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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Simulations of cellulose translocation in the bacterial cellulose synthase suggest a regulatory mechanism for the dimeric structure of cellulose

The processive cycle of the bacterial cellulose synthase (Bcs) includes the addition of a single glucose moiety to the end of a growing cellulose chain followed by the translocation of the nascent chain across the plasma membrane. The mechanism of this translocation and its precise location within the processive cycle are not well understood. In particular, the molecular details of how a polymer (cellulose) whose basic structural unit is a dimer (cellobiose) can be constructed by adding one monomer (glucose) at a time are yet to be elucidated. Here, we have utilized molecular dynamics simulations and free energy calculations to the shed light on these questions. We find that translocation forward by one glucose unit is quite favorable energetically, giving a free energy stabilization of greater than 10 kcal mol-1. In addition, there is only a small barrier to translocation, implying that translocation is not rate limiting within the Bcs processive cycle (given experimental rates for cellulose synthesis in vitro). Perhaps most significantly, our results also indicate that steric constraints at the transmembrane tunnel entrance regulate the dimeric structure of cellulose. Namely, when a glucose molecule is added to the cellulose chain in the same orientation as the acceptor glucose, the terminal glucose freely rotates upon forward motion, thus suggesting a regulatory mechanism for the dimeric structure of cellulose. We characterize both the conserved and non-conserved enzyme-polysaccharide interactions that drive translocation, and find that 20 of the 25 residues that strongly interact with the translocating cellulose chain in the simulations are well conserved, mostly with polar or aromatic side chains. Our results also allow for a dynamical analysis of the role of the so-called 'finger helix' in cellulose translocation that has been observed structurally. Taken together, these findings aid in the elucidation of the translocation steps of the Bcs processive cycle and may be widely relevant to polysaccharide synthesizing or degrading enzymes that couple catalysis with chain translocation.

09 BIOMASS FUELS↗
DOE OSTI2012

Simulation and Experiment of Thermal Fatigue in the CPV Die Attach: Preprint

FEM simulation and accelerated thermal cycling have been performed for the CPV die attach. Trends in fatigue damage accumulation and equivalent test time are explored and found to be most sensitive to temperature ramp rate. Die attach crack growth is measured through cycling and found to be in excellent agreement with simulations of the inelastic strain energy accumulated. Simulations of anentire year of weather data provides for the relative ranking of fatigue damage between four cites as well as their equivalent accelerated test time.

14 SOLAR ENERGY↗
DOE OSTI2014

Fully kinetic simulations of megajoule-scale dense plasma focus

Dense plasma focus (DPF) Z-pinch devices are sources of copious high energy electrons and ions, x-rays, and neutrons. Megajoule-scale DPFs can generate 10{sup 12} neutrons per pulse in deuterium gas through a combination of thermonuclear and beam-target fusion. However, the details of the neutron production are not fully understood and past optimization efforts of these devices have been largely empirical. Previously, we reported on the first fully kinetic simulations of a kilojoule-scale DPF and demonstrated that both kinetic ions and kinetic electrons are needed to reproduce experimentally observed features, such as charged-particle beam formation and anomalous resistivity. Here, we present the first fully kinetic simulation of a MegaJoule DPF, with predicted ion and neutron spectra, neutron anisotropy, neutron spot size, and time history of neutron production. The total yield predicted by the simulation is in agreement with measured values, validating the kinetic model in a second energy regime.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

A comparison of numerical simulations and analytical theory of the dynamics of interacting magnetic vortices

Magnetostatic interactions between vortices in closely spaced planar structures are important for applications including vortex-based magnonic crystals and spin torque oscillator networks. Analytical theories that include magnetostatic interaction effects have been proposed but have not yet been rigorously tested. Here, we compare micromagnetic simulations of the dynamics of magnetic vortices confined in three disks in an equilateral triangle configuration to analytical theories that include coupling. Micromagnetic simulations show that the magnetostatic coupling between the disks leads to splitting of the gyrotropic resonance into three modes and that the frequency splitting increases with decreasing separation. The temporal profiles of the magnetization depend on the vortex polarities and chiralities; however, the frequencies depend only on the polarity combinations and will fall into one of two categories: all polarities equal or one polarity opposite to the others, where the latter leads to a larger frequency splitting. Although the magnitude of the splitting observed in the simulations is larger than what is expected based on purely dipolar interactions, a simple analytical model that assumes dipole-dipole coupling captures the functional form of the frequency splitting and the motion patterns just as well as more complex models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

First principles-based multiparadigm, multiscale strategy for simulating complex materials processes with applications to amorphous SiC films

Progress has recently been made in developing reactive force fields to describe chemical reactions in systems too large for quantum mechanical (QM) methods. In particular, ReaxFF, a force field with parameters that are obtained solely from fitting QM reaction data, has been used to predict structures and properties of many materials. Important applications require, however, determination of the final structures produced by such complex processes as chemical vapor deposition, atomic layer deposition, and formation of ceramic films by pyrolysis of polymers. This requires the force field to properly describe the formation of other products of the process, in addition to yielding the final structure of the material. We describe a strategy for accomplishing this and present an example of its use for forming amorphous SiC films that have a wide variety of applications. Extensive reactive molecular dynamics (MD) simulations have been carried out to simulate the pyrolysis of hydridopolycarbosilane. The reaction products all agree with the experimental data. After removing the reaction products, the system is cooled down to room temperature at which it produces amorphous SiC film, for which the computed radial distribution function, x-ray diffraction pattern, and the equation of state describing the three main SiC polytypes agree with the data and with the QM calculations. Extensive MD simulations have also been carried out to compute other structural properties, as well the effective diffusivities of light gases in the amorphous SiC film.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Characterization of a 6 kW high-flux solar simulator with an array of xenon arc lamps capable of concentrations of nearly 5000 suns

A systematic methodology for characterizing a novel and newly fabricated high-flux solar simulator is presented. The high-flux solar simulator consists of seven xenon short-arc lamps mounted in truncated ellipsoidal reflectors. Characterization of spatial radiative heat flux distribution was performed using calorimetric measurements of heat flow coupled with CCD camera imaging of a Lambertian target mounted in the focal plane. The calorimetric measurements and images of the Lambertian target were obtained in two separate runs under identical conditions. Detailed modeling in the high-flux solar simulator was accomplished using Monte Carlo ray tracing to capture radiative heat transport. A least-squares regression model was used on the Monte Carlo radiative heat transfer analysis with the experimental data to account for manufacturing defects. The Monte Carlo ray tracing was calibrated by regressing modeled radiative heat flux as a function of specular error and electric power to radiation conversion onto measured radiative heat flux from experimental results. Specular error and electric power to radiation conversion efficiency were 5.92 ± 0.05 mrad and 0.537 ± 0.004, respectively. An average radiative heat flux with 95% errors bounds of 4880 ± 223 kW ⋅ m{sup −2} was measured over a 40 mm diameter with a cavity-type calorimeter with an apparent absorptivity of 0.994. The Monte Carlo ray-tracing resulted in an average radiative heat flux of 893.3 kW ⋅ m{sup −2} for a single lamp, comparable to the measured radiative heat fluxes with 95% error bounds of 892.5 ± 105.3 kW ⋅ m{sup −2} from calorimetry.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Nonlinear fluid simulation of particle and heat fluxes during burst of ELMs on DIII-D with BOUT++ code [Fluid Simulation of Particle and Heat Fluxes during Burst of ELMs on DIID with BOUT++ code]

In order to study the distribution and evolution of the transient particle and heat fluxes during edge-localized mode (ELM) bursts, a BOUT++ six-field two-fluid model based on the Braginskii equations with non-ideal physics effects is used to simulate pedestal collapse in divertor geometry. We used the profiles from the DIII-D H-mode discharge #144382 with fast target heat flux measurements as the initial conditions for the simulations. Moreover, a flux-limited parallel thermal conduction is used with three values of the flux-limiting coefficient ${{\alpha}_{j}}$ , free streaming model with ${{\alpha}_{j}}=1$ , sheath-limit with ${{\alpha}_{j}}=0.05$ , and one value in between. The studies show that a 20 times increase in ${{\alpha}_{j}}$ leads to ~6 times increase in the heat flux amplitude to both the inner and outer targets, and the widths of the fluxes are also expanded. The sheath-limit model of flux-limiting coefficient is found to be the most appropriate one, which shows ELM sizes close to the measurements. The evolution of the density profile during the burst of ELMs of DIII-D discharge #144382 is simulated, and the collapse in width and depth of ${{n}_{\text{e}}}$ are reproduced at different time steps. The growing process of the profiles for the heat flux at divertor targets during the burst of ELMs measured by IRTV (infrared television) is also reproduced by this model. The widths of heat fluxes towards targets are a little narrower, and the peak amplitudes are twice the measurements possibly due to the lack of a model of divertor radiation which can effectively reduce the heat fluxes. The magnetic flutter combined with parallel thermal conduction is found to be able to increase the total heat loss by around 33% since the magnetic flutter terms provide the additional conductive heat transport in the radial direction. Finally, the heat flux profile at both the inner and outer targets is obviously broadened by magnetic flutter. The lobe structures near the X-point at LFS are both broadened and elongated due to the magnetic flutter.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

SARS-CoV2 Protein-Ligand Simulation Dataset: Layer 1 (Simulation Initial Conditions and Parameters)

A set of 24 protein structures/complexes from the SARS CoV-2 proteome and inputs prepared for simulation using the CHARMM36m forcefield in PDB and gromacs formats. Each system contains a pdb and gromacs top and related input files necessary for running a temperature replica-exchange simulation. In addition, we also include: charmm PSF files (generated from the gromacs topology), a list of temperatures at which replica-exchange simulations were done (tempRamp), example gromacs run input mdp files, and initial minimized structures where available (minimized.pdb).

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Multiscale thermal hydraulic coupling methods for boiling water reactor simulation

During the last two years, the Virtual Environment for Reactor Applications (VERA) has been extended to simulate boiling water reactors (BWRs). The thermal hydraulic effects present in BWRs are far more complex than those in pressurized water reactors (PWRs). Therefore, the runtime is significantly increase and convergence behavior worse compared to PWRs. Most of the additional runtime is spent during the first few coupled iterations, when the power shape is still rapidly evolving, dramatically affecting the thermal hydraulics (TH). To alleviate the increased computational expense, a multiscale TH coupling approach was developed in VERA in which a highly efficient, simplified TH model is solved for several coupled iterations until the power shape is partially converged. The simplified solution is used to inform the assembly-wise flow distribution in the high-fidelity TH solver CTF, reducing the amount of work required to properly balance the pressure drop in each channel and reducing runtime for the couple calculation. Because the final TH calculations are performed with CTF, there is ultimately no impact on the accuracy of the converged solution. This paper presents the details of this multiscale TH coupling approach, along with results for a 4x4 array of GE-14 fuel bundles and whole-core coupled simulations of the Hatch core. These two cases show that the multiscale approach dramatically reduces the runtime of coupled BWR simulations. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

An HPC-Based Hydrothermal Finite Element Simulator for Modeling Underground Geothermal Behavior with Example Simulations on The Treasure Island and UC Berkeley Campus

This submission contains the source code of the Hydrothermal Finite Element Simulator used for the Treasure Island and UC Berkeley campus geothermal simulation. It contains a report that summarizes the development and validation of this Hydrothermal Finite Element Simulator, with a case study on Treasure Island site. It also contains a report that investigates the feasibility of upgrading the existing campus energy delivery system at UC Berkeley to a fifth-generation district heating and cooling system that includes geothermal heat/cold storage.

15 GEOTHERMAL ENERGY↗
DOE OSTI2019

Modeling and Simulation - Introducing hardware-in-the-loop capabilities to the Human Systems Simulation Laboratory

The DOE Office of Nuclear Energy (DOE-NE) cybersecurity program would like to expand the use of the Human Systems Simulation Laboratory to include capabilities for cybersecurity research and development. Specifically, the introduction of hardware-in-the-loop (HITL) simulation of nuclear power plant architecture into the HSSL will enable researchers and nuclear utilities the ability to identify impacts generated by sophisticated hostile cyber adversaries to identify the consequences of simulated potential attack vectors, and to develop solutions for detecting or preventing these cyber attacks.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Production Through Simulation: Using Simulation Technologies to Create and Evaluate Nuclear Fuel Fabrication Facility Designs

This project explores how physics-based and discrete-event simulation technologies can be jointly employed to model a suite of nuclear fuel fabrication facility designs with variable radiological environments, optimize their design to lower operational costs subject to a set of design constraints, and evaluate their performance. Initially, three variants of U-20Pu-10Zr metallic nuclear fuel in three specific geometric configurations are modeled and studied across more than 50 physics simulations in nuclear physics software packages SCALE and Monte Carlo N-Particle Transport (MCNP6.2). From these tests, values for effective dose rate and criticality are recorded for each of the nine alloy-geometry configurations. These values are then incorporated into discrete-event models of fuel fabrication in the simulation program ExtendSim Pro 10 as process attributes. This allows one to track the dose to facility personnel as fuel is fabricated, dually enabling us to evaluate the safety of a given facility design in terms of absorbed dose per worker per year and to craft operational guidelines that adhere to federal and local safety regulations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗