, Mentore; Ferrari, Mauro

2016-06-01

Surgical simulation based on augmented reality (AR), mixing the benefits of physical and virtual simulation, represents a step forward in surgical training. However, available systems are unable to update the virtual anatomy following deformations impressed on actual anatomy. A proof-of-concept solution is described providing AR visualization of hidden deformable tubular structures using nitinol tubes sensorized with electromagnetic sensors. This system was tested in vitro on a setup comprised of sensorized cystic, left and right hepatic, and proper hepatic arteries. In the trial session, the surgeon deformed the tubular structures with surgical forceps in 10 positions. The mean, standard deviation, and maximum misalignment between virtual and real arteries were 0.35, 0.22, and 0.99 mm, respectively. The alignment accuracy obtained demonstrates the feasibility of the approach, which can be adopted in advanced AR simulations, in particular as an aid to the identification and isolation of tubular structures. Copyright © 2015 John Wiley & Sons, Ltd. Copyright © 2015 John Wiley & Sons, Ltd.

Study of Electron Gas on a Neutron-Rich Nuclear Pasta

NASA Astrophysics Data System (ADS)

Ramirez-Homs, Enrique

This study used a classical molecular dynamics model to observe the role of electron gas on the formation of nuclear structures at subsaturation densities (rho < 0.015 fm-3) and low temperatures (T < 1MeV ). The simulations were performed by varying the Coulomb interaction strength on systems of isospin symmetric and asymmetric matter with periodic boundary conditions. The effect was quantified on the fragment size multiplicity, the inter-particle distance, the isospin content of the clusters, the nucleon mobility and cluster persistence, and on the nuclear structure shapes. The existence of the nuclear pasta structures was observed even with the absence of the Coulomb interaction but with a modication of the shapes formed. It was found that the presence of the electron gas tends to distribute matter more evenly, forms less compact objects, decreases the isospin content of clusters, modies the nucleon mobility, reduces the persistence and the fragment size multiplicity, but does not alter the inter-particle distance in clusters. The degree of these effects also varied on the nuclear structures and depended on their isospin content, temperature, and density.

An overview of computational simulation methods for composite structures failure and life analysis

NASA Technical Reports Server (NTRS)

Chamis, Christos C.

1993-01-01

Three parallel computational simulation methods are being developed at the LeRC Structural Mechanics Branch (SMB) for composite structures failure and life analysis: progressive fracture CODSTRAN; hierarchical methods for high-temperature composites; and probabilistic evaluation. Results to date demonstrate that these methods are effective in simulating composite structures failure/life/reliability.

Co-ordination of the International Network of Nuclear Structure and Decay Data Evaluators; Summary Report of an IAEA Technical Meeting

DOE Office of Scientific and Technical Information (OSTI.GOV)

Abriola, D.; Tuli, J.

The IAEA Nuclear Data Section convened the 18th meeting of the International Network of Nuclear Structure and Decay Data Evaluators at the IAEA Headquarters, Vienna, 23 to 27 March 2009. This meeting was attended by 22 scientists from 14 Member States, plus IAEA staff, concerned with the compilation, evaluation and dissemination of nuclear structure and decay data. A summary of the meeting, recommendations/conclusions, data centre reports, and various proposals considered, modified and agreed by the participants are contained within this document. The International Network of Nuclear Structure and Decay Data (NSDD) Evaluators holds biennial meetings under the auspices of themore » IAEA, and consists of evaluation groups and data service centres in several countries. This network has the objective of providing up-to-date nuclear structure and decay data for all known nuclides by evaluating all existing experimental data. Data resulting from this international evaluation collaboration is included in the Evaluated Nuclear Structure Data File (ENSDF) and published in the journals Nuclear Physics A and Nuclear Data Sheets (NDS).« less

Deployment Simulation Methods for Ultra-Lightweight Inflatable Structures

NASA Technical Reports Server (NTRS)

Wang, John T.; Johnson, Arthur R.

2003-01-01

Two dynamic inflation simulation methods are employed for modeling the deployment of folded thin-membrane tubes. The simulations are necessary because ground tests include gravity effects and may poorly represent deployment in space. The two simulation methods are referred to as the Control Volume (CV) method and the Arbitrary Lagrangian Eulerian (ALE) method. They are available in the LS-DYNA nonlinear dynamic finite element code. Both methods are suitable for modeling the interactions between the inflation gas and the thin-membrane tube structures. The CV method only considers the pressure induced by the inflation gas in the simulation, while the ALE method models the actual flow of the inflation gas. Thus, the transient fluid properties at any location within the tube can be predicted by the ALE method. Deployment simulations of three packaged tube models; namely coiled, Z-folded, and telescopically-folded configurations, are performed. Results predicted by both methods for the telescopically-folded configuration are correlated and computational efficiency issues are discussed.

Coupled multi-disciplinary simulation of composite engine structures in propulsion environment

NASA Technical Reports Server (NTRS)

Chamis, Christos C.; Singhal, Surendra N.

1992-01-01

A computational simulation procedure is described for the coupled response of multi-layered multi-material composite engine structural components which are subjected to simultaneous multi-disciplinary thermal, structural, vibration, and acoustic loadings including the effect of hostile environments. The simulation is based on a three dimensional finite element analysis technique in conjunction with structural mechanics codes and with acoustic analysis methods. The composite material behavior is assessed at the various composite scales, i.e., the laminate/ply/constituents (fiber/matrix), via a nonlinear material characterization model. Sample cases exhibiting nonlinear geometrical, material, loading, and environmental behavior of aircraft engine fan blades, are presented. Results for deformed shape, vibration frequency, mode shapes, and acoustic noise emitted from the fan blade, are discussed for their coupled effect in hot and humid environments. Results such as acoustic noise for coupled composite-mechanics/heat transfer/structural/vibration/acoustic analyses demonstrate the effectiveness of coupled multi-disciplinary computational simulation and the various advantages of composite materials compared to metals.

Xenon NMR of liquid crystals confined to cylindrical nanocavities: a simulation study.

PubMed

Karjalainen, Jouni; Vaara, Juha; Straka, Michal; Lantto, Perttu

2015-03-21

Applications of liquid crystals (LCs), such as smart windows and the ubiquitous display devices, are based on controlling the orientational and translational order in a small volume of LC medium. Hence, understanding the effects of confinement to the liquid crystal phase behaviour is essential. The NMR shielding of (129)Xe atoms dissolved in LCs constitutes a very sensitive probe to the details of LC environment. Linking the experimental results to microscopic phenomena calls for molecular simulations. In this work, the NMR shielding of atomic (129)Xe dissolved in a uniaxial thermotropic LC confined to nanosized cylindrical cavities is computed from coarse-grained (CG) isobaric Monte Carlo (MC) simulations with a quantum-chemically (QC) pre-parameterised pairwise-additive model for the Xe nuclear shielding tensor. We report the results for the (129)Xe nuclear shielding and its connection to the structure and order of the LC appropriate to two different cavity sizes, as well as a comparison to the results of bulk (non-confined) simulations. We find that the confinement changes the LC phase structure dramatically and gives rise to the coexistence of varying degrees of LC order, which is reflected in the Xe shielding. Furthermore, we qualitatively reproduce the behaviour of the mean (129)Xe chemical shift with respect to temperature for atomic Xe dissolved in LC confined to controlled-pore glass materials. In the small-radius cavity the nematic - paranematic phase transition is revealed only by the anisotropic component of the (129)Xe nuclear shielding. In the larger cavity, the nematic - paranematic - isotropic transition is clearly seen in the Xe shielding. The simulated (129)Xe NMR shielding is insensitive to the smectic-A - nematic transition, since in the smectic-A phase, the Xe atoms largely occupy the imperfect layer structure near the cavity walls. The direct contribution of the cavity wall to (129)Xe nuclear shielding is dependent on the cavity size but

Nuclear pasta in protoneutron stars: simulations of neutrino emission from nucelar de-excitation

NASA Astrophysics Data System (ADS)

Witt, Matthew Charles; Newton, William

2017-01-01

Nuclear pasta is an exotic phase of matter with densities near ρ ≈ ρ0 = 1014 g cm-3 that consists of complex structures with geometries resembling spaghetti, lasagna, gnocchi, and other types of pasta. It is predicted to appear in the inner crust of neutron stars, protoneutron stars, and the collapsing cores of massive stars. It is hypothesized that nuclear pasta has a significant effect on transport and neutrino scattering properties of neutron and protoneutron stars. If this is true, then it is possible to find observational signatures of nuclear pasta. We present a calculation of neutrino emmissivity of pasta phases due to de-excitation of neutrons. We discuss observational implications on the neutrino signal of protoneutron stars.

Unravelling the molecular structure and packing of a planar molecule by combining nuclear magnetic resonance and scanning tunneling microscopy.

PubMed

Sáfar, Gustavo A M; Malachias, Angelo; Magalhães-Paniago, Rogério; Martins, Dayse C S; Idemori, Ynara M

2013-12-21

The determination of the molecular structure of a porphyrin is achieved by using nuclear magnetic resonance (NMR) and scanning tunneling microscopy (STM) techniques. Since macroscopic crystals cannot be obtained in this system, this combination of techniques is crucial to solve the molecular structure without the need for X-ray crystallography. For this purpose, previous knowledge of the flatness of the reagent molecules (a porphyrin and its functionalizing group, a naphthalimide) and the resulting molecular structure obtained by a force-field simulation are used. The exponents of the I-V curves obtained by scanning tunneling spectroscopy (STS) allow us to check whether the thickness of the film of molecules is greater than a monolayer, even when there is no direct access to the exposed surface of the metal substrate. Photoluminescence (PL), optical absorption, infrared (IR) reflectance and solubility tests are used to confirm the results obtained here with this NMR/STM/STS combination.

Structure of overheated metal clusters: MD simulation study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vorontsov, Alexander

2015-08-17

The structure of overheated metal clusters appeared in condensation process was studied by computer simulation techniques. It was found that clusters with size larger than several tens of atoms have three layers: core part, intermediate dense packing layer and a gas- like shell with low density. The change of the size and structure of these layers with the variation of internal energy and the size of cluster is discussed.

Ran-dependent nuclear export mediators: a structural perspective

PubMed Central

Güttler, Thomas; Görlich, Dirk

2011-01-01

Nuclear export is an essential eukaryotic activity. It proceeds through nuclear pore complexes (NPCs) and is mediated by soluble receptors that shuttle between nucleus and cytoplasm. RanGTPase-dependent export mediators (exportins) constitute the largest class of these carriers and are functionally highly versatile. All of these exportins load their substrates in response to RanGTP binding in the nucleus and traverse NPCs as ternary RanGTP–exportin–cargo complexes to the cytoplasm, where GTP hydrolysis leads to export complex disassembly. The different exportins vary greatly in their substrate range. Recent structural studies of both protein- and RNA-specific exporters have illuminated how exportins bind their cargoes, how Ran triggers cargo loading and how export complexes are disassembled in the cytoplasm. Here, we review the current state of knowledge and highlight emerging principles as well as prevailing questions. PMID:21878989

Force field-dependent structural divergence revealed during long time simulations of Calbindin d9k.

PubMed

Project, Elad; Nachliel, Esther; Gutman, Menachem

2010-07-15

The structural and the dynamic features of the Calbindin (CaB) protein in its holo and apo states are compared using molecular dynamics simulations under nine different force fields (FFs) (G43a1, G53a6, Opls-AA, Amber94, Amber99, Amber99p, AmberGS, AmberGSs, and Amber99sb). The results show that most FFs reproduce reasonably well the majority of the experimentally derived features of the CaB protein. However, in several cases, there are significant differences in secondary structure properties, root mean square deviations (RMSDs), root mean square fluctuations (RMSFs), and S(2) order parameters among the various FFs. What is more, in certain cases, these parameters differed from the experimentally derived values. Some of these deviations became noticeable only after 50 ns. A comparison with experimental data indicates that, for CaB, the Amber94 shows overall best agreement with the measured values, whereas several others seem to deviate from both crystal and nuclear magnetic resonance data. Copyright 2009 Wiley Periodicals, Inc.

Alterations in nuclear structure promote lupus autoimmunity in a mouse model

PubMed Central

Singh, Namrata; Johnstone, Duncan B.; Martin, Kayla A.; Tempera, Italo; Kaplan, Mariana J.

2016-01-01

ABSTRACT Systemic lupus erythematosus (SLE) is an autoimmune disorder characterized by the development of autoantibodies that recognize components of the cell nucleus. The vast majority of lupus research has focused on either the contributions of immune cell dysfunction or the genetics of the disease. Because granulocytes isolated from human SLE patients had alterations in neutrophil nuclear morphology that resembled the Pelger–Huet anomaly, and had prominent mis-splicing of mRNA encoding the nuclear membrane protein lamin B receptor (LBR), consistent with their Pelger–Huet-like nuclear morphology, we used a novel mouse model system to test the hypothesis that a disruption in the structure of the nucleus itself also contributes to the development of lupus autoimmunity. The lupus-prone mouse strain New Zealand White (NZW) was crossed with c57Bl/6 mice harboring a heterozygous autosomal dominant mutation in Lbr (B6.Lbric/+), and the (NZW×B6.Lbric)F1 offspring were evaluated for induction of lupus autoimmunity. Only female (NZW×B6.Lbric)F1 mice developed lupus autoimmunity, which included splenomegaly, kidney damage and autoantibodies. Kidney damage was accompanied by immune complex deposition, and perivascular and tubule infiltration of mononuclear cells. The titers of anti-chromatin antibodies exceeded those of aged female MRL-Faslpr mice, and were predominantly of the IgG2 subclasses. The anti-nuclear antibody staining profile of female (NZW×B6.Lbric)F1 sera was complex, and consisted of an anti-nuclear membrane reactivity that colocalized with the A-type lamina, in combination with a homogeneous pattern that was related to the recognition of histones with covalent modifications that are associated with gene activation. An anti-neutrophil IgM recognizing calreticulin, but not myeloperoxidase (MPO) or proteinase 3 (PR3), was also identified. Thus, alterations in nuclear structure contribute to lupus autoimmunity when expressed in the context of a lupus

Model structure identification for wastewater treatment simulation based on computational fluid dynamics.

PubMed

Alex, J; Kolisch, G; Krause, K

2002-01-01

The objective of this presented project is to use the results of an CFD simulation to automatically, systematically and reliably generate an appropriate model structure for simulation of the biological processes using CSTR activated sludge compartments. Models and dynamic simulation have become important tools for research but also increasingly for the design and optimisation of wastewater treatment plants. Besides the biological models several cases are reported about the application of computational fluid dynamics ICFD) to wastewater treatment plants. One aim of the presented method to derive model structures from CFD results is to exclude the influence of empirical structure selection to the result of dynamic simulations studies of WWTPs. The second application of the approach developed is the analysis of badly performing treatment plants where the suspicion arises that bad flow behaviour such as short cut flows is part of the problem. The method suggested requires as the first step the calculation of fluid dynamics of the biological treatment step at different loading situations by use of 3-dimensional CFD simulation. The result of this information is used to generate a suitable model structure for conventional dynamic simulation of the treatment plant by use of a number of CSTR modules with a pattern of exchange flows between the tanks automatically. The method is explained in detail and the application to the WWTP Wuppertal Buchenhofen is presented.

NUCLEAR HEATING IN LIF DOSEMETERS IN A FUSION NEUTRON FIELD, TRIAL OF DIRECT COMPARISON OF EXPERIMENTAL AND SIMULATED RESULTS.

PubMed

Pohorecki, Wladyslaw; Obryk, Barbara

2017-09-29

The results of nuclear heating measured by means of thermoluminescent dosemeters (TLD-LiF) in a Cu block irradiated by 14 MeV neutrons are presented. The integral Cu experiment relevant for verification of copper nuclear data at neutron energies characteristic for fusion facilities was performed in the ENEA FNG Laboratory at Frascati. Five types of TLDs were used: highly photon sensitive LiF:Mg,Cu,P (MCP-N), 7LiF:Mg,Cu,P (MCP-7) and standard, lower sensitivity LiF:Mg,Ti (MTS-N), 7LiF:Mg,Ti (MTS-7) and 6LiF:Mg,Ti (MTS-6). Calibration of the detectors was performed with gamma rays in terms of air-kerma (10 mGy of 137Cs air-kerma). Nuclear heating in the Cu block was also calculated with the use of MCNP transport code Nuclear heating in Cu and air in TLD's positions was calculated as well. The nuclear heating contribution from all simulated by MCNP6 code particles including protons, deuterons, alphas tritons and heavier ions produced by the neutron interactions were calculated. A trial of the direct comparison between experimental results and results of simulation was performed. © The Author 2017. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

An integrated algorithm for hypersonic fluid-thermal-structural numerical simulation

NASA Astrophysics Data System (ADS)

Li, Jia-Wei; Wang, Jiang-Feng

2018-05-01

In this paper, a fluid-structural-thermal integrated method is presented based on finite volume method. A unified integral equations system is developed as the control equations for physical process of aero-heating and structural heat transfer. The whole physical field is discretized by using an up-wind finite volume method. To demonstrate its capability, the numerical simulation of Mach 6.47 flow over stainless steel cylinder shows a good agreement with measured values, and this method dynamically simulates the objective physical processes. Thus, the integrated algorithm proves to be efficient and reliable.

Uncertainty analysis of atmospheric deposition simulation of radiocesium and radioiodine from Fukushima Daiichi Nuclear Power Plant

NASA Astrophysics Data System (ADS)

Morino, Yu; Ohara, Toshimasa; Yumimoto, Keiya

2014-05-01

Chemical transport models (CTM) played key roles in understanding the atmospheric behaviors and deposition patterns of radioactive materials emitted from the Fukushima Daiichi nuclear power plant (FDNPP) after the nuclear accident that accompanied the great Tohoku earthquake and tsunami on 11 March 2011. In this study, we assessed uncertainties of atmospheric simulation by comparing observed and simulated deposition of radiocesium (137Cs) and radioiodine (131I). Airborne monitoring survey data were used to assess the model performance of 137Cs deposition patterns. We found that simulation using emissions estimated with a regional-scale (~500 km) CTM better reproduced the observed 137Cs deposition pattern in eastern Japan than simulation using emissions estimated with local-scale (~50 km) or global-scale CTM. In addition, we estimated the emission amount of 137Cs from FDNPP by combining a CTM, a priori source term, and observed deposition data. This is the first use of airborne survey data of 137Cs deposition (more than 16,000 data points) as the observational constraints in inverse modeling. The model simulation driven by a posteriori source term achieved better agreements with 137Cs depositions measured by aircraft survey and at in-situ stations over eastern Japan. Wet deposition module was also evaluated. Simulation using a process-based wet deposition module reproduced the observations well, whereas simulation using scavenging coefficients showed large uncertainties associated with empirical parameters. The best-available simulation reproduced the observed 137Cs deposition rates in high-deposition areas (≥10 kBq m-2) within one order of magnitude. Recently, 131I deposition map was released and helped to evaluate model performance of 131I deposition patterns. Observed 131I/137Cs deposition ratio is higher in areas southwest of FDNPP than northwest of FDNPP, and this behavior was roughly reproduced by a CTM if we assume that released 131I is more in gas phase

Structural integrity of a confinement vessel for testing nuclear fuels for space propulsion

NASA Astrophysics Data System (ADS)

Bergmann, V. L.

Nuclear propulsion systems for rockets could significantly reduce the travel time to distant destinations in space. However, long before such a concept can become reality, a significant effort must be invested in analysis and ground testing to guide the development of nuclear fuels. Any testing in support of development of nuclear fuels for space propulsion must be safely contained to prevent the release of radioactive materials. This paper describes analyses performed to assess the structural integrity of a test confinement vessel. The confinement structure, a stainless steel pressure vessel with bolted flanges, was designed for operating static pressures in accordance with the ASME Boiler and Pressure Vessel Code. In addition to the static operating pressures, the confinement barrier must withstand static overpressures from off-normal conditions without releasing radioactive material. Results from axisymmetric finite element analyses are used to evaluate the response of the confinement structure under design and accident conditions. For the static design conditions, the stresses computed from the ASME code are compared with the stresses computed by the finite element method.

An extended view of nuclear lamin structure, function, and dynamics.

PubMed

Paddy, M R; Agard, D A; Sedat, J W

1992-08-01

Molecularly-based studies of nuclear lamins have progressed at a rapid rate in the last decade. However, we still have no answer to the most important question: what are the functions of lamins? In this review we describe recent experiments which challenge traditional views of lamin function and structure. These surprising results indicate that much lamin functionality remains to be discovered, and that more global approaches to lamin structure and function are especially appropriate at this time.

Nonobservable nature of the nuclear shell structure: Meaning, illustrations, and consequences

NASA Astrophysics Data System (ADS)

Duguet, T.; Hergert, H.; Holt, J. D.; Somà, V.

2015-09-01

Background: The concept of single-nucleon shells constitutes a basic pillar of our understanding of nuclear structure. Effective single-particle energies (ESPEs) introduced by French [Proceedings of the International School of Physics "Enrico Fermi," Course XXXVI, Varenna 1965, edited by C. Bloch (Academic Press, New York, 1966)] and Baranger [Nucl. Phys. A 149, 225 (1970), 10.1016/0375-9474(70)90692-5] represent the most appropriate tool to relate many-body observables to a single-nucleon shell structure. As briefly discussed in Duguet and Hagen [Phys. Rev. C 85, 034330 (2012), 10.1103/PhysRevC.85.034330], the dependence of ESPEs on one-nucleon transfer probability matrices makes them purely theoretical quantities that "run" with the nonobservable resolution scale λ employed in the calculation. Purpose: Given that ESPEs provide a way to interpret the many-body problem in terms of simpler theoretical ingredients, the goal is to specify the terms, i.e., the exact sense and conditions, in which this interpretation can be conducted meaningfully. Methods: While the nuclear shell structure is both scale and scheme dependent, the present study focuses on the former. A detailed discussion is provided to illustrate the scale (in)dependence of observables and nonobservables and the reasons why ESPEs, i.e., the shell structure, belong to the latter category. State-of-the-art multireference in-medium similarity renormalization group and self-consistent Gorkov Green's function many-body calculations are employed to corroborate the formal analysis. This is done by comparing the behavior of several observables and of nonobservable ESPEs (and spectroscopic factors) under (quasi) unitary similarity renormalization group transformations of the Hamiltonian parametrized by the resolution scale λ . Results: The formal proofs are confirmed by the results of ab initio many-body calculations in their current stage of implementation. In practice, the unitarity of the similarity

Chromatin insulator bodies are nuclear structures that form in response to osmotic stress and cell death

PubMed Central

Schoborg, Todd; Rickels, Ryan; Barrios, Josh

2013-01-01

Chromatin insulators assist in the formation of higher-order chromatin structures by mediating long-range contacts between distant genomic sites. It has been suggested that insulators accomplish this task by forming dense nuclear foci termed insulator bodies that result from the coalescence of multiple protein-bound insulators. However, these structures remain poorly understood, particularly the mechanisms triggering body formation and their role in nuclear function. In this paper, we show that insulator proteins undergo a dramatic and dynamic spatial reorganization into insulator bodies during osmostress and cell death in a high osmolarity glycerol–p38 mitogen-activated protein kinase–independent manner, leading to a large reduction in DNA-bound insulator proteins that rapidly repopulate chromatin as the bodies disassemble upon return to isotonicity. These bodies occupy distinct nuclear territories and contain a defined structural arrangement of insulator proteins. Our findings suggest insulator bodies are novel nuclear stress foci that can be used as a proxy to monitor the chromatin-bound state of insulator proteins and provide new insights into the effects of osmostress on nuclear and genome organization. PMID:23878275

Methods for Computationally Efficient Structured CFD Simulations of Complex Turbomachinery Flows

NASA Technical Reports Server (NTRS)

Herrick, Gregory P.; Chen, Jen-Ping

2012-01-01

This research presents more efficient computational methods by which to perform multi-block structured Computational Fluid Dynamics (CFD) simulations of turbomachinery, thus facilitating higher-fidelity solutions of complicated geometries and their associated flows. This computational framework offers flexibility in allocating resources to balance process count and wall-clock computation time, while facilitating research interests of simulating axial compressor stall inception with more complete gridding of the flow passages and rotor tip clearance regions than is typically practiced with structured codes. The paradigm presented herein facilitates CFD simulation of previously impractical geometries and flows. These methods are validated and demonstrate improved computational efficiency when applied to complicated geometries and flows.

Modeling and Simulation of Variable Mass, Flexible Structures

NASA Technical Reports Server (NTRS)

Tobbe, Patrick A.; Matras, Alex L.; Wilson, Heath E.

2009-01-01

distribution of mass in the fuel tank or Solid Rocket Booster (SRB) case for various propellant levels. Based on the mass consumed by the liquid engine or SRB, the appropriate propellant model is coupled with the dry structure model for the stage. Then using vehicle configuration data, the integrated vehicle model is assembled and operated on by the constant system shape functions. The system mode shapes and frequencies can then be computed from the resulting generalized mass and stiffness matrices for that mass configuration. The rigid body mass properties of the vehicle are derived from the integrated vehicle model. The coupling terms between the vehicle rigid body motion and elastic deformation are also updated from the constant system shape functions and the integrated vehicle model. This approach was first used to analyze variable mass spinning beams and then prototyped into a generic dynamics simulation engine. The resulting code was tested against Crew Launch Vehicle (CLV-)class problems worked in the TREETOPS simulation package and by Wilson [2]. The Ares I System Integration Laboratory (SIL) is currently being developed at the Marshall Space Flight Center (MSFC) to test vehicle avionics hardware and software in a hardware-in-the-loop (HWIL) environment and certify that the integrated system is prepared for flight. The Ares I SIL utilizes the Ares Real-Time Environment for Modeling, Integration, and Simulation (ARTEMIS) tool to simulate the launch vehicle and stimulate avionics hardware. Due to the presence of vehicle control system filters and the thrust oscillation suppression system, which are tuned to the structural characteristics of the vehicle, ARTEMIS must incorporate accurate structural models of the Ares I launch vehicle. The ARTEMIS core dynamics simulation models the highly coupled nature of the vehicle flexible body dynamics, propellant slosh, and vehicle nozzle inertia effects combined with mass and flexible body properties that vary significant with time

Interaction of light with hematite hierarchical structures: Experiments and simulations

NASA Astrophysics Data System (ADS)

Distaso, Monica; Zhuromskyy, Oleksander; Seemann, Benjamin; Pflug, Lukas; Mačković, Mirza; Encina, Ezequiel; Taylor, Robin Klupp; Müller, Rolf; Leugering, Günter; Spiecker, Erdmann; Peschel, Ulf; Peukert, Wolfgang

2017-03-01

Mesocrystalline particles have been recognized as a class of multifunctional materials with potential applications in different fields. However, the internal organization of nanocomposite mesocrystals and its influence on the final properties have not yet been investigated. In this paper, a novel strategy based on electrodynamic simulations is developed to shed light on how the internal structure of mesocrystals influences their optical properties. In a first instance, a unified design protocol is reported for the fabrication of hematite/PVP particles with different morphologies such as pseudo-cubes, rods-like and apple-like structures and controlled particle size distributions. The optical properties of hematite/PVP mesocrystals are effectively simulated by taking their aggregate and nanocomposite structure into consideration. The superposition T-Matrix approach accounts for the aggregate nature of mesocrystalline particles and validate the effective medium approximation used in the framework of the Mie theory and electromagnetic simulation such as Finite Element Method. The approach described in our paper provides the framework to understand and predict the optical properties of mesocrystals and more general, of hierarchical nanostructured particles.

Nuclear Engine System Simulation (NESS). Version 2.0: Program user's guide

NASA Technical Reports Server (NTRS)

Pelaccio, Dennis G.; Scheil, Christine M.; Petrosky, Lyman

1993-01-01

This Program User's Guide discusses the Nuclear Thermal Propulsion (NTP) engine system design features and capabilities modeled in the Nuclear Engine System Simulation (NESS): Version 2.0 program (referred to as NESS throughout the remainder of this document), as well as its operation. NESS was upgraded to include many new modeling capabilities not available in the original version delivered to NASA LeRC in Dec. 1991, NESS's new features include the following: (1) an improved input format; (2) an advanced solid-core NERVA-type reactor system model (ENABLER 2); (3) a bleed-cycle engine system option; (4) an axial-turbopump design option; (5) an automated pump-out turbopump assembly sizing option; (6) an off-design gas generator engine cycle design option; (7) updated hydrogen properties; (8) an improved output format; and (9) personal computer operation capability. Sample design cases are presented in the user's guide that demonstrate many of the new features associated with this upgraded version of NESS, as well as design modeling features associated with the original version of NESS.

Analysis of the transient response of nuclear spins in GaAs with/without nuclear magnetic resonance

NASA Astrophysics Data System (ADS)

Rasly, Mahmoud; Lin, Zhichao; Yamamoto, Masafumi; Uemura, Tetsuya

2016-05-01

As an alternative to studying the steady-state responses of nuclear spins in solid state systems, working within a transient-state framework can reveal interesting phenomena. The response of nuclear spins in GaAs to a changing magnetic field was analyzed based on the time evolution of nuclear spin temperature. Simulation results well reproduced our experimental results for the transient oblique Hanle signals observed in an all-electrical spin injection device. The analysis showed that the so called dynamic nuclear polarization can be treated as a cooling tool for the nuclear spins: It works as a provider to exchange spin angular momentum between polarized electron spins and nuclear spins through the hyperfine interaction, leading to an increase in the nuclear polarization. In addition, a time-delay of the nuclear spin temperature with a fast sweep of the external magnetic field produces a possible transient state for the nuclear spin polarization. On the other hand, the nuclear magnetic resonance acts as a heating tool for a nuclear spin system. This causes the nuclear spin temperature to jump to infinity: i.e., the average nuclear spins along with the nuclear field vanish at resonant fields of 75As, 69Ga and 71Ga, showing an interesting step-dip structure in the oblique Hanle signals. These analyses provide a quantitative understanding of nuclear spin dynamics in semiconductors for application in future computation processing.

Brownian Dynamics Simulation of Nucleocytoplasmic Transport: A Coarse-Grained Model for the Functional State of the Nuclear Pore Complex

PubMed Central

Moussavi-Baygi, Ruhollah; Jamali, Yousef; Karimi, Reza; Mofrad, Mohammad R. K.

2011-01-01

The nuclear pore complex (NPC) regulates molecular traffic across the nuclear envelope (NE). Selective transport happens on the order of milliseconds and the length scale of tens of nanometers; however, the transport mechanism remains elusive. Central to the transport process is the hydrophobic interactions between karyopherins (kaps) and Phe-Gly (FG) repeat domains. Taking into account the polymeric nature of FG-repeats grafted on the elastic structure of the NPC, and the kap-FG hydrophobic affinity, we have established a coarse-grained model of the NPC structure that mimics nucleocytoplasmic transport. To establish a foundation for future works, the methodology and biophysical rationale behind the model is explained in details. The model predicts that the first-passage time of a 15 nm cargo-complex is about 2.6±0.13 ms with an inverse Gaussian distribution for statistically adequate number of independent Brownian dynamics simulations. Moreover, the cargo-complex is primarily attached to the channel wall where it interacts with the FG-layer as it passes through the central channel. The kap-FG hydrophobic interaction is highly dynamic and fast, which ensures an efficient translocation through the NPC. Further, almost all eight hydrophobic binding spots on kap-β are occupied simultaneously during transport. Finally, as opposed to intact NPCs, cytoplasmic filaments-deficient NPCs show a high degree of permeability to inert cargos, implying the defining role of cytoplasmic filaments in the selectivity barrier. PMID:21673865

'The Diamond': a structure for simulation debrief.

PubMed

Jaye, Peter; Thomas, Libby; Reedy, Gabriel

2015-06-01

Despite debriefing being found to be the most important element in providing effective learning in simulation-based medical education reviews, there are only a few examples in the literature to help guide a debriefer. The diamond debriefing method is based on the technique of description, analysis and application, along with aspects of the advocacy-inquiry approach and of debriefing with good judgement. It is specifically designed to allow an exploration of the non-technical aspects of a simulated scenario. The debrief diamond, a structured visual reminder of the debrief process, was developed through teaching simulation debriefing to hundreds of faculty members over several years. The diamond shape visually represents the idealised process of a debrief: opening out a facilitated discussion about the scenario, before bringing the learning back into sharp focus with specific learning points. Debriefing is the most important element in providing effective learning in simulation-based medical education reviews The Diamond is a two-sided prompt sheet: the first contains the scaffolding, with a series of specifically constructed questions for each phase of the debrief; the second lays out the theory behind the questions and the process. The Diamond encourages a standardised approach to high-quality debriefing on non-technical skills. Feedback from learners and from debriefing faculty members has indicated that the Diamond is useful and valuable as a debriefing tool, benefiting both participants and faculty members. It can be used by junior and senior faculty members debriefing in pairs, allowing the junior faculty member to conduct the description phase, while the more experienced faculty member leads the later and more challenging phases. The Diamond gives an easy but pedagogically sound structure to follow and specific prompts to use in the moment. © 2015 The Authors. The Clinical Teacher published by Association for the Study of Medical Education and John Wiley

Simulations of the formation of large-scale structure

NASA Astrophysics Data System (ADS)

White, S. D. M.

Numerical studies related to the simulation of structure growth are examined. The linear development of fluctuations in the early universe is studied. The research of Aarseth, Gott, and Turner (1979) based on N-body integrators that obtained particle accelerations by direct summation of the forces due to other objects is discussed. Consideration is given to the 'pancake theory' of Zel'dovich (1970) for the evolution from adiabatic initial fluctuation, the neutrino-dominated universe models of White, Frenk, and Davis (1983), and the simulations of Davis et al. (1985).

Simulation of ground-water flow near the nuclear-fuel reprocessing facility at the Western New York Nuclear Service Center, Cattaraugus County, New York

USGS Publications Warehouse

Yager, R.M.

1987-01-01

A two-dimensional finite-difference model was developed to simulate groundwater flow in a surficial sand and gravel deposit underlying the nuclear fuel reprocessing facility at Western New York Nuclear Service Center near West Valley, N.Y. The sand and gravel deposit overlies a till plateau that abuts an upland area of siltstone and shale on its west side, and is bounded on the other three sides by deeply incised stream channels that drain to Buttermilk Creek, a tributary to Cattaraugus Creek. Radioactive materials are stored within the reprocessing plant and are also buried within a till deposit at the facility. Tritiated water is stored in a lagoon system near the plant and released under permit to Franks Creek, a tributary to Buttermilk Creek. Groundwater levels predicted by steady-state simulations closely matched those measured in 23 observation wells, with an average error of 0.5 meter. Simulated groundwater discharges to two stream channels and a subsurface drain were within 5% of recorded values. Steady-state simulations used an average annual recharge rate of 46 cm/yr; predicted evapotranspiration loss from the ground was 20 cm/yr. The lateral range in hydraulic conductivity obtained through model calibration was 0.6 to 10 m/day. Model simulations indicated that 33% of the groundwater discharged from the sand and gravel unit (2.6 L/sec) is lost by evapotranspiration, 3% (3.0 L/sec) flows to seepage faces at the periphery of the plateau, 20% (1.6 L/sec) discharges to stream channels that drain a large wetland area near the center of the plateau, and the remaining 8% (0.6 L/sec) discharges to a subsurface french drain and to a wastewater treatment system. Groundwater levels computed by a transient-state simulation of an annual climatic cycle, including seasonal variation in recharge and evapotranspiration, closely matched water levels measured in eight observation wells. The model predicted that the subsurface drain and the stream channel that drains the

Symplectic no-core configuration interaction framework for ab initio nuclear structure. II. Structure of rotational states

NASA Astrophysics Data System (ADS)

Caprio, Mark A.; McCoy, Anna E.; Dytrych, Tomas

2017-09-01

Rotational band structure is readily apparent as an emergent phenomenon in ab initio nuclear many-body calculations of light nuclei, despite the incompletely converged nature of most such calculations at present. Nuclear rotation in light nuclei can be analyzed in terms of approximate dynamical symmetries of the nuclear many-body problem: in particular, Elliott's SU (3) symmetry of the three-dimensional harmonic oscillator and the symplectic Sp (3 , R) symmetry of three-dimensional phase space. Calculations for rotational band members in the ab initio symplectic no-core configuration interaction (SpNCCI) framework allow us to directly examine the SU (3) and Sp (3 , R) nature of rotational states. We present results for rotational bands in p-shell nuclei. Supported by the US DOE under Award No. DE-FG02-95ER-40934 and the Czech Science Foundation under Grant No. 16-16772S.

Structural determinants of nuclear export signal orientation in binding to exportin CRM1

DOE PAGES

Fung, Ho Yee Joyce; Fu, Szu -Chin; Brautigam, Chad A.; ...

2015-09-08

The Chromosome Region of Maintenance 1 (CRM1) protein mediates nuclear export of hundreds of proteins through recognition of their nuclear export signals (NESs), which are highly variable in sequence and structure. The plasticity of the CRM1-NES interaction is not well understood, as there are many NES sequences that seem incompatible with structures of the NES-bound CRM1 groove. Crystal structures of CRM1 bound to two different NESs with unusual sequences showed the NES peptides binding the CRM1 groove in the opposite orientation (minus) to that of previously studied NESs (plus). A comparison of minus and plus NESs identified structural and sequencemore » determinants for NES orientation. The binding of NESs to CRM1 in both orientations results in a large expansion in NES consensus patterns and therefore a corresponding expansion of potential NESs in the proteome.« less

Frameworks for Assessing the Quality of Modeling and Simulation Capabilities

NASA Astrophysics Data System (ADS)

Rider, W. J.

2012-12-01

The importance of assuring quality in modeling and simulation has spawned several frameworks for structuring the examination of quality. The format and content of these frameworks provides an emphasis, completeness and flow to assessment activities. I will examine four frameworks that have been developed and describe how they can be improved and applied to a broader set of high consequence applications. Perhaps the first of these frameworks was known as CSAU [Boyack] (code scaling, applicability and uncertainty) used for nuclear reactor safety and endorsed the United States' Nuclear Regulatory Commission (USNRC). This framework was shaped by nuclear safety practice, and the practical structure needed after the Three Mile Island accident. It incorporated the dominant experimental program, the dominant analysis approach, and concerns about the quality of modeling. The USNRC gave it the force of law that made the nuclear industry take it seriously. After the cessation of nuclear weapons' testing the United States began a program of examining the reliability of these weapons without testing. This program utilizes science including theory, modeling, simulation and experimentation to replace the underground testing. The emphasis on modeling and simulation necessitated attention on the quality of these simulations. Sandia developed the PCMM (predictive capability maturity model) to structure this attention [Oberkampf]. PCMM divides simulation into six core activities to be examined and graded relative to the needs of the modeling activity. NASA [NASA] has built yet another framework in response to the tragedy of the space shuttle accidents. Finally, Ben-Haim and Hemez focus upon modeling robustness and predictive fidelity in another approach. These frameworks are similar, and applied in a similar fashion. The adoption of these frameworks at Sandia and NASA has been slow and arduous because the force of law has not assisted acceptance. All existing frameworks are

Structure refinement of membrane proteins via molecular dynamics simulations.

PubMed

Dutagaci, Bercem; Heo, Lim; Feig, Michael

2018-07-01

A refinement protocol based on physics-based techniques established for water soluble proteins is tested for membrane protein structures. Initial structures were generated by homology modeling and sampled via molecular dynamics simulations in explicit lipid bilayer and aqueous solvent systems. Snapshots from the simulations were selected based on scoring with either knowledge-based or implicit membrane-based scoring functions and averaged to obtain refined models. The protocol resulted in consistent and significant refinement of the membrane protein structures similar to the performance of refinement methods for soluble proteins. Refinement success was similar between sampling in the presence of lipid bilayers and aqueous solvent but the presence of lipid bilayers may benefit the improvement of lipid-facing residues. Scoring with knowledge-based functions (DFIRE and RWplus) was found to be as good as scoring using implicit membrane-based scoring functions suggesting that differences in internal packing is more important than orientations relative to the membrane during the refinement of membrane protein homology models. © 2018 Wiley Periodicals, Inc.

Orbital transfer of large space structures with nuclear electric rockets

NASA Technical Reports Server (NTRS)

Silva, T. H.; Byers, D. C.

1980-01-01

This paper discusses the potential application of electric propulsion for orbit transfer of a large spacecraft structure from low earth orbit to geosynchronous altitude in a deployed configuration. The electric power was provided by the spacecraft nuclear reactor space power system on a shared basis during transfer operations. Factors considered with respect to system effectiveness included nuclear power source sizing, electric propulsion thruster concept, spacecraft deployment constraints, and orbital operations and safety. It is shown that the favorable total impulse capability inherent in electric propulsion provides a potential economic advantage over chemical propulsion orbit transfer vehicles by reducing the number of Space Shuttle flights in ground-to-orbit transportation requirements.

Study of components and statistical reaction mechanism in simulation of nuclear process for optimized production of 64Cu and 67Ga medical radioisotopes using TALYS, EMPIRE and LISE++ nuclear reaction and evaporation codes

NASA Astrophysics Data System (ADS)

Nasrabadi, M. N.; Sepiani, M.

2015-03-01

Production of medical radioisotopes is one of the most important tasks in the field of nuclear technology. These radioactive isotopes are mainly produced through variety nuclear process. In this research, excitation functions and nuclear reaction mechanisms are studied for simulation of production of these radioisotopes in the TALYS, EMPIRE & LISE++ reaction codes, then parameters and different models of nuclear level density as one of the most important components in statistical reaction models are adjusted for optimum production of desired radioactive yields.

Anisotropic Rotational Diffusion Studied by Nuclear Spin Relaxation and Molecular Dynamics Simulation: An Undergraduate Physical Chemistry Laboratory

ERIC Educational Resources Information Center

Fuson, Michael M.

2017-01-01

Laboratories studying the anisotropic rotational diffusion of bromobenzene using nuclear spin relaxation and molecular dynamics simulations are described. For many undergraduates, visualizing molecular motion is challenging. Undergraduates rarely encounter laboratories that directly assess molecular motion, and so the concept remains an…

Molecular dynamics simulations to study the solvent influence on protein structure

NASA Astrophysics Data System (ADS)

Dominguez, Hector

2016-05-01

Molecular simulations were carried out to study the influence of different water models in two protein systems. Most of the solvents used in protein simulations, e.g., SPC/E or TIP3P, fail to reproduce the bulk water static dielectric constant. Recently a new water model, TIP4P/ɛ, which reproduces the experimental dielectric constant was reported. Therefore, simulations for two different proteins, Lysozyme and Ubiquitin with SPC/E, TIP3P and TIP4P/ɛ solvents were carried out. Dielectric constants and structural properties were calculated and comparisons were conducted. The structural properties between the three models are very similar, however, the dielectric constants are different in each case.

Analytical Finite Element Simulation Model for Structural Crashworthiness Prediction

DOT National Transportation Integrated Search

1974-02-01

The analytical development and appropriate derivations are presented for a simulation model of vehicle crashworthiness prediction. Incremental equations governing the nonlinear elasto-plastic dynamic response of three-dimensional frame structures are...

Local structural change in zircon following radiation damage accumulation. Observation by 29Si nuclear magnetic resonance

NASA Astrophysics Data System (ADS)

Farnan, I.; Trachenko, K.

2003-04-01

29Si nuclear magnetic resonance (NMR) is a one of the most useful probes of the local structure of silicates. One of the results of recent studies of naturally radiation damaged zircons is that there is an evolution of the local structure in both crystalline and amorphous fractions of partially metamict zircon as a function of accumulated α-dose. We have examined the evolution of this local structure within the framework of several models of damage accumulation. The total number of displaced atoms produced per α-decay as function of accumulated dose, as measured by NMR, is not consistent with the idea of multiple overlap events being responsible for the evolution of the total damaged fraction. However, increased connectivity in the damaged region as the number of α-events increases is correlated to the degree of cascade overlap. The results of large scale atomistic (MD) simulations of heavy nuclei recoils at realistic energies (70keV) are consistent with the NMR quantification and also with TEM estimates of the diameters of damaged regions. The local heterogeneity (density and bonding) in the damaged area in the simulations is consistent with the existence of connected silicate tetrahedra. Detailed experiments on the annealing of damaged zircons at 500 and 600^oC have been performed. These show that a significant energetic barrier to the recrystallisation exists at these temperatures once a small fraction of damaged material has been recrystallised. This correlates well with the degree of cascade overlap. Indicating that the more connected SiO_4 tetrahedra present this barrier. A sample with very little cascade overlap can be annealed to ˜97% crystallinity at these temperatures.

STOCK: Structure mapper and online coarse-graining kit for molecular simulations

DOE PAGES

Bevc, Staš; Junghans, Christoph; Praprotnik, Matej

2015-03-15

We present a web toolkit STructure mapper and Online Coarse-graining Kit for setting up coarse-grained molecular simulations. The kit consists of two tools: structure mapping and Boltzmann inversion tools. The aim of the first tool is to define a molecular mapping from high, e.g. all-atom, to low, i.e. coarse-grained, resolution. Using a graphical user interface it generates input files, which are compatible with standard coarse-graining packages, e.g. VOTCA and DL_CGMAP. Our second tool generates effective potentials for coarse-grained simulations preserving the structural properties, e.g. radial distribution functions, of the underlying higher resolution model. The required distribution functions can be providedmore » by any simulation package. Simulations are performed on a local machine and only the distributions are uploaded to the server. The applicability of the toolkit is validated by mapping atomistic pentane and polyalanine molecules to a coarse-grained representation. Effective potentials are derived for systems of TIP3P (transferable intermolecular potential 3 point) water molecules and salt solution. The presented coarse-graining web toolkit is available at http://stock.cmm.ki.si.« less

Simulation of irradiation hardening of Zircaloy within plate-type dispersion nuclear fuel elements

NASA Astrophysics Data System (ADS)

Jiang, Yijie; Wang, Qiming; Cui, Yi; Huo, Yongzhong; Ding, Shurong

2011-06-01

Within plate-type dispersion nuclear fuel elements, the metal matrix and cladding attacked continuously by fast neutrons undergo irradiation hardening, which might have remarkable effects upon the mechanical behaviors within fuel elements. In this paper, with the irradiation hardening effect of metal materials mainly considered together with irradiation growth effect of the cladding, the three-dimensional large-deformation constitutive relations for the metal matrix and cladding are developed. The method of virtual temperature increase in the previous studies is further developed to model the irradiation swelling of fuel particles; the method of anisotropic thermal expansion is introduced to model irradiation growth of the cladding; and a method of multi-step-temperature loading is proposed to simulate the coupling features of irradiation-induced swelling of the fuel particles together with irradiation growth of the cladding. Above all, based on the developed relationship between irradiation growth at certain burnup and the loaded virtual temperatures, with considering that certain burnup corresponds to certain fast neutron fluence, the time-dependent constitutive relation due to irradiation hardening effect is replaced by the virtual-temperature-dependent one which is introduced into the commercial software to simulate the irradiation hardening effects of the matrix and cladding. Numerical simulations of the irradiation-induced mechanical behaviors are implemented with the finite element method in consideration of the micro-structure of the fuel meat. The obtained results indicate that when the irradiation hardening effects are introduced into the constitutive relations of the metal matrix and cladding: (1) higher maximum Mises stresses for certain burnup at the matrix exist with the equivalent plastic strains remaining almost the same at lower burnups; (2) the maximum Mises stresses for certain burnup at the cladding are enhanced while the maximum equivalent

Nanoscale stiffness topography reveals structure and mechanics of the transport barrier in intact nuclear pore complexes.

PubMed

Bestembayeva, Aizhan; Kramer, Armin; Labokha, Aksana A; Osmanović, Dino; Liashkovich, Ivan; Orlova, Elena V; Ford, Ian J; Charras, Guillaume; Fassati, Ariberto; Hoogenboom, Bart W

2015-01-01

The nuclear pore complex (NPC) is the gate for transport between the cell nucleus and the cytoplasm. Small molecules cross the NPC by passive diffusion, but molecules larger than ∼5 nm must bind to nuclear transport receptors to overcome a selective barrier within the NPC. Although the structure and shape of the cytoplasmic ring of the NPC are relatively well characterized, the selective barrier is situated deep within the central channel of the NPC and depends critically on unstructured nuclear pore proteins, and is therefore not well understood. Here, we show that stiffness topography with sharp atomic force microscopy tips can generate nanoscale cross-sections of the NPC. The cross-sections reveal two distinct structures, a cytoplasmic ring and a central plug structure, which are consistent with the three-dimensional NPC structure derived from electron microscopy. The central plug persists after reactivation of the transport cycle and resultant cargo release, indicating that the plug is an intrinsic part of the NPC barrier. Added nuclear transport receptors accumulate on the intact transport barrier and lead to a homogenization of the barrier stiffness. The observed nanomechanical properties in the NPC indicate the presence of a cohesive barrier to transport and are quantitatively consistent with the presence of a central condensate of nuclear pore proteins in the NPC channel.

Nanoscale stiffness topography reveals structure and mechanics of the transport barrier in intact nuclear pore complexes

PubMed Central

Labokha, Aksana A.; Osmanović, Dino; Liashkovich, Ivan; Orlova, Elena V.; Ford, Ian J.; Charras, Guillaume; Fassati, Ariberto; Hoogenboom, Bart W.

2014-01-01

The nuclear pore complex (NPC) is the gate for transport between the cell nucleus and the cytoplasm. Small molecules cross the NPC by passive diffusion, but molecules larger than ~5 nm must bind to nuclear transport receptors to overcome a selective barrier within the NPC1. Whilst the structure and shape of the cytoplasmic ring of the NPC are relatively well characterized2-5, the selective barrier is situated deep within the central channel of the NPC and depends critically on unstructured nuclear pore proteins5,6, and is therefore not well understood. Here, we show that stiffness topography7 with sharp atomic force microscopy tips can generate nanoscale cross sections of the NPC. The cross sections reveal two distinct structures, a cytoplasmic ring and a central plug structure, which are consistent with the three-dimensional NPC structure derived from electron microscopy2-5. The central plug persists after reactivation of the transport cycle and resultant cargo release, indicating that the plug is an intrinsic part of the NPC barrier. Added nuclear transport receptors accumulate on the intact transport barrier and lead to a homogenization of the barrier stiffness. The observed nanomechanical properties in the NPC indicate the presence of a cohesive barrier to transport, and are quantitatively consistent with the presence of a central condensate of nuclear pore proteins in the NPC channel. PMID:25420031

Nanoscale stiffness topography reveals structure and mechanics of the transport barrier in intact nuclear pore complexes

NASA Astrophysics Data System (ADS)

Bestembayeva, Aizhan; Kramer, Armin; Labokha, Aksana A.; Osmanović, Dino; Liashkovich, Ivan; Orlova, Elena V.; Ford, Ian J.; Charras, Guillaume; Fassati, Ariberto; Hoogenboom, Bart W.

2015-01-01

The nuclear pore complex (NPC) is the gate for transport between the cell nucleus and the cytoplasm. Small molecules cross the NPC by passive diffusion, but molecules larger than ∼5 nm must bind to nuclear transport receptors to overcome a selective barrier within the NPC. Although the structure and shape of the cytoplasmic ring of the NPC are relatively well characterized, the selective barrier is situated deep within the central channel of the NPC and depends critically on unstructured nuclear pore proteins, and is therefore not well understood. Here, we show that stiffness topography with sharp atomic force microscopy tips can generate nanoscale cross-sections of the NPC. The cross-sections reveal two distinct structures, a cytoplasmic ring and a central plug structure, which are consistent with the three-dimensional NPC structure derived from electron microscopy. The central plug persists after reactivation of the transport cycle and resultant cargo release, indicating that the plug is an intrinsic part of the NPC barrier. Added nuclear transport receptors accumulate on the intact transport barrier and lead to a homogenization of the barrier stiffness. The observed nanomechanical properties in the NPC indicate the presence of a cohesive barrier to transport and are quantitatively consistent with the presence of a central condensate of nuclear pore proteins in the NPC channel.

Numerical Simulation of Blast Action on Civil Structures in Urban Environment

NASA Astrophysics Data System (ADS)

Valger, Svetlana A.; Fedorova, Natalya N.; Fedorov, Alexander V.

2017-10-01

Nowadays, a lot of industrial accidents accompanied by explosions are happening throughout the world. Also, increase in the number of terrorist acts committed by means of explosions is observed. For improving safety of buildings and structures it is necessary to raise their resistance to explosive effects, as well as to be able to predict degree of potential damage upon explosive loads of various intensities. One of the principal goals in designing the structure resistant to explosive effects is to determine the dynamic response of structures to the impact of the blast wave. To this end, the transient pressure loads on the walls of the civil engineering structures are to be determined. The simulation of explosion is highly complicated, involving an explosion causing the shock wave propagation in air and then interaction with a structure. The engineering-level techniques permit one to estimate an explosive shock impact only for isolated buildings. The complexity of the building, the presence of nearby structures and the surrounding environment cannot be taken into account. Advanced computer aid engineering (CAE) software techniques combined with the latest methods of discrete three-dimensional city modelling permits one to simulate and analyse the effects of explosions in urban areas with a precision which previously was not possible. In the paper, the simulation results are presented of shock wave forming due to a spherical explosive charge and its propagation in the vicinity of geometrical configuration imitating an urban environment. The numerical simulation of a flow in the vicinity of prisms of different cross-sections and heights located on a flat plate was performed. The calculations are carried out in a three-dimensional non-viscous formulation using ANSYS software. On a basis of simulation results, a complex wave structures were analysed, and all the peculiarities of flows and pressure history records on building walls were described and explained. The

Self-propelled swimming simulations of bio-inspired smart structures.

PubMed

Daghooghi, Mohsen; Borazjani, Iman

2016-08-09

This paper presents self-propelled swimming simulations of a foldable structure, whose folded configuration is a box. For self-locomotion through water the structure unfolds and undulates. To guide the design of the structure and understand how it should undulate to achieve either highest speed or maximize efficiency during locomotion, several kinematic parameters were systematically varied in the simulations: the wave type (standing wave versus traveling wave), the smoothness of undulations (smooth undulations versus undulations of rigid links), the mode of undulations (carangiform: mackerel-like versus anguilliform: eel-like undulations), and the maximum amplitude of undulations. We show that the swimmers with standing wave are slow and inefficient because they are not able to produce thrust using the added-mass mechanism. Among the tested types of undulation at low Reynolds number (Re) regime of [Formula: see text] (Strouhal number of about 1.0), structures that employ carangiform undulations can swim faster, whereas anguilliform swimmers are more economic, i.e., using less power they can swim a longer distance. Another finding of our simulations is that structures which are made of rigid links are typically less efficient (lower propulsive and power efficiencies and also lower swimming speed) compared with smoothly undulating ones because a higher added-mass force is generated by smooth undulations. The wake of all the swimmers bifurcated at the low Re regime because of the higher lateral relative to the axial velocity (high Strouhal number) that advects the vortices laterally creating a double row of vortices in the wake. In addition, we show that the wake cannot be used to predict the performance of the swimmers because the net force in each cycle is zero for self-propelled bodies and the pressure term is not negligible compared to the other terms.

Amyloid oligomer structure characterization from simulations: A general method

NASA Astrophysics Data System (ADS)

Nguyen, Phuong H.; Li, Mai Suan; Derreumaux, Philippe

2014-03-01

Amyloid oligomers and plaques are composed of multiple chemically identical proteins. Therefore, one of the first fundamental problems in the characterization of structures from simulations is the treatment of the degeneracy, i.e., the permutation of the molecules. Second, the intramolecular and intermolecular degrees of freedom of the various molecules must be taken into account. Currently, the well-known dihedral principal component analysis method only considers the intramolecular degrees of freedom, and other methods employing collective variables can only describe intermolecular degrees of freedom at the global level. With this in mind, we propose a general method that identifies all the structures accurately. The basis idea is that the intramolecular and intermolecular states are described in terms of combinations of single-molecule and double-molecule states, respectively, and the overall structures of oligomers are the product basis of the intramolecular and intermolecular states. This way, the degeneracy is automatically avoided. The method is illustrated on the conformational ensemble of the tetramer of the Alzheimer's peptide Aβ9-40, resulting from two atomistic molecular dynamics simulations in explicit solvent, each of 200 ns, starting from two distinct structures.

Fermi liquid, clustering, and structure factor in dilute warm nuclear matter

NASA Astrophysics Data System (ADS)

Röpke, G.; Voskresensky, D. N.; Kryukov, I. A.; Blaschke, D.

2018-02-01

Properties of nuclear systems at subsaturation densities can be obtained from different approaches. We demonstrate the use of the density autocorrelation function which is related to the isothermal compressibility and, after integration, to the equation of state. This way we connect the Landau Fermi liquid theory well elaborated in nuclear physics with the approaches to dilute nuclear matter describing cluster formation. A quantum statistical approach is presented, based on the cluster decomposition of the polarization function. The fundamental quantity to be calculated is the dynamic structure factor. Comparing with the Landau Fermi liquid theory which is reproduced in lowest approximation, the account of bound state formation and continuum correlations gives the correct low-density result as described by the second virial coefficient and by the mass action law (nuclear statistical equilibrium). Going to higher densities, the inclusion of medium effects is more involved compared with other quantum statistical approaches, but the relation to the Landau Fermi liquid theory gives a promising approach to describe not only thermodynamic but also collective excitations and non-equilibrium properties of nuclear systems in a wide region of the phase diagram.

Modular Approach to Structural Simulation for Vehicle Crashworthiness Prediction

DOT National Transportation Integrated Search

1975-03-01

A modular formulation for simulation of the structural deformation and deceleration of a vehicle for crashworthiness and collision compatibility is presented. This formulation includes three dimensional beam elements, various spring elements, rigid b...

Structural dynamics of the lac repressor-DNA complex revealed by a multiscale simulation.

PubMed

Villa, Elizabeth; Balaeff, Alexander; Schulten, Klaus

2005-05-10

A multiscale simulation of a complex between the lac repressor protein (LacI) and a 107-bp-long DNA segment is reported. The complex between the repressor and two operator DNA segments is described by all-atom molecular dynamics; the size of the simulated system comprises either 226,000 or 314,000 atoms. The DNA loop connecting the operators is modeled as a continuous elastic ribbon, described mathematically by the nonlinear Kirchhoff differential equations with boundary conditions obtained from the coordinates of the terminal base pairs of each operator. The forces stemming from the looped DNA are included in the molecular dynamics simulations; the loop structure and the forces are continuously recomputed because the protein motions during the simulations shift the operators and the presumed termini of the loop. The simulations reveal the structural dynamics of the LacI-DNA complex in unprecedented detail. The multiple domains of LacI exhibit remarkable structural stability during the simulation, moving much like rigid bodies. LacI is shown to absorb the strain from the looped DNA mainly through its mobile DNA-binding head groups. Even with large fluctuating forces applied, the head groups tilt strongly and keep their grip on the operator DNA, while the remainder of the protein retains its V-shaped structure. A simulated opening of the cleft of LacI by 500-pN forces revealed the interactions responsible for locking LacI in the V-conformation.

NVR-BIP: Nuclear Vector Replacement using Binary Integer Programming for NMR Structure-Based Assignments.

PubMed

Apaydin, Mehmet Serkan; Çatay, Bülent; Patrick, Nicholas; Donald, Bruce R

2011-05-01

Nuclear magnetic resonance (NMR) spectroscopy is an important experimental technique that allows one to study protein structure and dynamics in solution. An important bottleneck in NMR protein structure determination is the assignment of NMR peaks to the corresponding nuclei. Structure-based assignment (SBA) aims to solve this problem with the help of a template protein which is homologous to the target and has applications in the study of structure-activity relationship, protein-protein and protein-ligand interactions. We formulate SBA as a linear assignment problem with additional nuclear overhauser effect constraints, which can be solved within nuclear vector replacement's (NVR) framework (Langmead, C., Yan, A., Lilien, R., Wang, L. and Donald, B. (2003) A Polynomial-Time Nuclear Vector Replacement Algorithm for Automated NMR Resonance Assignments. Proc. the 7th Annual Int. Conf. Research in Computational Molecular Biology (RECOMB) , Berlin, Germany, April 10-13, pp. 176-187. ACM Press, New York, NY. J. Comp. Bio. , (2004), 11, pp. 277-298; Langmead, C. and Donald, B. (2004) An expectation/maximization nuclear vector replacement algorithm for automated NMR resonance assignments. J. Biomol. NMR , 29, 111-138). Our approach uses NVR's scoring function and data types and also gives the option of using CH and NH residual dipolar coupling (RDCs), instead of NH RDCs which NVR requires. We test our technique on NVR's data set as well as on four new proteins. Our results are comparable to NVR's assignment accuracy on NVR's test set, but higher on novel proteins. Our approach allows partial assignments. It is also complete and can return the optimum as well as near-optimum assignments. Furthermore, it allows us to analyze the information content of each data type and is easily extendable to accept new forms of input data, such as additional RDCs.

National Nuclear Data Center

Science.gov Websites

reaction data Sigma Retrieval & Plotting Nuclear structure & decay Data Nuclear Science References Experimental Unevaluated Nuclear Data List Evaluated Nuclear Structure Data File NNDC databases Ground and isomeric states properties Nuclear structure & decay data journal Nuclear reaction model code Tools and

Nuclear spin noise in the central spin model

NASA Astrophysics Data System (ADS)

Fröhling, Nina; Anders, Frithjof B.; Glazov, Mikhail

2018-05-01

We study theoretically the fluctuations of the nuclear spins in quantum dots employing the central spin model which accounts for the hyperfine interaction of the nuclei with the electron spin. These fluctuations are calculated both with an analytical approach using homogeneous hyperfine couplings (box model) and with a numerical simulation using a distribution of hyperfine coupling constants. The approaches are in good agreement. The box model serves as a benchmark with low computational cost that explains the basic features of the nuclear spin noise well. We also demonstrate that the nuclear spin noise spectra comprise a two-peak structure centered at the nuclear Zeeman frequency in high magnetic fields with the shape of the spectrum controlled by the distribution of the hyperfine constants. This allows for direct access to this distribution function through nuclear spin noise spectroscopy.

Filament winding technique, experiment and simulation analysis on tubular structure

NASA Astrophysics Data System (ADS)

Quanjin, Ma; Rejab, M. R. M.; Kaige, Jiang; Idris, M. S.; Harith, M. N.

2018-04-01

Filament winding process has emerged as one of the potential composite fabrication processes with lower costs. Filament wound products involve classic axisymmetric parts (pipes, rings, driveshafts, high-pressure vessels and storage tanks), non-axisymmetric parts (prismatic nonround sections and pipe fittings). Based on the 3-axis filament winding machine has been designed with the inexpensive control system, it is completely necessary to make a relative comparison between experiment and simulation on tubular structure. In this technical paper, the aim of this paper is to perform a dry winding experiment using the 3-axis filament winding machine and simulate winding process on the tubular structure using CADWIND software with 30°, 45°, 60° winding angle. The main result indicates that the 3-axis filament winding machine can produce tubular structure with high winding pattern performance with different winding angle. This developed 3-axis winding machine still has weakness compared to CAWIND software simulation results with high axes winding machine about winding pattern, turnaround impact, process error, thickness, friction impact etc. In conclusion, the 3-axis filament winding machine improvements and recommendations come up with its comparison results, which can intuitively understand its limitations and characteristics.

Simulation of spin label structure and its implication in molecular characterization

PubMed Central

Fajer, Piotr; Fajer, Mikolai; Zawrotny, Michael; Yang, Wei

2016-01-01

Interpretation of EPR from spin labels in terms of structure and dynamics requires knowledge of label behavior. General strategies were developed for simulation of labels used in EPR of proteins. The criteria for those simulations are: (a) exhaustive sampling of rotamer space; (b) consensus of results independent of starting points; (c) inclusion of entropy. These criteria are satisfied only when the number of transitions in any dihedral angle exceeds 100 and the simulation maintains thermodynamic equilibrium. Methods such as conventional MD do not efficiently cross energetic barriers, Simulated Annealing, Monte Carlo or popular Rotamer Library methodologies are potential energy based and ignore entropy (in addition to their specific shortcomings: environment fluctuations, fixed environment or electrostatics). Simulated Scaling method, avoids above flaws by modulating the forcefields between 0 (allowing crossing energy barriers) and full potential (sampling minima). Spin label diffuses on this surface while remaining in thermodynamic equilibrium. Simulations show that: (a) single conformation is rare, often there are 2–4 populated rotamers; (b) position of the NO varies up to 16Å. These results illustrate necessity for caution when interpreting EPR signals in terms of molecular structure. For example the 10–16Å distance change in DEER should not be interpreted as a large conformational change, it can well be a flip about Cα -Cβ bond. Rigorous exploration of possible rotamer structures of a spin label is paramount in signal interpretation. We advocate use of bifunctional labels, which motion is restricted 10,000-fold and the NO position is restricted to 2–5Å. PMID:26478501

The importance of nuclear quantum effects in spectral line broadening of optical spectra and electrostatic properties in aromatic chromophores.

PubMed

Law, Y K; Hassanali, A A

2018-03-14

In this work, we examine the importance of nuclear quantum effects on capturing the line broadening and vibronic structure of optical spectra. We determine the absorption spectra of three aromatic molecules indole, pyridine, and benzene using time dependent density functional theory with several molecular dynamics sampling protocols: force-field based empirical potentials, ab initio simulations, and finally path-integrals for the inclusion of nuclear quantum effects. We show that the absorption spectrum for all these chromophores are similarly broadened in the presence of nuclear quantum effects regardless of the presence of hydrogen bond donor or acceptor groups. We also show that simulations incorporating nuclear quantum effects are able to reproduce the heterogeneous broadening of the absorption spectra even with empirical force fields. The spectral broadening associated with nuclear quantum effects can be accounted for by the broadened distribution of chromophore size as revealed by a particle in the box model. We also highlight the role that nuclear quantum effects have on the underlying electronic structure of aromatic molecules as probed by various electrostatic properties.

The importance of nuclear quantum effects in spectral line broadening of optical spectra and electrostatic properties in aromatic chromophores

NASA Astrophysics Data System (ADS)

Law, Y. K.; Hassanali, A. A.

2018-03-01

In this work, we examine the importance of nuclear quantum effects on capturing the line broadening and vibronic structure of optical spectra. We determine the absorption spectra of three aromatic molecules indole, pyridine, and benzene using time dependent density functional theory with several molecular dynamics sampling protocols: force-field based empirical potentials, ab initio simulations, and finally path-integrals for the inclusion of nuclear quantum effects. We show that the absorption spectrum for all these chromophores are similarly broadened in the presence of nuclear quantum effects regardless of the presence of hydrogen bond donor or acceptor groups. We also show that simulations incorporating nuclear quantum effects are able to reproduce the heterogeneous broadening of the absorption spectra even with empirical force fields. The spectral broadening associated with nuclear quantum effects can be accounted for by the broadened distribution of chromophore size as revealed by a particle in the box model. We also highlight the role that nuclear quantum effects have on the underlying electronic structure of aromatic molecules as probed by various electrostatic properties.

Dynamic Deployment Simulations of Inflatable Space Structures

NASA Technical Reports Server (NTRS)

Wang, John T.

2005-01-01

The feasibility of using Control Volume (CV) method and the Arbitrary Lagrangian Eulerian (ALE) method in LSDYNA to simulate the dynamic deployment of inflatable space structures is investigated. The CV and ALE methods were used to predict the inflation deployments of three folded tube configurations. The CV method was found to be a simple and computationally efficient method that may be adequate for modeling slow inflation deployment sine the inertia of the inflation gas can be neglected. The ALE method was found to be very computationally intensive since it involves the solving of three conservative equations of fluid as well as dealing with complex fluid structure interactions.

Atomistic Simulation and Electronic Structure of Lithium Doped Ionic Liquids: Structure, Transport, and Electrochemical Stability

NASA Technical Reports Server (NTRS)

Haskins, Justin B.; Bauschlicher, Charles W.; Lawson, John W.

2015-01-01

Zero-temperature density functional theory (DFT), density functional theory molecular dynamics (DFT-MD), and classical molecular dynamics using polarizable force fields (PFF-MD) are employed to evaluate the influence of Lithium ion on the structure, transport, and electrochemical stability of three potential ionic liquid electrolytes: N--methyl-N-butylpyrrolidinium bis(trifluoromethanesulfonyl)imide ([pyr14][TFSI]), N--methyl-N-propylpyrrolidinium bis(fluorosulfonyl)imide ([pyr13][FSI]), and 1-ethyl-3--methylimidazolium boron tetrafluoride ([EMIM][BF4]). We characterize the Lithium ion solvation shell through zero-temperature DFT simulations of [Li(Anion)sub n](exp n-1) -clusters, DFT-MD simulations of isolated lithium ions in small ionic liquid systems, and PFF-MD simulations with high Li-doping levels in large ionic liquid systems. At low levels of Li-salt doping, highly stable solvation shells having 2-3 anions are seen in both [pyr14][TFSI] and [pyr13][FSI], while solvation shells with 4 anions dominate in [EMIM][BF sub 4]. At higher levels of doping, we find the formation of complex Li-network structures that increase the frequency of 4 anion-coordinated solvation shells. A comparison of computational and experimental Raman spectra for a wide range of [Li(Anion) sub n](exp n -1) - clusters shows that our proposed structures are consistent with experiment. We estimate the ion diffusion coefficients and quantify both size and simulation time effects. We find estimates of lithium ion diffusion are a reasonable order of magnitude and can be corrected for simulation time effects. Simulation size, on the other hand, is also important, with diffusion coefficients from long PFF-MD simulations of small cells having 20-40% error compared to large-cell values. Finally, we compute the electrochemical window using differences in electronic energy levels of both isolated cation/anion pairs and small ionic liquid systems with Li-salt doping. The single pair and liquid

The Legnaro National Laboratories and the SPES facility: nuclear structure and reactions today and tomorrow

NASA Astrophysics Data System (ADS)

de Angelis, Giacomo; Fiorentini, Gianni

2016-11-01

There is a very long tradition of studying nuclear structure and reactions at the Legnaro National Laboratories (LNL) of the Istituto Nazionale di Fisica Nucleare (Italian Institute of Nuclear Physics). The wide expertise acquired in building and running large germanium arrays has made the laboratories one of the most advanced research centers in γ-ray spectroscopy. The ’gamma group’ has been deeply involved in all the national and international developments of the last 20 years and is currently one of the major contributors to the AGATA project, the first (together with its American counterpart GRETINA) γ-detector array based on γ-ray tracking. This line of research is expected to be strongly boosted by the coming into operation of the SPES radioactive ion beam project, currently under construction at LNL. In this report, written on the occasion of the 40th anniversary of the Nobel prize awarded to Aage Bohr, Ben R Mottelson and Leo Rainwater and particularly focused on the physics of nuclear structure, we intend to summarize the different lines of research that have guided nuclear structure and reaction research at LNL in the last decades. The results achieved have paved the way for the present SPES facility, a new laboratories infrastructure producing and accelerating radioactive ion beams of fission fragments and other isotopes.

Analysis of the transient response of nuclear spins in GaAs with/without nuclear magnetic resonance

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rasly, Mahmoud; Lin, Zhichao; Yamamoto, Masafumi

As an alternative to studying the steady-state responses of nuclear spins in solid state systems, working within a transient-state framework can reveal interesting phenomena. The response of nuclear spins in GaAs to a changing magnetic field was analyzed based on the time evolution of nuclear spin temperature. Simulation results well reproduced our experimental results for the transient oblique Hanle signals observed in an all-electrical spin injection device. The analysis showed that the so called dynamic nuclear polarization can be treated as a cooling tool for the nuclear spins: It works as a provider to exchange spin angular momentum between polarizedmore » electron spins and nuclear spins through the hyperfine interaction, leading to an increase in the nuclear polarization. In addition, a time-delay of the nuclear spin temperature with a fast sweep of the external magnetic field produces a possible transient state for the nuclear spin polarization. On the other hand, the nuclear magnetic resonance acts as a heating tool for a nuclear spin system. This causes the nuclear spin temperature to jump to infinity: i.e., the average nuclear spins along with the nuclear field vanish at resonant fields of {sup 75}As, {sup 69}Ga and {sup 71}Ga, showing an interesting step-dip structure in the oblique Hanle signals. These analyses provide a quantitative understanding of nuclear spin dynamics in semiconductors for application in future computation processing.« less

Nuclear ``pasta'' formation

NASA Astrophysics Data System (ADS)

Schneider, A. S.; Horowitz, C. J.; Hughto, J.; Berry, D. K.

2013-12-01

The formation of complex nonuniform phases of nuclear matter, known as nuclear pasta, is studied with molecular dynamics (MD) simulations containing 51200 nucleons. A phenomenological nuclear interaction is used that reproduces the saturation binding energy and density of nuclear matter. Systems are prepared at an initial density of 0.10fm-3 and then the density is decreased by expanding the simulation volume at different rates to densities of 0.01fm-3 or less. An originally uniform system of nuclear matter is observed to form spherical bubbles (“swiss cheese”), hollow tubes, flat plates (“lasagna”), thin rods (“spaghetti”) and, finally, nearly spherical nuclei with decreasing density. We explicitly observe nucleation mechanisms, with decreasing density, for these different pasta phase transitions. Topological quantities known as Minkowski functionals are obtained to characterize the pasta shapes. Different pasta shapes are observed depending on the expansion rate. This indicates nonequilibrium effects. We use this to determine the best ways to obtain lower energy states of the pasta system from MD simulations and to place constraints on the equilibration time of the system.

Nuclear Data Networks

Science.gov Websites

calibrations. NSDD The international network of Nuclear Structure and Decay Data evaluators Group of and updating of nuclear structure data contained in Evaluated Nuclear Structure Data File (ENSDF

Physics with gamma-beams and charged particle detectors: I) Nuclear structure II) Nuclear astrophysics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gai, Moshe

The Charged Particle Working Group (CPWG) is proposing to construct large area Silicon Strip Detector (SSD), a gas Time Projection Chamber detector read by an electronic readout system (eTPC) and a Bubble Chamber (BC) containing superheated high purity water to be used in measurements utilizing intense gamma-ray beams from the newly constructed ELI-NP facility at Magurele, Bucharest in Romania. We intend to use the SSD and eTPC detectors to address essential problems in nuclear structure physics, such as clustering and the many alpha-decay of light nuclei such as {sup 12}C and {sup 16}O. All three detectors (SSD, eTPC and BC)more » will be used to address central problems in nuclear astrophysics such as the astrophysical cross section factor of the {sup 12}C(α,γ) reaction and other processes central to stellar evolution. The CPWG intends to submit to the ELI-NP facility a Technical Design Report (TDR) for the proposed detectors.« less

10. Photocopy of drawing, February 1958, NUCLEAR REACTOR FACILITY, STRUCTURAL ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

10. Photocopy of drawing, February 1958, NUCLEAR REACTOR FACILITY, STRUCTURAL CROSS SECTION. Giffals & Vallet, Inc., L. Rosetti, Associated Architects and Engineers, Detroit, Michigan; and U.S. Army Engineer Division, New England Corps of Engineers, Boston, Massachusetts. Drawing Number 35-84-04. (Original: AMTL Engineering Division, Watertown). - Watertown Arsenal, Building No. 100, Wooley Avenue, Watertown, Middlesex County, MA

Natural circulating passive cooling system for nuclear reactor containment structure

DOEpatents

Gou, Perng-Fei; Wade, Gentry E.

1990-01-01

A passive cooling system for the contaminant structure of a nuclear reactor plant providing protection against overpressure within the containment attributable to inadvertent leakage or rupture of the system components. The cooling system utilizes natural convection for transferring heat imbalances and enables the discharge of irradiation free thermal energy to the atmosphere for heat disposal from the system.

A new equation of state Based on Nuclear Statistical Equilibrium for Core-Collapse Simulations

NASA Astrophysics Data System (ADS)

Furusawa, Shun; Yamada, Shoichi; Sumiyoshi, Kohsuke; Suzuki, Hideyuki

2012-09-01

We calculate a new equation of state for baryons at sub-nuclear densities for the use in core-collapse simulations of massive stars. The formulation is the nuclear statistical equilibrium description and the liquid drop approximation of nuclei. The model free energy to minimize is calculated by relativistic mean field theory for nucleons and the mass formula for nuclei with atomic number up to ~ 1000. We have also taken into account the pasta phase. We find that the free energy and other thermodynamical quantities are not very different from those given in the standard EOSs that adopt the single nucleus approximation. On the other hand, the average mass is systematically different, which may have an important effect on the rates of electron captures and coherent neutrino scatterings on nuclei in supernova cores.

Elastic Network Model of a Nuclear Transport Complex

NASA Astrophysics Data System (ADS)

Ryan, Patrick; Liu, Wing K.; Lee, Dockjin; Seo, Sangjae; Kim, Young-Jin; Kim, Moon K.

2010-05-01

The structure of Kap95p was obtained from the Protein Data Bank (www.pdb.org) and analyzed RanGTP plays an important role in both nuclear protein import and export cycles. In the nucleus, RanGTP releases macromolecular cargoes from importins and conversely facilitates cargo binding to exportins. Although the crystal structure of the nuclear import complex formed by importin Kap95p and RanGTP was recently identified, its molecular mechanism still remains unclear. To understand the relationship between structure and function of a nuclear transport complex, a structure-based mechanical model of Kap95p:RanGTP complex is introduced. In this model, a protein structure is simply modeled as an elastic network in which a set of coarse-grained point masses are connected by linear springs representing biochemical interactions at atomic level. Harmonic normal mode analysis (NMA) and anharmonic elastic network interpolation (ENI) are performed to predict the modes of vibrations and a feasible pathway between locked and unlocked conformations of Kap95p, respectively. Simulation results imply that the binding of RanGTP to Kap95p induces the release of the cargo in the nucleus as well as prevents any new cargo from attaching to the Kap95p:RanGTP complex.

Simulation Study of Near-Surface Coupling of Nuclear Devices vs. Equivalent High-Explosive Charges

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fournier, Kevin B; Walton, Otis R; Benjamin, Russ

2014-09-29

A computational study was performed to examine the differences in near-surface ground-waves and air-blast waves generated by high-explosive energy sources and those generated by much higher energy - density low - yield nuclear sources. The study examined the effect of explosive-source emplacement (i.e., height-of-burst, HOB, or depth-of-burial, DOB) over a range from depths of -35m to heights of 20m, for explosions with an explosive yield of 1-kt . The chemical explosive was modeled by a JWL equation-of-state model for a ~14m diameter sphere of ANFO (~1,200,000kg – 1 k t equivalent yield ), and the high-energy-density source was modeled asmore » a one tonne (1000 kg) plasma of ‘Iron-gas’ (utilizing LLNL’s tabular equation-of-state database, LEOS) in a 2m diameter sphere, with a total internal-energy content equivalent to 1 k t . A consistent equivalent-yield coupling-factor approach was developed to compare the behavior of the two sources. The results indicate that the equivalent-yield coupling-factor for air-blasts from 1 k t ANFO explosions varies monotonically and continuously from a nearly perfec t reflected wave off of the ground surface for a HOB ≈ 20m, to a coupling factor of nearly zero at DOB ≈ -25m. The nuclear air - blast coupling curve, on the other hand, remained nearly equal to a perfectly reflected wave all the way down to HOB’s very near zero, and then quickly dropped to a value near zero for explosions with a DOB ≈ -10m. The near - surface ground - wave traveling horizontally out from the explosive source region to distances of 100’s of meters exhibited equivalent - yield coupling - factors t hat varied nearly linearly with HOB/DOB for the simulated ANFO explosive source, going from a value near zero at HOB ≈ 5m to nearly one at DOB ≈ -25m. The nuclear-source generated near-surface ground wave coupling-factor remained near zero for almost all HOB’s greater than zero, and then appeared to vary nearly - linearly with depth

THE AIMS AND ACTIVITIES OF THE INTERNATIONAL NETWORK OF NUCLEAR STRUCTURE AND DECAY DATA EVALUATORS.

DOE Office of Scientific and Technical Information (OSTI.GOV)

NICHOLS,A.L.; TULI, J.K.

International Network of Nuclear Structure and Decay Data (NSDD) Evaluators consists of a number of evaluation groups and data service centers in several countries that appreciate the merits of working together to maintain and ensure the quality and comprehensive content of the ENSDF database (Evaluated Nuclear Structure Data File). Biennial meetings of the network are held under the auspices of the International Atomic Energy Agency (IAEA) to assign evaluation responsibilities, monitor progress, discuss improvements and emerging difficulties, and agree on actions to be undertaken by individual members. The evaluated data and bibliographic details are made available to users via variousmore » media, such as the journals ''Nuclear Physics A'' and ''Nuclear Data Sheets'', the World Wide Web, on CD-ROM, wall charts of the nuclides and ''Nuclear Wallet Cards''. While the ENSDF master database is maintained by the US National Nuclear Data Center at the Brookhaven National Laboratory, these data are also available from other nuclear data centers including the IAEA Nuclear Data Section. The Abdus Salam International Centre for Theoretical Physics (ICTP), Trieste, Italy, in cooperation with the IAEA, organizes workshops on NSDD at regular intervals. The primary aims of these particular workshops are to provide hands-on training in the data evaluation processes, and to encourage new evaluators to participate in NSDD activities. The technical contents of these NSDD workshops are described, along with the rationale for the inclusion of various topics.« less

The structure of aqueous sodium hydroxide solutions: a combined solution x-ray diffraction and simulation study.

PubMed

Megyes, Tünde; Bálint, Szabolcs; Grósz, Tamás; Radnai, Tamás; Bakó, Imre; Sipos, Pál

2008-01-28

To determine the structure of aqueous sodium hydroxide solutions, results obtained from x-ray diffraction and computer simulation (molecular dynamics and Car-Parrinello) have been compared. The capabilities and limitations of the methods in describing the solution structure are discussed. For the solutions studied, diffraction methods were found to perform very well in describing the hydration spheres of the sodium ion and yield structural information on the anion's hydration structure. Classical molecular dynamics simulations were not able to correctly describe the bulk structure of these solutions. However, Car-Parrinello simulation proved to be a suitable tool in the detailed interpretation of the hydration sphere of ions and bulk structure of solutions. The results of Car-Parrinello simulations were compared with the findings of diffraction experiments.

A review of quasi-coherent structures in a numerically simulated turbulent boundary layer

NASA Technical Reports Server (NTRS)

Robinson, S. K.; Kline, S. J.; Spalart, P. R.

1989-01-01

Preliminary results of a comprehensive study of the structural aspects of a numerically simulated number turbulent boundary layer are presented. A direct Navier-Stokes simulation of a flat-plate, zero pressure gradient boundary layer at Re0 = 670 was used. Most of the known nonrandom, coherent features of turbulent boundary layers are confirmed in the simulation, and several new aspects of their spatial character are reported. The spatial relationships between many of the various structures are described, forming the basis for a more complete kinematical picture of boundary layer physics than has been previously known. In particular, the importance of vortex structures of various forms to the generation of Reynolds shear stress is investigated.

Reduction of Simulation Times for High-Q Structures using the Resonance Equation

DOE PAGES

Hall, Thomas Wesley; Bandaru, Prabhakar R.; Rees, Daniel Earl

2015-11-17

Simulating steady state performance of high quality factor (Q) resonant RF structures is computationally difficult for structures with sizes on the order of more than a few wavelengths because of the long times (on the order of ~ 0.1 ms) required to achieve steady state in comparison with maximum time step that can be used in the simulation (typically, on the order of ~ 1 ps). This paper presents analytical and computational approaches that can be used to accelerate the simulation of the steady state performance of such structures. The basis of the proposed approach is the utilization of amore » larger amplitude signal at the beginning to achieve steady state earlier relative to the nominal input signal. Finally, the methodology for finding the necessary input signal is then discussed in detail, and the validity of the approach is evaluated.« less

Nuclear matrix and hnRNP share a common structural constituent associated with premessenger RNA.

PubMed Central

Gallinaro, H; Puvion, E; Kister, L; Jacob, M

1983-01-01

Nuclear matrix and heterogeneous nuclear ribonucleoprotein (hnRNP) were compared to establish whether premessenger RNA (premRNA) was associated with a same constituent in both structures. The isolation of nuclear matrix included the removal of chromatin and of 0.4 M KCl-soluble material. HnRNP, isolated by a standard method was also treated by 0.4 M KCl. Both isolation procedures caused the removal of DNA, histones, a fraction of small nuclear RNA and of nonhistone proteins including the hnRNP proteins in the 30 000-40 000 mol. wt. range. High resolution autoradiography showed that hnRNA remained associated with the residual fibrils in both structures. They both contained the same premRNA and maturation products as shown by the analysis of the transcripts of the early region 3 of adenovirus 2. In addition, the small nuclear RNA and protein of the salt-resistant complexes were also present in the matrix. The results are compatible with the idea that the salt-resistant complexes from hnRNP constitute the fibrils associated with premRNA in the nucleoplasmic matrix. The fibrils may be the basic unit of splicing and their organization in matrix might provide the spatial configuration necessary for regulation. Images Fig. 2. Fig. 3. Fig. 4. Fig. 5. Fig. 7. PMID:6557026

Analysis of simulated high burnup nuclear fuel by laser induced breakdown spectroscopy

NASA Astrophysics Data System (ADS)

Singh, Manjeet; Sarkar, Arnab; Banerjee, Joydipta; Bhagat, R. K.

2017-06-01

Advanced Heavy Water Reactor (AHWR) grade (Th-U)O2 fuel sample and Simulated High Burn-Up Nuclear Fuels (SIMFUEL) samples mimicking the 28 and 43 GWd/Te irradiated burn-up fuel were studied using laser-induced breakdown spectroscopy (LIBS) setup in a simulated hot-cell environment from a distance of > 1.5 m. Resolution of < 38 pm has been used to record the complex spectra of the SIMFUEL samples. By using spectrum comparison and database matching > 60 emission lines of fission products was identified. Among them only a few emission lines were found to generate calibration curves. The study demonstrates the possibility to investigate impurities at concentrations around hundreds of ppm, rapidly at atmospheric pressure without any sample preparation. The results of Ba and Mo showed the advantage of LIBS analysis over traditional methods involving sample dissolution, which introduces possible elemental loss. Limits of detections (LOD) under Ar atmosphere shows significant improvement, which is shown to be due to the formation of stable plasma.

Nuclear Engine System Simulation (NESS). Volume 1: Program user's guide

NASA Astrophysics Data System (ADS)

Pelaccio, Dennis G.; Scheil, Christine M.; Petrosky, Lyman J.

1993-03-01

A Nuclear Thermal Propulsion (NTP) engine system design analysis tool is required to support current and future Space Exploration Initiative (SEI) propulsion and vehicle design studies. Currently available NTP engine design models are those developed during the NERVA program in the 1960's and early 1970's and are highly unique to that design or are modifications of current liquid propulsion system design models. To date, NTP engine-based liquid design models lack integrated design of key NTP engine design features in the areas of reactor, shielding, multi-propellant capability, and multi-redundant pump feed fuel systems. Additionally, since the SEI effort is in the initial development stage, a robust, verified NTP analysis design tool could be of great use to the community. This effort developed an NTP engine system design analysis program (tool), known as the Nuclear Engine System Simulation (NESS) program, to support ongoing and future engine system and stage design study efforts. In this effort, Science Applications International Corporation's (SAIC) NTP version of the Expanded Liquid Engine Simulation (ELES) program was modified extensively to include Westinghouse Electric Corporation's near-term solid-core reactor design model. The ELES program has extensive capability to conduct preliminary system design analysis of liquid rocket systems and vehicles. The program is modular in nature and is versatile in terms of modeling state-of-the-art component and system options as discussed. The Westinghouse reactor design model, which was integrated in the NESS program, is based on the near-term solid-core ENABLER NTP reactor design concept. This program is now capable of accurately modeling (characterizing) a complete near-term solid-core NTP engine system in great detail, for a number of design options, in an efficient manner. The following discussion summarizes the overall analysis methodology, key assumptions, and capabilities associated with the NESS presents an

Nuclear Engine System Simulation (NESS). Volume 1: Program user's guide

NASA Technical Reports Server (NTRS)

Pelaccio, Dennis G.; Scheil, Christine M.; Petrosky, Lyman J.

1993-01-01

A Nuclear Thermal Propulsion (NTP) engine system design analysis tool is required to support current and future Space Exploration Initiative (SEI) propulsion and vehicle design studies. Currently available NTP engine design models are those developed during the NERVA program in the 1960's and early 1970's and are highly unique to that design or are modifications of current liquid propulsion system design models. To date, NTP engine-based liquid design models lack integrated design of key NTP engine design features in the areas of reactor, shielding, multi-propellant capability, and multi-redundant pump feed fuel systems. Additionally, since the SEI effort is in the initial development stage, a robust, verified NTP analysis design tool could be of great use to the community. This effort developed an NTP engine system design analysis program (tool), known as the Nuclear Engine System Simulation (NESS) program, to support ongoing and future engine system and stage design study efforts. In this effort, Science Applications International Corporation's (SAIC) NTP version of the Expanded Liquid Engine Simulation (ELES) program was modified extensively to include Westinghouse Electric Corporation's near-term solid-core reactor design model. The ELES program has extensive capability to conduct preliminary system design analysis of liquid rocket systems and vehicles. The program is modular in nature and is versatile in terms of modeling state-of-the-art component and system options as discussed. The Westinghouse reactor design model, which was integrated in the NESS program, is based on the near-term solid-core ENABLER NTP reactor design concept. This program is now capable of accurately modeling (characterizing) a complete near-term solid-core NTP engine system in great detail, for a number of design options, in an efficient manner. The following discussion summarizes the overall analysis methodology, key assumptions, and capabilities associated with the NESS presents an

Theoretical interpretation of the nuclear structure of 88Se within the ACM and the QPM models.

NASA Astrophysics Data System (ADS)

Gratchev, I. N.; Thiamova, G.; Alexa, P.; Simpson, G. S.; Ramdhane, M.

2018-02-01

The four-parameter algebraic collective model (ACM) Hamiltonian is used to describe the nuclear structure of 88Se. It is shown that the ACM is capable of providing a reasonable description of the excitation energies and relative positions of the ground-state band and γ band. The most probable interpretation of the nuclear structure of 88Se is that of a transitional nucleus. The Quasiparticle-plus-Phonon Model (QPM) was also applied to describe the nuclear motion in 88Se. Preliminarily calculations show that the collectivity of second excited state {2}2+ is weak and that this state contains a strong two-quasiparticle component.

Structural materials from lunar simulants through thermal liquefaction

NASA Technical Reports Server (NTRS)

Desai, Chandra S.; Girdner, Kirsten

1992-01-01

Thermal liquefaction that allows development of intermediate ceramic composites from a lunar simulant with various admixtures is used to develop structural materials for construction on the moon. Bending and compressive properties of resulting composites are obtained from laboratory tests and evaluated with respect to the use of three different types and fibers.

The Azimuth Structure of Nuclear Collisions — I

NASA Astrophysics Data System (ADS)

Trainor, Thomas A.; Kettler, David T.

We describe azimuth structure commonly associated with elliptic and directed flow in the context of 2D angular autocorrelations for the purpose of precise separation of so-called nonflow (mainly minijets) from flow. We extend the Fourier-transform description of azimuth structure to include power spectra and autocorrelations related by the Wiener-Khintchine theorem. We analyze several examples of conventional flow analysis in that context and question the relevance of reaction plane estimation to flow analysis. We introduce the 2D angular autocorrelation with examples from data analysis and describe a simulation exercise which demonstrates precise separation of flow and nonflow using the 2D autocorrelation method. We show that an alternative correlation measure based on Pearson's normalized covariance provides a more intuitive measure of azimuth structure.

Finite element simulation of adaptive aerospace structures with SMA actuators

NASA Astrophysics Data System (ADS)

Frautschi, Jason; Seelecke, Stefan

2003-07-01

The particular demands of aerospace engineering have spawned many of the developments in the field of adaptive structures. Shape memory alloys are particularly attractive as actuators in these types of structures due to their large strains, high specific work output and potential for structural integration. However, the requisite extensive physical testing has slowed development of potential applications and highlighted the need for a simulation tool for feasibility studies. In this paper we present an implementation of an extended version of the M'ller-Achenbach SMA model into a commercial finite element code suitable for such studies. Interaction between the SMA model and the solution algorithm for the global FE equations is thoroughly investigated with respect to the effect of tolerances and time step size on convergence, computational cost and accuracy. Finally, a simulation of a SMA-actuated flexible trailing edge of an aircraft wing modeled with beam elements is presented.

Research of TREETOPS Structural Dynamics Controls Simulation Upgrade

NASA Technical Reports Server (NTRS)

Yates, Rose M.

1996-01-01

Under the provisions of contract number NAS8-40194, which was entitled 'TREETOPS Structural Dynamics and Controls Simulation System Upgrade', Oakwood College contracted to produce an upgrade to the existing TREETOPS suite of analysis tools. This suite includes the main simulation program, TREETOPS, two interactive preprocessors, TREESET and TREEFLX, an interactive post processor, TREEPLOT, and an adjunct program, TREESEL. A 'Software Design Document', which provides descriptions of the argument lists and internal variables for each subroutine in the TREETOPS suite, was established. Additionally, installation guides for both DOS and UNIX platforms were developed. Finally, updated User's Manuals, as well as a Theory Manual, were generated.

Study of components and statistical reaction mechanism in simulation of nuclear process for optimized production of {sup 64}Cu and {sup 67}Ga medical radioisotopes using TALYS, EMPIRE and LISE++ nuclear reaction and evaporation codes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nasrabadi, M. N., E-mail: mnnasrabadi@ast.ui.ac.ir; Sepiani, M.

2015-03-30

Production of medical radioisotopes is one of the most important tasks in the field of nuclear technology. These radioactive isotopes are mainly produced through variety nuclear process. In this research, excitation functions and nuclear reaction mechanisms are studied for simulation of production of these radioisotopes in the TALYS, EMPIRE and LISE++ reaction codes, then parameters and different models of nuclear level density as one of the most important components in statistical reaction models are adjusted for optimum production of desired radioactive yields.

Multiscale Simulation of Microbe Structure and Dynamics

PubMed Central

Joshi, Harshad; Singharoy, Abhishek; Sereda, Yuriy V.; Cheluvaraja, Srinath C.; Ortoleva, Peter J.

2012-01-01

A multiscale mathematical and computational approach is developed that captures the hierarchical organization of a microbe. It is found that a natural perspective for understanding a microbe is in terms of a hierarchy of variables at various levels of resolution. This hierarchy starts with the N -atom description and terminates with order parameters characterizing a whole microbe. This conceptual framework is used to guide the analysis of the Liouville equation for the probability density of the positions and momenta of the N atoms constituting the microbe and its environment. Using multiscale mathematical techniques, we derive equations for the co-evolution of the order parameters and the probability density of the N-atom state. This approach yields a rigorous way to transfer information between variables on different space-time scales. It elucidates the interplay between equilibrium and far-from-equilibrium processes underlying microbial behavior. It also provides framework for using coarse-grained nanocharacterization data to guide microbial simulation. It enables a methodical search for free-energy minimizing structures, many of which are typically supported by the set of macromolecules and membranes constituting a given microbe. This suite of capabilities provides a natural framework for arriving at a fundamental understanding of microbial behavior, the analysis of nanocharacterization data, and the computer-aided design of nanostructures for biotechnical and medical purposes. Selected features of the methodology are demonstrated using our multiscale bionanosystem simulator DeductiveMultiscaleSimulator. Systems used to demonstrate the approach are structural transitions in the cowpea chlorotic mosaic virus, RNA of satellite tobacco mosaic virus, virus-like particles related to human papillomavirus, and iron-binding protein lactoferrin. PMID:21802438

Ensemble MD simulations restrained via crystallographic data: Accurate structure leads to accurate dynamics

PubMed Central

Xue, Yi; Skrynnikov, Nikolai R

2014-01-01

Currently, the best existing molecular dynamics (MD) force fields cannot accurately reproduce the global free-energy minimum which realizes the experimental protein structure. As a result, long MD trajectories tend to drift away from the starting coordinates (e.g., crystallographic structures). To address this problem, we have devised a new simulation strategy aimed at protein crystals. An MD simulation of protein crystal is essentially an ensemble simulation involving multiple protein molecules in a crystal unit cell (or a block of unit cells). To ensure that average protein coordinates remain correct during the simulation, we introduced crystallography-based restraints into the MD protocol. Because these restraints are aimed at the ensemble-average structure, they have only minimal impact on conformational dynamics of the individual protein molecules. So long as the average structure remains reasonable, the proteins move in a native-like fashion as dictated by the original force field. To validate this approach, we have used the data from solid-state NMR spectroscopy, which is the orthogonal experimental technique uniquely sensitive to protein local dynamics. The new method has been tested on the well-established model protein, ubiquitin. The ensemble-restrained MD simulations produced lower crystallographic R factors than conventional simulations; they also led to more accurate predictions for crystallographic temperature factors, solid-state chemical shifts, and backbone order parameters. The predictions for 15N R1 relaxation rates are at least as accurate as those obtained from conventional simulations. Taken together, these results suggest that the presented trajectories may be among the most realistic protein MD simulations ever reported. In this context, the ensemble restraints based on high-resolution crystallographic data can be viewed as protein-specific empirical corrections to the standard force fields. PMID:24452989

Simulation training with structured debriefing improves residents' pediatric disaster triage performance.

PubMed

Cicero, Mark X; Auerbach, Marc A; Zigmont, Jason; Riera, Antonio; Ching, Kevin; Baum, Carl R

2012-06-01

Pediatric disaster medicine (PDM) triage is a vital skill set for pediatricians, and is a required component of residency training by the Accreditation Council for Graduate Medical Education (ACGME). Simulation training is an effective tool for preparing providers for high-stakes, low-frequency events. Debriefing is a learner-centered approach that affords reflection on one's performance, and increases the efficacy of simulation training. The purpose of this study was to measure the efficacy of a multiple-victim simulation in facilitating learners' acquisition of pediatric disaster medicine (PDM) skills, including the JumpSTART triage algorithm. It was hypothesized that multiple patient simulations and a structured debriefing would improve triage performance. A 10-victim school-shooting scenario was created. Victims were portrayed by adult volunteers, and by high- and low-fidelity simulation manikins that responded physiologically to airway maneuvers. Learners were pediatrics residents. Expected triage levels were not revealed. After a didactic session, learners completed the first simulation. Learners assigned triage levels to all victims, and recorded responses on a standardized form. A group structured debriefing followed the first simulation. The debriefing allowed learners to review the victims and discuss triage rationale. A new 10-victim trauma disaster scenario was presented one week later, and a third scenario was presented five months later. During the second and third scenarios, learners again assigned triage levels to multiple victims. Wilcoxon sign rank tests were used to compare pre- and post-test scores and performance on pre- and post-debriefing simulations. A total of 53 learners completed the educational intervention. Initial mean triage performance was 6.9/10 patients accurately triaged (range = 5-10, SD = 1.3); one week after the structured debriefing, the mean triage performance improved to 8.0/10 patients (range = 5-10, SD = 1.37, P < .0001

Online Simulation of Radiation Track Structure Project

NASA Technical Reports Server (NTRS)

Plante, Ianik

2015-01-01

Space radiation comprises protons, helium and high charged and energy (HZE) particles. High-energy particles are a concern for human space flight, because they are no known options for shielding astronauts from them. When these ions interact with matter, they damage molecules and create radiolytic species. The pattern of energy deposition and positions of the radiolytic species, called radiation track structure, is highly dependent on the charge and energy of the ion. The radiolytic species damage biological molecules, which may lead to several long-term health effects such as cancer. Because of the importance of heavy ions, the radiation community is very interested in the interaction of HZE particles with DNA, notably with regards to the track structure. A desktop program named RITRACKS was developed to simulate radiation track structure. The goal of this project is to create a web interface to allow registered internal users to use RITRACKS remotely.

Nuclear Shell Structure and Beta Decay I. Odd A Nuclei II. Even A Nuclei

DOE R&D Accomplishments Database

Mayer, M.G.; Moszkowski, S.A.; Nordheim, L.W.

1951-05-01

In Part I a systematics is given of all transitions for odd A nuclei for which sufficiently reliable data are available. The allowed or forbidden characters of the transitions are correlated with the positions of the initial and final odd nucleon groups in the nuclear shell scheme. The nuclear shells show definite characteristics with respect to parity of the ground states. The latter is the same as the one obtained from known spins and magnetic moments in a one-particle interpretation. In Part II a systematics of the beta transitions of even-A nuclei is given. An interpretation of the character of the transitions in terms of nuclear shell structure is achieved on the hypothesis that the odd nucleon groups have the same structure as in odd-A nuclei, together with a simple coupling rule between the neutron and proton groups in odd-odd nuclei.

Nuclear-Pumped Lasers. [efficient conversion of energy liberated in nuclear reactions to coherent radiation

NASA Technical Reports Server (NTRS)

1979-01-01

The state of the art in nuclear pumped lasers is reviewed. Nuclear pumped laser modeling, nuclear volume and foil excitation of laser plasmas, proton beam simulations, nuclear flashlamp excitation, and reactor laser systems studies are covered.

Integrative computational models of cardiac arrhythmias -- simulating the structurally realistic heart

PubMed Central

Trayanova, Natalia A; Tice, Brock M

2009-01-01

Simulation of cardiac electrical function, and specifically, simulation aimed at understanding the mechanisms of cardiac rhythm disorders, represents an example of a successful integrative multiscale modeling approach, uncovering emergent behavior at the successive scales in the hierarchy of structural complexity. The goal of this article is to present a review of the integrative multiscale models of realistic ventricular structure used in the quest to understand and treat ventricular arrhythmias. It concludes with the new advances in image-based modeling of the heart and the promise it holds for the development of individualized models of ventricular function in health and disease. PMID:20628585

Simulation of X-ray transient absorption for following vibrations in coherently ionized F2 molecules

NASA Astrophysics Data System (ADS)

Dutoi, Anthony D.; Leone, Stephen R.

2017-01-01

Femtosecond and attosecond X-ray transient absorption experiments are becoming increasingly sophisticated tools for probing nuclear dynamics. In this work, we explore and develop theoretical tools needed for interpretation of such spectra,in order to characterize the vibrational coherences that result from ionizing a molecule in a strong IR field. Ab initio data for F2 is combined with simulations of nuclear dynamics, in order to simulate time-resolved X-ray absorption spectra for vibrational wavepackets after coherent ionization at 0 K and at finite temperature. Dihalogens pose rather difficult electronic structure problems, and the issues encountered in this work will be reflective of those encountered with any core-valence excitation simulation when a bond is breaking. The simulations reveal a strong dependence of the X-ray absorption maximum on the locations of the vibrational wave packets. A Fourier transform of the simulated signal shows features at the overtone frequencies of both the neutral and the cation, which reflect spatial interferences of the vibrational eigenstates. This provides a direct path for implementing ultrafast X-ray spectroscopic methods to visualize coherent nuclear dynamics.

Investigations of glass structure using fluorescence line narrowing and moleuclar dynamics simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Weber, M.J.; Brawer, S.A.

1982-07-02

The local structure at individual ion sites in simple and multicomponent glasses is simulated using methods of molecular dynamics. Computer simulations of fluoroberyllate glasses predict a range of ion separations and coordination numbers that increases with increasing complexity of the glass composition. This occurs at both glass forming and glass modifying cation sites. Laser-induced fluorescence line-narrowing techniques provide a unique probe of the local environments of selected subsets of ions and are used to measure site to site variations in the electronic energy levels and transition probabilities of rare earth ions. These and additional results from EXAFS, neutron and x-raymore » diffraction, and NMR experiments are compared with simulated glass structures.« less

MASTODON: A geosciences simulation tool built using the open-source framework MOOSE

NASA Astrophysics Data System (ADS)

Slaughter, A.

2017-12-01

The Department of Energy (DOE) is currently investing millions of dollars annually into various modeling and simulation tools for all aspects of nuclear energy. An important part of this effort includes developing applications based on the open-source Multiphysics Object Oriented Simulation Environment (MOOSE; mooseframework.org) from Idaho National Laboratory (INL).Thanks to the efforts of the DOE and outside collaborators, MOOSE currently contains a large set of physics modules, including phase field, level set, heat conduction, tensor mechanics, Navier-Stokes, fracture (extended finite-element method), and porous media, among others. The tensor mechanics and contact modules, in particular, are well suited for nonlinear geosciences problems. Multi-hazard Analysis for STOchastic time-DOmaiN phenomena (MASTODON; https://seismic-research.inl.gov/SitePages/Mastodon.aspx)--a MOOSE-based application--is capable of analyzing the response of 3D soil-structure systems to external hazards with current development focused on earthquakes. It is capable of simulating seismic events and can perform extensive "source-to-site" simulations including earthquake fault rupture, nonlinear wave propagation, and nonlinear soil-structure interaction analysis. MASTODON also includes a dynamic probabilistic risk assessment capability that enables analysts to not only perform deterministic analyses, but also easily perform probabilistic or stochastic simulations for the purpose of risk assessment. Although MASTODON has been developed for the nuclear industry, it can be used to assess the risk for any structure subjected to earthquakes.The geosciences community can learn from the nuclear industry and harness the enormous effort underway to build simulation tools that are open, modular, and share a common framework. In particular, MOOSE-based multiphysics solvers are inherently parallel, dimension agnostic, adaptive in time and space, fully coupled, and capable of interacting with other

Contrasting population structure from nuclear intron sequences and mtDNA of humpback whales.

PubMed

Palumbi, S R; Baker, C S

1994-05-01

Powerful analyses of population structure require information from multiple genetic loci. To help develop a molecular toolbox for obtaining this information, we have designed universal oligonucleotide primers that span conserved intron-exon junctions in a wide variety of animal phyla. We test the utility of exon-primed, intron-crossing amplifications by analyzing the variability of actin intron sequences from humpback, blue, and bowhead whales and comparing the results with mitochondrial DNA (mtDNA) haplotype data. Humpback actin introns fall into two major clades that exist in different frequencies in different oceanic populations. It is surprising that Hawaii and California populations, which are very distinct in mtDNAs, are similar in actin intron alleles. This discrepancy between mtDNA and nuclear DNA results may be due either to differences in genetic drift in mitochondrial and nuclear genes or to preferential movement of males, which do not transmit mtDNA to offspring, between separate breeding grounds. Opposing mtDNA and nuclear DNA results can help clarify otherwise hidden patterns of structure in natural populations.

The TRIUMF nuclear structure program and TIGRESS

NASA Astrophysics Data System (ADS)

Garrett, P. E.; Andreyev, A.; Austin, R. A. E.; Ball, G. C.; Bandyopadhyay, D.; Becker, J. A.; Boston, A. J.; Boston, H. C.; Chakrawarthy, R. S.; Churchman, R.; Cline, D.; Cooper, R. J.; Cross, D.; Dashdorj, D.; Demand, G. A.; Dimmock, M. R.; Drake, T.; Finlay, P.; Gagnon, K.; Gallant, A. T.; Green, K. L.; Grint, A. N.; Grinyer, G. F.; Hackman, G.; Harkness, L. J.; Hayes, A. B.; Kanungo, R.; Kulp, W. D.; Leach, K. G.; Lee, G.; Leslie, J. R.; Maharaj, R.; Martin, J.-P.; Mattoon, C.; Mills, W. J.; Morton, A. C.; Nelson, L.; Newman, O.; Nolan, P. J.; Padilla-Rodal, E.; Pearson, C. J.; Phillips, A. A.; Porter-Peden, M.; Ressler, J. J.; Ruiz, C.; Sarazin, F.; Schumaker, M. A.; Scraggs, D. P.; Strange, M. D.; Subramanian, M.; Svensson, C. E.; Waddington, J. C.; Wan, J.; Whitbeck, A.; Williams, S. J.; Wood, J. L.; Wong, J. C.; Wu, C. Y.; Zganjar, E. F.

2007-08-01

The isotope separator and accelerator (ISAC) facility located at the TRIUMF laboratory in Vancouver, Canada, is one of the world's most advanced isotope separator on-line-type radioactive ion beam facilities. An extensive γ-ray spectroscopy programme at ISAC is centred around two major research facilities: (i) the 8π γ-ray spectrometer for β-delayed γ-ray spectroscopy experiments with the low-energy beams from ISAC-I, and (ii) the next generation TRIUMF-ISAC gamma-ray escape suppressed spectrometer (TIGRESS) for in-beam experiments with the accelerated radioactive-ion beams. An overview of these facilities and recent results from the diverse programme of nuclear structure and fundamental interaction studies they support is presented.

Evaluation of integration methods for hybrid simulation of complex structural systems through collapse

NASA Astrophysics Data System (ADS)

Del Carpio R., Maikol; Hashemi, M. Javad; Mosqueda, Gilberto

2017-10-01

This study examines the performance of integration methods for hybrid simulation of large and complex structural systems in the context of structural collapse due to seismic excitations. The target application is not necessarily for real-time testing, but rather for models that involve large-scale physical sub-structures and highly nonlinear numerical models. Four case studies are presented and discussed. In the first case study, the accuracy of integration schemes including two widely used methods, namely, modified version of the implicit Newmark with fixed-number of iteration (iterative) and the operator-splitting (non-iterative) is examined through pure numerical simulations. The second case study presents the results of 10 hybrid simulations repeated with the two aforementioned integration methods considering various time steps and fixed-number of iterations for the iterative integration method. The physical sub-structure in these tests consists of a single-degree-of-freedom (SDOF) cantilever column with replaceable steel coupons that provides repeatable highlynonlinear behavior including fracture-type strength and stiffness degradations. In case study three, the implicit Newmark with fixed-number of iterations is applied for hybrid simulations of a 1:2 scale steel moment frame that includes a relatively complex nonlinear numerical substructure. Lastly, a more complex numerical substructure is considered by constructing a nonlinear computational model of a moment frame coupled to a hybrid model of a 1:2 scale steel gravity frame. The last two case studies are conducted on the same porotype structure and the selection of time steps and fixed number of iterations are closely examined in pre-test simulations. The generated unbalance forces is used as an index to track the equilibrium error and predict the accuracy and stability of the simulations.

In situ structure and dynamics of DNA origami determined through molecular dynamics simulations

PubMed Central

Yoo, Jejoong; Aksimentiev, Aleksei

2013-01-01

The DNA origami method permits folding of long single-stranded DNA into complex 3D structures with subnanometer precision. Transmission electron microscopy, atomic force microscopy, and recently cryo-EM tomography have been used to characterize the properties of such DNA origami objects, however their microscopic structures and dynamics have remained unknown. Here, we report the results of all-atom molecular dynamics simulations that characterized the structural and mechanical properties of DNA origami objects in unprecedented microscopic detail. When simulated in an aqueous environment, the structures of DNA origami objects depart from their idealized targets as a result of steric, electrostatic, and solvent-mediated forces. Whereas the global structural features of such relaxed conformations conform to the target designs, local deformations are abundant and vary in magnitude along the structures. In contrast to their free-solution conformation, the Holliday junctions in the DNA origami structures adopt a left-handed antiparallel conformation. We find the DNA origami structures undergo considerable temporal fluctuations on both local and global scales. Analysis of such structural fluctuations reveals the local mechanical properties of the DNA origami objects. The lattice type of the structures considerably affects global mechanical properties such as bending rigidity. Our study demonstrates the potential of all-atom molecular dynamics simulations to play a considerable role in future development of the DNA origami field by providing accurate, quantitative assessment of local and global structural and mechanical properties of DNA origami objects. PMID:24277840

In situ structure and dynamics of DNA origami determined through molecular dynamics simulations.

PubMed

Yoo, Jejoong; Aksimentiev, Aleksei

2013-12-10

The DNA origami method permits folding of long single-stranded DNA into complex 3D structures with subnanometer precision. Transmission electron microscopy, atomic force microscopy, and recently cryo-EM tomography have been used to characterize the properties of such DNA origami objects, however their microscopic structures and dynamics have remained unknown. Here, we report the results of all-atom molecular dynamics simulations that characterized the structural and mechanical properties of DNA origami objects in unprecedented microscopic detail. When simulated in an aqueous environment, the structures of DNA origami objects depart from their idealized targets as a result of steric, electrostatic, and solvent-mediated forces. Whereas the global structural features of such relaxed conformations conform to the target designs, local deformations are abundant and vary in magnitude along the structures. In contrast to their free-solution conformation, the Holliday junctions in the DNA origami structures adopt a left-handed antiparallel conformation. We find the DNA origami structures undergo considerable temporal fluctuations on both local and global scales. Analysis of such structural fluctuations reveals the local mechanical properties of the DNA origami objects. The lattice type of the structures considerably affects global mechanical properties such as bending rigidity. Our study demonstrates the potential of all-atom molecular dynamics simulations to play a considerable role in future development of the DNA origami field by providing accurate, quantitative assessment of local and global structural and mechanical properties of DNA origami objects.

Teaching Ionic Solvation Structure with a Monte Carlo Liquid Simulation Program

NASA Astrophysics Data System (ADS)

Serrano, Agostinho; Santos, Flávia M. T.; Greca, Ileana M.

2004-09-01

It is shown how basic aspects of ionic solvation structure, a fundamental topic for understanding different concepts and levels of representations of chemical structure and transformation, can be taught with the help of a Monte Carlo simulation package for molecular liquids. By performing a pair distribution function analysis of the solvation of Na + , Cl , and Ar in water, it is shown that it is feasible to explain the differences in solvation for these differently charged solutes. Visual representations of the solvated ions can also be employed to help the teaching activity. This may serve as an introduction to the study of solvation structure in chemistry undergraduate courses. The advantages of using tested, up-to-date scientific simulation programs as the fundamental bricks in the construction of virtual laboratories is also discussed.

Analyzing simulation-based PRA data through traditional and topological clustering: A BWR station blackout case study

DOE PAGES

Maljovec, D.; Liu, S.; Wang, B.; ...

2015-07-14

Here, dynamic probabilistic risk assessment (DPRA) methodologies couple system simulator codes (e.g., RELAP and MELCOR) with simulation controller codes (e.g., RAVEN and ADAPT). Whereas system simulator codes model system dynamics deterministically, simulation controller codes introduce both deterministic (e.g., system control logic and operating procedures) and stochastic (e.g., component failures and parameter uncertainties) elements into the simulation. Typically, a DPRA is performed by sampling values of a set of parameters and simulating the system behavior for that specific set of parameter values. For complex systems, a major challenge in using DPRA methodologies is to analyze the large number of scenarios generated,more » where clustering techniques are typically employed to better organize and interpret the data. In this paper, we focus on the analysis of two nuclear simulation datasets that are part of the risk-informed safety margin characterization (RISMC) boiling water reactor (BWR) station blackout (SBO) case study. We provide the domain experts a software tool that encodes traditional and topological clustering techniques within an interactive analysis and visualization environment, for understanding the structures of such high-dimensional nuclear simulation datasets. We demonstrate through our case study that both types of clustering techniques complement each other for enhanced structural understanding of the data.« less

Simulation on the internal structure of three-dimensional proximal tibia under different mechanical environments.

PubMed

Fang, Juan; Gong, He; Kong, Lingyan; Zhu, Dong

2013-12-20

Bone can adjust its morphological structure to adapt to the changes of mechanical environment, i.e. the bone structure change is related to mechanical loading. This implies that osteoarthritis may be closely associated with knee joint deformity. The purposes of this paper were to simulate the internal bone mineral density (BMD) change in three-dimensional (3D) proximal tibia under different mechanical environments, as well as to explore the relationship between mechanical environment and bone morphological abnormity. The right proximal tibia was scanned with CT to reconstruct a 3D proximal tibia model in MIMICS, then it was imported to finite element software ANSYS to establish 3D finite element model. The internal structure of 3D proximal tibia of young normal people was simulated using quantitative bone remodeling theory in combination with finite element method, then based on the changing pattern of joint contact force on the tibial plateau in valgus knees, the mechanical loading was changed, and the simulated normal tibia structure was used as initial structure to simulate the internal structure of 3D proximal tibia for old people with 6° valgus deformity. Four regions of interest (ROIs) were selected in the proximal tibia to quantitatively analyze BMD and compare with the clinical measurements. The simulation results showed that the BMD distribution in 3D proximal tibia was consistent with clinical measurements in normal knees and that in valgus knees was consistent with the measurement of patients with osteoarthritis in clinics. It is shown that the change of mechanical environment is the main cause for the change of subchondral bone structure, and being under abnormal mechanical environment for a long time may lead to osteoarthritis. Besides, the simulation method adopted in this paper can more accurately simulate the internal structure of 3D proximal tibia under different mechanical environments. It helps to better understand the mechanism of

Simulation on the internal structure of three-dimensional proximal tibia under different mechanical environments

PubMed Central

2013-01-01

Background Bone can adjust its morphological structure to adapt to the changes of mechanical environment, i.e. the bone structure change is related to mechanical loading. This implies that osteoarthritis may be closely associated with knee joint deformity. The purposes of this paper were to simulate the internal bone mineral density (BMD) change in three-dimensional (3D) proximal tibia under different mechanical environments, as well as to explore the relationship between mechanical environment and bone morphological abnormity. Methods The right proximal tibia was scanned with CT to reconstruct a 3D proximal tibia model in MIMICS, then it was imported to finite element software ANSYS to establish 3D finite element model. The internal structure of 3D proximal tibia of young normal people was simulated using quantitative bone remodeling theory in combination with finite element method, then based on the changing pattern of joint contact force on the tibial plateau in valgus knees, the mechanical loading was changed, and the simulated normal tibia structure was used as initial structure to simulate the internal structure of 3D proximal tibia for old people with 6° valgus deformity. Four regions of interest (ROIs) were selected in the proximal tibia to quantitatively analyze BMD and compare with the clinical measurements. Results The simulation results showed that the BMD distribution in 3D proximal tibia was consistent with clinical measurements in normal knees and that in valgus knees was consistent with the measurement of patients with osteoarthritis in clinics. Conclusions It is shown that the change of mechanical environment is the main cause for the change of subchondral bone structure, and being under abnormal mechanical environment for a long time may lead to osteoarthritis. Besides, the simulation method adopted in this paper can more accurately simulate the internal structure of 3D proximal tibia under different mechanical environments. It helps to better

An Elastic Model of Blebbing in Nuclear Lamin Meshworks

NASA Astrophysics Data System (ADS)

Funkhouser, Chloe; Sknepnek, Rastko; Shimi, Takeshi; Goldman, Anne; Goldman, Robert; Olvera de La Cruz, Monica

2013-03-01

A two-component continuum elastic model is introduced to analyze a nuclear lamin meshwork, a structural element of the lamina of the nuclear envelope. The main component of the lamina is a meshwork of lamin protein filaments providing mechanical support to the nucleus and also playing a role in gene expression. Abnormalities in nuclear shape are associated with a variety of pathologies, including some forms of cancer and Hutchinson-Gilford progeria syndrome, and are often characterized by protruding structures termed nuclear blebs. Nuclear blebs are rich in A-type lamins and may be related to pathological gene expression. We apply the two-dimensional elastic shell model to determine which characteristics of the meshwork could be responsible for blebbing, including heterogeneities in the meshwork thickness and mesh size. We find that if one component of the lamin meshwork, rich in A-type lamins, has a tendency to form a larger mesh size than that rich in B-type lamins, this is sufficient to cause segregation of the lamin components and also to form blebs rich in A-type lamins. The model produces structures with comparable morphologies and mesh size distributions as the lamin meshworks of real, pathological nuclei. Funded by US DoE Award DEFG02-08ER46539 and by the DDR&E and AFOSR under Award FA9550-10-1-0167; simulations performed on NU Quest cluster

Nuclear Thermal Rocket Element Environmental Simulator (NTREES) Upgrade Activities

NASA Technical Reports Server (NTRS)

Emrich, William J., Jr.

2014-01-01

Over the past year the Nuclear Thermal Rocket Element Environmental Simulator (NTREES) has been undergoing a significant upgrade beyond its initial configuration. The NTREES facility is designed to perform realistic non-nuclear testing of nuclear thermal rocket (NTR) fuel elements and fuel materials. Although the NTREES facility cannot mimic the neutron and gamma environment of an operating NTR, it can simulate the thermal hydraulic environment within an NTR fuel element to provide critical information on material performance and compatibility. The first phase of the upgrade activities which was completed in 2012 in part consisted of an extensive modification to the hydrogen system to permit computer controlled operations outside the building through the use of pneumatically operated variable position valves. This setup also allows the hydrogen flow rate to be increased to over 200 g/sec and reduced the operation complexity of the system. The second stage of modifications to NTREES which has just been completed expands the capabilities of the facility significantly. In particular, the previous 50 kW induction power supply has been replaced with a 1.2 MW unit which should allow more prototypical fuel element temperatures to be reached. The water cooling system was also upgraded to so as to be capable of removing 100% of the heat generated during. This new setup required that the NTREES vessel be raised onto a platform along with most of its associated gas and vent lines. In this arrangement, the induction heater and water systems are now located underneath the platform. In this new configuration, the 1.2 MW NTREES induction heater will be capable of testing fuel elements and fuel materials in flowing hydrogen at pressures up to 1000 psi at temperatures up to and beyond 3000 K and at near-prototypic reactor channel power densities. NTREES is also capable of testing potential fuel elements with a variety of propellants, including hydrogen with additives to inhibit

Reducing numerical costs for core wide nuclear reactor CFD simulations by the Coarse-Grid-CFD

NASA Astrophysics Data System (ADS)

Viellieber, Mathias; Class, Andreas G.

2013-11-01

Traditionally complete nuclear reactor core simulations are performed with subchannel analysis codes, that rely on experimental and empirical input. The Coarse-Grid-CFD (CGCFD) intends to replace the experimental or empirical input with CFD data. The reactor core consists of repetitive flow patterns, allowing the general approach of creating a parametrized model for one segment and composing many of those to obtain the entire reactor simulation. The method is based on a detailed and well-resolved CFD simulation of one representative segment. From this simulation we extract so-called parametrized volumetric forces which close, an otherwise strongly under resolved, coarsely-meshed model of a complete reactor setup. While the formulation so far accounts for forces created internally in the fluid others e.g. obstruction and flow deviation through spacers and wire wraps, still need to be accounted for if the geometric details are not represented in the coarse mesh. These are modelled with an Anisotropic Porosity Formulation (APF). This work focuses on the application of the CGCFD to a complete reactor core setup and the accomplishment of the parametrization of the volumetric forces.

Activation of nuclear transcription factor-kappaB in mouse brain induced by a simulated microgravity environment

NASA Technical Reports Server (NTRS)

Wise, Kimberly C.; Manna, Sunil K.; Yamauchi, Keiko; Ramesh, Vani; Wilson, Bobby L.; Thomas, Renard L.; Sarkar, Shubhashish; Kulkarni, Anil D.; Pellis, Neil R.; Ramesh, Govindarajan T.

2005-01-01

Microgravity induces inflammatory responses and modulates immune functions that may increase oxidative stress. Exposure to a microgravity environment induces adverse neurological effects; however, there is little research exploring the etiology of these effects resulting from exposure to such an environment. It is also known that spaceflight is associated with increase in oxidative stress; however, this phenomenon has not been reproduced in land-based simulated microgravity models. In this study, an attempt has been made to show the induction of reactive oxygen species (ROS) in mice brain, using ground-based microgravity simulator. Increased ROS was observed in brain stem and frontal cortex with concomitant decrease in glutathione, on exposing mice to simulated microgravity for 7 d. Oxidative stress-induced activation of nuclear factor-kappaB was observed in all the regions of the brain. Moreover, mitogen-activated protein kinase kinase was phosphorylated equally in all regions of the brain exposed to simulated microgravity. These results suggest that exposure of brain to simulated microgravity can induce expression of certain transcription factors, and these have been earlier argued to be oxidative stress dependent.

Stochastic search in structural optimization - Genetic algorithms and simulated annealing

NASA Technical Reports Server (NTRS)

Hajela, Prabhat

1993-01-01

An account is given of illustrative applications of genetic algorithms and simulated annealing methods in structural optimization. The advantages of such stochastic search methods over traditional mathematical programming strategies are emphasized; it is noted that these methods offer a significantly higher probability of locating the global optimum in a multimodal design space. Both genetic-search and simulated annealing can be effectively used in problems with a mix of continuous, discrete, and integer design variables.

Introducing CGOLS: The Cholla Galactic Outflow Simulation Suite

NASA Astrophysics Data System (ADS)

Schneider, Evan E.; Robertson, Brant E.

2018-06-01

We present the Cholla Galactic OutfLow Simulations (CGOLS) suite, a set of extremely high resolution global simulations of isolated disk galaxies designed to clarify the nature of multiphase structure in galactic winds. Using the GPU-based code Cholla, we achieve unprecedented resolution in these simulations, modeling galaxies over a 20 kpc region at a constant resolution of 5 pc. The simulations include a feedback model designed to test the effects of different mass- and energy-loading factors on galactic outflows over kiloparsec scales. In addition to describing the simulation methodology in detail, we also present the results from an adiabatic simulation that tests the frequently adopted analytic galactic wind model of Chevalier & Clegg. Our results indicate that the Chevalier & Clegg model is a good fit to nuclear starburst winds in the nonradiative region of parameter space. Finally, we investigate the role of resolution and convergence in large-scale simulations of multiphase galactic winds. While our largest-scale simulations show convergence of observable features like soft X-ray emission, our tests demonstrate that simulations of this kind with resolutions greater than 10 pc are not yet converged, confirming the need for extreme resolution in order to study the structure of winds and their effects on the circumgalactic medium.

Investigation of prescribed movement in fluid–structure interaction simulation for the human phonation process☆

PubMed Central

Zörner, S.; Kaltenbacher, M.; Döllinger, M.

2013-01-01

In a partitioned approach for computational fluid–structure interaction (FSI) the coupling between fluid and structure causes substantial computational resources. Therefore, a convenient alternative is to reduce the problem to a pure flow simulation with preset movement and applying appropriate boundary conditions. This work investigates the impact of replacing the fully-coupled interface condition with a one-way coupling. To continue to capture structural movement and its effect onto the flow field, prescribed wall movements from separate simulations and/or measurements are used. As an appropriate test case, we apply the different coupling strategies to the human phonation process, which is a highly complex interaction of airflow through the larynx and structural vibration of the vocal folds (VF). We obtain vocal fold vibrations from a fully-coupled simulation and use them as input data for the simplified simulation, i.e. just solving the fluid flow. All computations are performed with our research code CFS++, which is based on the finite element (FE) method. The presented results show that a pure fluid simulation with prescribed structural movement can substitute the fully-coupled approach. However, caution must be used to ensure accurate boundary conditions on the interface, and we found that only a pressure driven flow correctly responds to the physical effects when using specified motion. PMID:24204083

Coupled Multi-physical Simulations for the Assessment of Nuclear Waste Repository Concepts: Modeling, Software Development and Simulation

NASA Astrophysics Data System (ADS)

Massmann, J.; Nagel, T.; Bilke, L.; Böttcher, N.; Heusermann, S.; Fischer, T.; Kumar, V.; Schäfers, A.; Shao, H.; Vogel, P.; Wang, W.; Watanabe, N.; Ziefle, G.; Kolditz, O.

2016-12-01

As part of the German site selection process for a high-level nuclear waste repository, different repository concepts in the geological candidate formations rock salt, clay stone and crystalline rock are being discussed. An open assessment of these concepts using numerical simulations requires physical models capturing the individual particularities of each rock type and associated geotechnical barrier concept to a comparable level of sophistication. In a joint work group of the Helmholtz Centre for Environmental Research (UFZ) and the German Federal Institute for Geosciences and Natural Resources (BGR), scientists of the UFZ are developing and implementing multiphysical process models while BGR scientists apply them to large scale analyses. The advances in simulation methods for waste repositories are incorporated into the open-source code OpenGeoSys. Here, recent application-driven progress in this context is highlighted. A robust implementation of visco-plasticity with temperature-dependent properties into a framework for the thermo-mechanical analysis of rock salt will be shown. The model enables the simulation of heat transport along with its consequences on the elastic response as well as on primary and secondary creep or the occurrence of dilatancy in the repository near field. Transverse isotropy, non-isothermal hydraulic processes and their coupling to mechanical stresses are taken into account for the analysis of repositories in clay stone. These processes are also considered in the near field analyses of engineered barrier systems, including the swelling/shrinkage of the bentonite material. The temperature-dependent saturation evolution around the heat-emitting waste container is described by different multiphase flow formulations. For all mentioned applications, we illustrate the workflow from model development and implementation, over verification and validation, to repository-scale application simulations using methods of high performance computing.

Peri-Elastodynamic Simulations of Guided Ultrasonic Waves in Plate-Like Structure with Surface Mounted PZT.

PubMed

Patra, Subir; Ahmed, Hossain; Banerjee, Sourav

2018-01-18

Peridynamic based elastodynamic computation tool named Peri-elastodynamics is proposed herein to simulate the three-dimensional (3D) Lamb wave modes in materials for the first time. Peri-elastodynamics is a nonlocal meshless approach which is a scale-independent generalized technique to visualize the acoustic and ultrasonic waves in plate-like structure, micro-electro-mechanical systems (MEMS) and nanodevices for their respective characterization. In this article, the characteristics of the fundamental Lamb wave modes are simulated in a sample plate-like structure. Lamb wave modes are generated using a surface mounted piezoelectric (PZT) transducer which is actuated from the top surface. The proposed generalized Peri-elastodynamics method is not only capable of simulating two dimensional (2D) in plane wave under plane strain condition formulated previously but also capable of accurately simulating the out of plane Symmetric and Antisymmetric Lamb wave modes in plate like structures in 3D. For structural health monitoring (SHM) of plate-like structures and nondestructive evaluation (NDE) of MEMS devices, it is necessary to simulate the 3D wave-damage interaction scenarios and visualize the different wave features due to damages. Hence, in addition, to simulating the guided ultrasonic wave modes in pristine material, Lamb waves were also simulated in a damaged plate. The accuracy of the proposed technique is verified by comparing the modes generated in the plate and the mode shapes across the thickness of the plate with theoretical wave analysis.

Simulation of beta radiator handling procedures in nuclear medicine by means of a movable hand phantom.

PubMed

Blunck, Ch; Becker, F; Urban, M

2011-03-01

In nuclear medicine therapies, people working with beta radiators such as (90)Y may be exposed to non-negligible partial body doses. For radiation protection, it is important to know the characteristics of the radiation field and possible dose exposures at relevant positions in the working area. Besides extensive measurements, simulations can provide these data. For this purpose, a movable hand phantom for Monte Carlo simulations was developed. Specific beta radiator handling scenarios can be modelled interactively with forward kinematics or automatically with an inverse kinematics procedure. As a first investigation, the dose distribution on a medical doctor's hand injecting a (90)Y solution was measured and simulated with the phantom. Modelling was done with the interactive method based on five consecutive frames from a video recorded during the injection. Owing to the use of only one camera, not each detail of the radiation scenario is visible in the video. In spite of systematic uncertainties, the measured and simulated dose values are in good agreement.

CFD-PBM coupled simulation of a nanobubble generator with honeycomb structure

NASA Astrophysics Data System (ADS)

Ren, F.; Noda, N. A.; Ueda, T.; Sano, Y.; Takase, Y.; Umekage, T.; Yonezawa, Y.; Tanaka, H.

2018-06-01

In recent years, nanobubble technologies have drawn great attention due to their wide applications in many fields of science and technology. The nitrogen nanobubble water circulation can be used to slow the progressions of oxidation and spoilage for the seafood long- term storage. From previous studies, a kind of honeycomb structure for high-efficiency nanobubble generation has been proposed. In this paper, the bubbly flow in the honeycomb structure was studied. The numerical simulations of honeycomb structure were performed by using a computational fluid dynamics–population balance model (CFD-PBM) coupled model. The numerical model was based on the Eulerian multiphase model and the population balance model (PBM) was used to calculate the gas bubble size distribution. The bubble coalescence and breakage were included. Considering the effect of bubble diameter on the fluid flow, the phase interactions were coupled with the PBM. The bubble size distributions in the honeycomb structure under different work conditions were predicted. The experimental results were compared with the simulation predictions.

Holliday Junction Thermodynamics and Structure: Coarse-Grained Simulations and Experiments

NASA Astrophysics Data System (ADS)

Wang, Wujie; Nocka, Laura M.; Wiemann, Brianne Z.; Hinckley, Daniel M.; Mukerji, Ishita; Starr, Francis W.

2016-03-01

Holliday junctions play a central role in genetic recombination, DNA repair and other cellular processes. We combine simulations and experiments to evaluate the ability of the 3SPN.2 model, a coarse-grained representation designed to mimic B-DNA, to predict the properties of DNA Holliday junctions. The model reproduces many experimentally determined aspects of junction structure and stability, including the temperature dependence of melting on salt concentration, the bias between open and stacked conformations, the relative populations of conformers at high salt concentration, and the inter-duplex angle (IDA) between arms. We also obtain a close correspondence between the junction structure evaluated by all-atom and coarse-grained simulations. We predict that, for salt concentrations at physiological and higher levels, the populations of the stacked conformers are independent of salt concentration, and directly observe proposed tetrahedral intermediate sub-states implicated in conformational transitions. Our findings demonstrate that the 3SPN.2 model captures junction properties that are inaccessible to all-atom studies, opening the possibility to simulate complex aspects of junction behavior.

Structured Overlapping Grid Simulations of Contra-rotating Open Rotor Noise

NASA Technical Reports Server (NTRS)

Housman, Jeffrey A.; Kiris, Cetin C.

2015-01-01

Computational simulations using structured overlapping grids with the Launch Ascent and Vehicle Aerodynamics (LAVA) solver framework are presented for predicting tonal noise generated by a contra-rotating open rotor (CROR) propulsion system. A coupled Computational Fluid Dynamics (CFD) and Computational AeroAcoustics (CAA) numerical approach is applied. Three-dimensional time-accurate hybrid Reynolds Averaged Navier-Stokes/Large Eddy Simulation (RANS/LES) CFD simulations are performed in the inertial frame, including dynamic moving grids, using a higher-order accurate finite difference discretization on structured overlapping grids. A higher-order accurate free-stream preserving metric discretization with discrete enforcement of the Geometric Conservation Law (GCL) on moving curvilinear grids is used to create an accurate, efficient, and stable numerical scheme. The aeroacoustic analysis is based on a permeable surface Ffowcs Williams-Hawkings (FW-H) approach, evaluated in the frequency domain. A time-step sensitivity study was performed using only the forward row of blades to determine an adequate time-step. The numerical approach is validated against existing wind tunnel measurements.

MHSS: a material handling system simulator

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pomernacki, L.; Hollstien, R.B.

1976-04-07

A Material Handling System Simulator (MHSS) program is described that provides specialized functional blocks for modeling and simulation of nuclear material handling systems. Models of nuclear fuel fabrication plants may be built using functional blocks that simulate material receiving, storage, transport, inventory, processing, and shipping operations as well as the control and reporting tasks of operators or on-line computers. Blocks are also provided that allow the user to observe and gather statistical information on the dynamic behavior of simulated plants over single or replicated runs. Although it is currently being developed for the nuclear materials handling application, MHSS can bemore » adapted to other industries in which material accountability is important. In this paper, emphasis is on the simulation methodology of the MHSS program with application to the nuclear material safeguards problem. (auth)« less

DYNSYL: a general-purpose dynamic simulator for chemical processes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Patterson, G.K.; Rozsa, R.B.

1978-09-05

Lawrence Livermore Laboratory is conducting a safeguards program for the Nuclear Regulatory Commission. The goal of the Material Control Project of this program is to evaluate material control and accounting (MCA) methods in plants that handle special nuclear material (SNM). To this end we designed and implemented the dynamic chemical plant simulation program DYNSYL. This program can be used to generate process data or to provide estimates of process performance; it simulates both steady-state and dynamic behavior. The MCA methods that may have to be evaluated range from sophisticated on-line material trackers such as Kalman filter estimators, to relatively simplemore » material balance procedures. This report describes the overall structure of DYNSYL and includes some example problems. The code is still in the experimental stage and revision is continuing.« less

Nuclear and Particle Physics Simulations: The Consortium of Upper-Level Physics Software

NASA Astrophysics Data System (ADS)

Bigelow, Roberta; Moloney, Michael J.; Philpott, John; Rothberg, Joseph

1995-06-01

The Consortium for Upper Level Physics Software (CUPS) has developed a comprehensive series of Nine Book/Software packages that Wiley will publish in FY `95 and `96. CUPS is an international group of 27 physicists, all with extensive backgrounds in the research, teaching, and development of instructional software. The project is being supported by the National Science Foundation (PHY-9014548), and it has received other support from the IBM Corp., Apple Computer Corp., and George Mason University. The Simulations being developed are: Astrophysics, Classical Mechanics, Electricity & Magnetism, Modern Physics, Nuclear and Particle Physics, Quantum Mechanics, Solid State, Thermal and Statistical, and Wave and Optics.

Shock-driven fluid-structure interaction for civil design

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wood, Stephen L; Deiterding, Ralf

The multiphysics fluid-structure interaction simulation of shock-loaded structures requires the dynamic coupling of a shock-capturing flow solver to a solid mechanics solver for large deformations. The Virtual Test Facility combines a Cartesian embedded boundary approach with dynamic mesh adaptation in a generic software framework of flow solvers using hydrodynamic finite volume upwind schemes that are coupled to various explicit finite element solid dynamics solvers (Deiterding et al., 2006). This paper gives a brief overview of the computational approach and presents first simulations that utilize the general purpose solid dynamics code DYNA3D for complex 3D structures of interest in civil engineering.more » Results from simulations of a reinforced column, highway bridge, multistory building, and nuclear reactor building are presented.« less

Instructional Support and Implementation Structure during Elementary Teachers' Science Education Simulation Use

ERIC Educational Resources Information Center

Gonczi, Amanda L.; Chiu, Jennifer L.; Maeng, Jennifer L.; Bell, Randy L.

2016-01-01

This investigation sought to identify patterns in elementary science teachers' computer simulation use, particularly implementation structures and instructional supports commonly employed by teachers. Data included video-recorded science lessons of 96 elementary teachers who used computer simulations in one or more science lessons. Results…

Nuclear medium effects in structure functions of nucleon at moderate Q2

NASA Astrophysics Data System (ADS)

Haider, H.; Zaidi, F.; Sajjad Athar, M.; Singh, S. K.; Ruiz Simo, I.

2015-11-01

Recent experiments performed on inclusive electron scattering from nuclear targets have measured the nucleon electromagnetic structure functions F1 (x ,Q2), F2 (x ,Q2) and FL (x ,Q2) in 12C, 27Al, 56Fe and 64Cu nuclei. The measurements have been done in the energy region of 1 GeV2 nuclear medium effects in these structure functions arising due to the Fermi motion, binding energy, nucleon correlations, mesonic contributions from pion and rho mesons and shadowing effects. The calculations are performed in a local density approximation using a relativistic nucleon spectral function which includes nucleon correlations. The numerical results are compared with the recent experimental data from JLab and also with some earlier experiments.

Structural materials for Gen-IV nuclear reactors: Challenges and opportunities

NASA Astrophysics Data System (ADS)

Murty, K. L.; Charit, I.

2008-12-01

Generation-IV reactor design concepts envisioned thus far cater toward a common goal of providing safer, longer lasting, proliferation-resistant and economically viable nuclear power plants. The foremost consideration in the successful development and deployment of Gen-IV reactor systems is the performance and reliability issues involving structural materials for both in-core and out-of-core applications. The structural materials need to endure much higher temperatures, higher neutron doses and extremely corrosive environment, which are beyond the experience of the current nuclear power plants. Materials under active consideration for use in different reactor components include various ferritic/martensitic steels, austenitic stainless steels, nickel-base superalloys, ceramics, composites, etc. This paper presents a summary of various Gen-IV reactor concepts, with emphasis on the structural materials issues depending on the specific application areas. This paper also discusses the challenges involved in using the existing materials under both service and off-normal conditions. Tasks become increasingly complex due to the operation of various fundamental phenomena like radiation-induced segregation, radiation-enhanced diffusion, precipitation, interactions between impurity elements and radiation-produced defects, swelling, helium generation and so forth. Further, high temperature capability (e.g. creep properties) of these materials is a critical, performance-limiting factor. It is demonstrated that novel alloy and microstructural design approaches coupled with new materials processing and fabrication techniques may mitigate the challenges, and the optimum system performance may be achieved under much demanding conditions.

The nuclear higher-order structure defined by the set of topological relationships between DNA and the nuclear matrix is species-specific in hepatocytes.

PubMed

Silva-Santiago, Evangelina; Pardo, Juan Pablo; Hernández-Muñoz, Rolando; Aranda-Anzaldo, Armando

2017-01-15

During the interphase the nuclear DNA of metazoan cells is organized in supercoiled loops anchored to constituents of a nuclear substructure or compartment known as the nuclear matrix. The stable interactions between DNA and the nuclear matrix (NM) correspond to a set of topological relationships that define a nuclear higher-order structure (NHOS). Current evidence suggests that the NHOS is cell-type-specific. Biophysical evidence and theoretical models suggest that thermodynamic and structural constraints drive the actualization of DNA-NM interactions. However, if the topological relationships between DNA and the NM were the subject of any biological constraint with functional significance then they must be adaptive and thus be positively selected by natural selection and they should be reasonably conserved, at least within closely related species. We carried out a coarse-grained, comparative evaluation of the DNA-NM topological relationships in primary hepatocytes from two closely related mammals: rat and mouse, by determining the relative position to the NM of a limited set of target sequences corresponding to highly-conserved genomic regions that also represent a sample of distinct chromosome territories within the interphase nucleus. Our results indicate that the pattern of topological relationships between DNA and the NM is not conserved between the hepatocytes of the two closely related species, suggesting that the NHOS, like the karyotype, is species-specific. Copyright © 2016 Elsevier B.V. All rights reserved.

Nuclear sensor signal processing circuit

DOEpatents

Kallenbach, Gene A [Bosque Farms, NM; Noda, Frank T [Albuquerque, NM; Mitchell, Dean J [Tijeras, NM; Etzkin, Joshua L [Albuquerque, NM

2007-02-20

An apparatus and method are disclosed for a compact and temperature-insensitive nuclear sensor that can be calibrated with a non-hazardous radioactive sample. The nuclear sensor includes a gamma ray sensor that generates tail pulses from radioactive samples. An analog conditioning circuit conditions the tail-pulse signals from the gamma ray sensor, and a tail-pulse simulator circuit generates a plurality of simulated tail-pulse signals. A computer system processes the tail pulses from the gamma ray sensor and the simulated tail pulses from the tail-pulse simulator circuit. The nuclear sensor is calibrated under the control of the computer. The offset is adjusted using the simulated tail pulses. Since the offset is set to zero or near zero, the sensor gain can be adjusted with a non-hazardous radioactive source such as, for example, naturally occurring radiation and potassium chloride.

A Modal Model to Simulate Typical Structural Dynamic Nonlinearity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pacini, Benjamin Robert; Mayes, Randall L.; Roettgen, Daniel R

2015-10-01

Some initial investigations have been published which simulate nonlinear response with almost traditional modal models: instead of connecting the modal mass to ground through the traditional spring and damper, a nonlinear Iwan element was added. This assumes that the mode shapes do not change with amplitude and there are no interactions between modal degrees of freedom. This work expands on these previous studies. An impact experiment is performed on a structure which exhibits typical structural dynamic nonlinear response, i.e. weak frequency dependence and strong damping dependence on the amplitude of vibration. Use of low level modal test results in combinationmore » with high level impacts are processed using various combinations of modal filtering, the Hilbert Transform and band-pass filtering to develop response data that are then fit with various nonlinear elements to create a nonlinear pseudo-modal model. Simulations of forced response are compared with high level experimental data for various nonlinear element assumptions.« less

Developing a structural health monitoring system for nuclear dry cask storage canister

NASA Astrophysics Data System (ADS)

Sun, Xiaoyi; Lin, Bin; Bao, Jingjing; Giurgiutiu, Victor; Knight, Travis; Lam, Poh-Sang; Yu, Lingyu

2015-03-01

Interim storage of spent nuclear fuel from reactor sites has gained additional importance and urgency for resolving waste-management-related technical issues. In total, there are over 1482 dry cask storage system (DCSS) in use at US plants, storing 57,807 fuel assemblies. Nondestructive material condition monitoring is in urgent need and must be integrated into the fuel cycle to quantify the "state of health", and more importantly, to guarantee the safe operation of radioactive waste storage systems (RWSS) during their extended usage period. A state-of-the-art nuclear structural health monitoring (N-SHM) system based on in-situ sensing technologies that monitor material degradation and aging for nuclear spent fuel DCSS and similar structures is being developed. The N-SHM technology uses permanently installed low-profile piezoelectric wafer sensors to perform long-term health monitoring by strategically using a combined impedance (EMIS), acoustic emission (AE), and guided ultrasonic wave (GUW) approach, called "multimode sensing", which is conducted by the same network of installed sensors activated in a variety of ways. The system will detect AE events resulting from crack (case for study in this project) and evaluate the damage evolution; when significant AE is detected, the sensor network will switch to the GUW mode to perform damage localization, and quantification as well as probe "hot spots" that are prone to damage for material degradation evaluation using EMIS approach. The N-SHM is expected to eventually provide a systematic methodology for assessing and monitoring nuclear waste storage systems without incurring human radiation exposure.

Elements of Regolith Simulant's Cost Structure--Why Rock Is NOT Cheap

NASA Technical Reports Server (NTRS)

Rickman, Douglas L.

2009-01-01

The cost of lunar regolith simulants is much higher than many users anticipate. After all, it is nothing more than broken rock. This class will discuss the elements which make up the cost structure for simulants. It will also consider which elements can be avoided under certain circumstances and which elements might be altered by the application of additional research and development.

Structure for Storing Properties of Particles (PoP)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Patel, N. R.; Mattoon, C. M.; Beck, B. R.

2014-06-01

Some evaluated nuclear databases are critical for applications such as nuclear energy, nuclear medicine, homeland security, and stockpile stewardship. Particle masses, nuclear excitation levels, and other “Properties of Particles” are essential for making evaluated nuclear databases. Currently, these properties are obtained from various databases that are stored in outdated formats. Moreover, the “Properties of Particles” (PoP) structure is being designed that will allow storing all information for one or more particles in a single place, so that each evaluation, simulation, model calculation, etc. can link to the same data. Information provided in PoP will include properties of nuclei, gammas andmore » electrons (along with other particles such as pions, as evaluations extend to higher energies). Presently, PoP includes masses from the Atomic Mass Evaluation version 2003 (AME2003), and level schemes and gamma decays from the Reference Input Parameter Library (RIPL-3). The data are stored in a hierarchical structure. An example of how PoP stores nuclear masses and energy levels will be presented here.« less