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At least 613 records · Page 34

Community climate simulations to assess avoided impacts in 1.5 and 2 °C futures

The Paris Agreement of December 2015 stated a goal to pursue efforts to keep global temperatures below 1.5 °C above preindustrial levels and well below 2 °C. The IPCC was charged with assessing climate impacts at these temperature levels, but fully coupled equilibrium climate simulations do not currently exist to inform such assessments. Here, we produce a set of scenarios using a simple model designed to achieve long-term 1.5 and 2 °C temperatures in a stable climate. These scenarios are then used to produce century-scale ensemble simulations using the Community Earth System Model, providing impact-relevant long-term climate data for stabilization pathways at 1.5 and 2 °C levels and an overshoot 1.5 °C case, which are realized (for the 21st century) in the coupled model and are freely available to the community. We also describe the design of the simulations and a brief overview of their impact-relevant climate response. Exceedance of historical record temperature occurs with 60 % greater frequency in the 2 °C climate than in a 1.5 °C climate aggregated globally, and with twice the frequency in equatorial and arid regions. Extreme precipitation intensity is statistically significantly higher in a 2.0 °C climate than a 1.5 °C climate in some specific regions (but not all). The model exhibits large differences in the Arctic, which is ice-free with a frequency of 1 in 3 years in the 2.0 °C scenario, and 1 in 40 years in the 1.5 °C scenario. Significance of impact differences with respect to multi-model variability is not assessed.

54 ENVIRONMENTAL SCIENCES↗

A generalized two-fluid picture of non-driven collisionless reconnection and its relation to whistler waves

A generalized, intuitive two-fluid picture of 2D non-driven collisionless magnetic reconnection is described using results from a full-3D numerical simulation. The relevant two-fluid equations simplify to the condition that the flux associated with canonical circulation Q=m e ∇×u e +q e B is perfectly frozen into the electron fluid. In the reconnection geometry, flux tubes defined by Q are convected with the central electron current, effectively stretching the tubes and increasing the magnitude of Q exponentially. This, coupled with the fact that Q is a sum of two quantities, explains how the magnetic fields in the reconnection region reconnect and give rise to strong electron acceleration. The Q motion provides an interpretation for other phenomena as well, such as spiked central electron current filaments. The simulated reconnection rate was found to agree with a previous analytical calculation having the same geometry. Energy analysis shows that the magnetic energy is converted and propagated mainly in the form of the Poynting flux, and helicity analysis shows that the canonical helicity ∫P·Q dV as a whole must be considered when analyzing reconnection. A mechanism for whistler wave generation and propagation is also described, with comparisons to recent spacecraft observations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Direct measurement of polysulfide shuttle current: A window into understanding the performance of lithium-sulfur cells

The shuttling of polysulfide ions between the electrodes in a lithium-sulfur battery is a major technical issue limiting the self-discharge and cycle life of this high-energy rechargeable battery. Although there have been attempts to suppress the shuttling process, there has not been a direct measurement of the rate of shuttling. We report here a simple and direct measurement of the rate of the shuttling (that we term “shuttle current”), applicable to the study of any type of lithium-sulfur cell. We demonstrate the effectiveness of this measurement technique using cells with and without lithium nitrate (a widely-used shuttle suppressor additive). We present a phenomenological analysis of the shuttling process and simulate the shuttle currents as a function of the state-of-charge of a cell. We also demonstrate how the rate of decay of the shuttle current can be used to predict the capacity fade in a lithium-sulfur cell due to the shuttle process. As a result, we expect that this new ability to directly measure shuttle currents will provide greater insight into the performance differences observed with various additives and electrode modifications that are aimed at suppressing the rate of shuttling of polysulfide ions and increasing the cycle life of lithium-sulfur cells.

25 ENERGY STORAGE↗

Constant-depth circuits for dynamic simulations of materials on quantum computers

Abstract Dynamic simulation of materials is a promising application for near-term quantum computers. Current algorithms for Hamiltonian simulation, however, produce circuits that grow in depth with increasing simulation time, limiting feasible simulations to short-time dynamics. Here, we present a method for generating circuits that are constant in depth with increasing simulation time for a specific subset of one-dimensional (1D) materials Hamiltonians, thereby enabling simulations out to arbitrarily long times. Furthermore, by removing the effective limit on the number of feasibly simulatable time-steps, the constant-depth circuits enable Trotter error to be made negligibly small by allowing simulations to be broken into arbitrarily many time-steps. For an N -spin system, the constant-depth circuit contains only $\mathcal {O}(N^{2})$ O ( N 2 ) CNOT gates. Such compact circuits enable us to successfully execute long-time dynamic simulation of ubiquitous models, such as the transverse field Ising and XY models, on current quantum hardware for systems of up to 5 qubits without the need for complex error mitigation techniques. Aside from enabling long-time dynamic simulations with minimal Trotter error for a specific subset of 1D Hamiltonians, our constant-depth circuits can advance materials simulations on quantum computers more broadly in a number of indirect ways.

Materials simulation↗

Massively parallel phase-field simulations targeting exascale

The interface thickness in the phase-field (PF) method limits its simulation scales. Consequently, large-scale PF simulations become prohibitively expensive for resolving the extremely fine microstructures that typically form during rapid solidification processing. This challenge is significant in predicting microstructure evolution in metal additive manufacturing and has been identified by the United States Department of Energy’s Exascale Computing Project. Here, to address this, we develop a multi-GPU and MPI-based massively parallel simulation code, utilizing state-of-the-art algorithms, software, and libraries, for large-scale three-dimensional (3D) PF simulations. We report the first GPU-parallel PF simulations on Frontier (currently the second TOP500 exascale cluster) and Summit machines, taking dendritic growth as an example problem. We evaluate the parallel performance of our implementation using scaling studies with more than 24 000 GPUs (among the largest known computations to date) and the acceleration performance using large-scale simulations of dendritic growth in 3D. Finally, massively parallel GPUs in these supercomputers enabled the first coupled multiscale simulations of laser melting and subsequent dendritic solidification on the scale of a full melt-pool, demonstrating the feasibility of performing PF simulations with a point total over 2 billion grid points within an acceptable time.

Exascale↗

Reconstruction of neutrino induced NC-1π{sup 0} using the T2K-ND280 tracker

Single π{sup 0} production is the one of the most important backgrounds in the υ{sub e} appearance measurement in T2K. Large uncertainties in this production make it difficult to predict. Measurement at the near detector (ND280) is required both to constrain the background prediction at the far detector (Super-K) and also at the near detector to improve knowledge of beam υ{sub e} contamination. We present an analysis based on Monte Carlo simulation of neutral current (NC) single π{sup 0} in the tracker region. NC-1π{sup 0} events are selected using a specific two-gamma signature in the tracker region. One decay gamma is reconstructed by selecting an e+/e− pair starting in the Fine-Grained target Detector (FGD) and extending into the TPC, where the leptons can be identified and their momentum measured accurately. The second gamma is then selected in-time in the Calorimeter modules surrounding the tracker. Selections cuts, efficiency and purity of the selection are presented and projection of the expected number of single π{sup 0} candidates for 3 × 10{sup 20} protons on target (PoT) exposure is made.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

[Presentation] Long time scale Multiphysics simulation of spent nuclear fuel canister in MOOSE

Pebble-bed reactors are an important class of advanced reactors under consideration for various applications where their fuel would give a significant advantage in siting and high-quality heat production. However, the disposal of their fuel is not as thoroughly studied as other fuel forms. This article provides an example of evaluating advanced reactor spent nuclear fuel in MOOSE. In this study, pebble fuel is analyzed in a well-known spent fuel canister design to characterize the behavior of this fuel form over a long time scale. The results indicate that after approximately 100 years, decay heat is significantly reduced and the maximum temperature in the canister equalizes with the external temperature. The simulation goes on to an end time of one million years, demonstrating the capability of efficiently dealing with long time scales efficiently. We conclude that the canister temperatures seem manageable even with very aggressive loading times and while there are several improvements to be implemented in the future, MOOSE is currently capable of simulating the required scenarios.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Lithium dendrite growth mechanisms in polymer electrolytes and prevention strategies

Future lithium-ion batteries must use lithium metal anodes to fulfill the demands of high energy density applications with the potential to enable affordable electric cars with 350-mile range. However, dendrite growth during charging prevents the commercialization of this technology. It has been demonstrated that the presence of a compressive mechanical stress field around a dendritic protrusion prevents growth. Several techniques based on this concept, such as protective layers, externally applied pressure and solid electrolytes have been investigated by other researchers. Because of the low coulombic efficiencies associated with the stiff protective layers and high-pressure conditions, implementation of these techniques in commercial cells is complicated. Polymer-based solid electrolytes demonstrate better efficiency and capacity retention capabilities. However, dendrite growth is still possible in polymer electrolytes at higher current densities. The simulations described in this article provide guidance on the conditions under which dendrite growth is possible in polymer cells and targets for material properties needed for dendrite prevention. Increasing the elastic modulus of the electrolyte prevents the growth of dendritic protrusions in two ways: (i) higher compressive mechanical stress leads to reduced exchange current density at the protrusion peak compared to the valley, and (ii) plastic deformation of lithium metal results in reduction of the height of the dendritic protrusion. A phase map is constructed, showing the range of operation (applied current) and design (electrolyte elastic modulus) parameters that corresponds to stable lithium deposition. In conclusion, it is found that increasing the yield strength of the polymer electrolyte plays a significant role in preventing dendrite growth in lithium metal anodes, providing a new avenue for further exploration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Rapid methods for radionuclide contaminant transport in nuclear fuel cycle simulation

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- 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.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Initial Results from the GEM Challenge on the Spacecraft Surface Charging Environment

Spacecraft surface charging during geomagnetically disturbed times is one of the most important causes of satellite anomalies. Predicting the surface charging environment is one prevalent task of the geospace environment models. Therefore, the GEM Focus Group “Inner Magnetosphere Cross-energy/Population Interactions” initiated a community-wide challenge study to assess the capability of several inner magnetosphere ring current models in determining surface charging environment for the Van Allen Probes orbits during the March 17, 2013 storm event. The integrated electron flux between 10 and 50 keV is used as the metrics. Various skill scores are applied to quantitatively measure the modeling performance against observations. Results indicate that no model consistently perform the best in all of the skill scores or for both satellites.We find that from these simulations the ring current model with observational flux boundary condition and Weimer electric potential driver generally reproduces the most realistic flux level around the spacecraft. A simple and weaker Volland-Stern electric field is not capable of effectively transporting the same plasma at the boundary towards the Earth. On the other hand, if the ring current model solves the electric field self-consistently and obtains similar strength and pattern in the equatorial plane as the Weimer model, the boundary condition plays another crucial role in determining the electron flux level in the inner region. Finally, when the boundary flux spectra based on MHD model/empirical model deviate from the shape or magnitude of the observed distribution function, the simulation produces poor skill scores along RBSP orbits.

54 ENVIRONMENTAL SCIENCES↗

Short-range order and dynamics of atoms in liquid gallium

The features of the microscopic structure, as well as one-particle and collective dynamics of liquid gallium in the temperature range from T = 313 to 1273 K, are studied on the p = 1.0 atm isobar. Detailed analysis of the data on diffraction of neutrons and X-rays, as well as the results of atomic dynamics simulation, lead to some conclusions about the structure. In particular, for preset conditions, gallium is in the equilibrium liquid phase showing no features of any stable local crystalline clusters. The pronounced asymmetry of the principle peak of the static structure factor and the characteristic “shoulder” in its right-hand part appearing at temperatures close to the melting point, which are clearly observed in the diffraction data, are due to the fact that the arrangement of the nearest neighbors of an arbitrary atom in the system is estimated statistically from the range of correlation length values and not by a single value as in the case of simple liquids. Compactly located dimers with a very short bond make a significant contribution to the statistics of nearest neighbors. The temperature dependence of the self-diffusion coefficient calculated from atomic dynamics simulation agrees well with the results obtained from experimental spectra of the incoherent scattering function. Interpolation of the temperature dependence of the self-diffusion coefficient on a logarithmic scale reveals two linear regions with a transition temperature of about 600 K. The spectra of the dynamic structure factor and spectral densities of the local current calculated by simulating the atomic dynamics indicate the existence of acoustic vibrations with longitudinal and transverse polarizations in liquid gallium, which is confirmed by experimental data on inelastic scattering of neutrons and X-rays. It is found that the vibrational density of states is completely reproduced by the generalized Debye model, which makes it possible to decompose the total vibrational motion into individual contributions associated with the formation of acoustic waves with longitudinal and transverse polarizations. Comparison of the heights of the low-frequency component and of the high-frequency peak in the spectral density of vibrational states also indicates a temperature of T ≈ 600 K, at which the diffusion type of one-particle dynamics changes to the vibrational type upon a decrease in temperature. It is demonstrated that the modified Einstein–Stokes relation can be derived using the generalized Debye model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Assessment of a Smoothed Particle Hydrodynamics Method for Thin Film on Textured Surfaces

A large number of previous studies suggest that the behavior of the near-wall liquid micro-layer plays a key role in boiling heat transfer and boiling crisis; see examples. The thin liquid layer interacts with heater surface and 'external' two-phase flow. The net effects of these interactions define the micro-hydrodynamics that leads to dryout. As a result, a good understanding of the thin-layer hydrodynamics is significant for the accurate prediction of CHF. Recently, with the advent of nanotechnology including micro-scale manufacturing, it becomes possible to perform high heat-flux boiling experiments with controlled surface conditions. Although many reports show rich observations about the effects of surface characteristics on CHF, physical mechanisms remain not fully understood. In order to have better understanding of the above phenomena, several computational models are developed, ranging from the lubrication theory to CFD methods. The former models are limited to one-dimensional formulation and unable to deal with the dry-out phenomena. It turns out that CFD methods have a greater potential for the mechanistic study of boiling. Towards the study objective, a particle-based CFD method called Smoothed Particle Hydrodynamics (SPH) is adopted. SPH is a Lagrangian particle method for solving systems of partial differential equations. Originally SPH is proposed for fluid dynamics in the context of astrophysical problems. Because mass and density are introduced during the particle approximation, SPH is also applied in fluid dynamic problems, where mass and density are important parameters to determine, without mass loss (a limitation of interface capturing schemes in mesh-based methods). Besides, geometrically complex and/or dynamic boundaries and interfaces can be handled without undue difficulty in SPH. Currently, most SPH simulations focus on large-scale scenarios (meter scale), like flooding and solitary wave. Also some works have been done with SPH in pore-scale. As for micro- or nano-scale simulation, people usually apply Dissipative Particle Dynamics (DPD) and Molecular Dynamics (MD) for particle-based simulation. Almost no work has been done on micro-scale with SPH, so assessments are needed to investigate the capability of SPH in application of micro-hydrodynamics. The Phenomena Identification and Ranking Table (PIRT) is applied to align application's technical requirements with associated physics and materials, models, simulation code capabilities and verification, validation and uncertainty quantification activities. The figures of merit are determined as: (1) Timing of micro-layer rewetting dry surface; (2) Effects of surface features. The corresponding key phenomena are determined as: (1) Hydrodynamics; (2) Interface Dynamics; (3) Energy; (4) Surface Effect. This study deals with isothermal scenario and no energy term is considered. Based on the current needs, a new SPH package, Micro-SPH, is compiled based on SPHysics with surface tension and wettability built in. Test cases are performed with Micro-SPH to assess the capability of SPH to each phenomenon identified. NEUTRINO with incompressible SPH solver is employed to investigate micro-fluid dynamics on a surface with uniformly distributed cylindrical pillars for application purposes. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Typical occupancy profiles and behaviors in residential buildings in the United States

The energy performance of a residential building is highly dependent on occupant's presence or non-presence in a building and their interactions with energy-consuming appliances. Typical occupancy schedules for residential buildings must be defined for applications such as building energy modeling as well as for assessing energy savings associated with the use of occupancy sensing technologies and occupancy-dependent controls. Currently, commonly used simulation programs assume a typical occupancy schedule, however, there is significant opportunity for improvement to these schedules as this is generally based on engineering judgement. This research uses 12 years of the American Time Use Survey (ATUS) data to develop typical occupancy schedules for a range of household types and occupant age ranges. This is compared to currently utilized residential occupancy schedules. In many cases the developed schedules exhibit similar patterns, however, differences are also found to be as high as 41% for certain periods of time. For occupancy sensing applications, the spatial-temporal distribution of occupants in residential buildings is also evaluated. These locations vary based on temporal factors as well as demographic factors such as age and number of occupants. Finally, the results of this research work towards improved occupancy schedule development can benefit both industry professionals and researchers.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Electronic coarse graining enhances the predictive power of molecular simulation allowing challenges in water physics to be addressed

One key factor that limits the predictive power of molecular dynamics simulations is the accuracy and transferability of the input force field. Force fields are challenged by heterogeneous environments, where electronic responses give rise to biologically important forces such as many-body polarisation and dispersion. The importance of polarisation in the condensed phase was recognised early on, as described by Cochran in 1959 [Philosophical Magazine 4 (1959) 1082–1086] [32]. Currently in molecular simulation, dispersion forces are treated at the two-body level and in the dipole limit, although the importance of three-body terms in the condensed phase was demonstrated by Barker in the 1980s [Phys. Rev. Lett. 57 (1986) 230–233] [72]. One approach for treating both polarisation and dispersion on an equal basis is to coarse grain the electrons surrounding a molecular moiety to a single quantum harmonic oscillator (cf. Hirschfelder, Curtiss and Bird 1954 [The Molecular Theory of Gases and Liquids (1954)] [37]). The approach, when solved in strong coupling beyond the dipole limit, gives a description of long-range forces that includes two- and many-body terms to all orders. In the last decade, the tools necessary to implement the strong coupling limit have been developed, culminating in a transferable model of water with excellent predictive power across the phase diagram. Transferability arises since the environment automatically identifies the important long range interactions, rather than the modeler through a limited set of expressions. Here, we discuss the role of electronic coarse-graining in predictive multiscale materials modelling and describe the first implementation of the method in a general purpose molecular dynamics software: QDO-MD. - Highlights: • Electronic coarse graining unites many-body dispersion and polarisation beyond the dipole limit. • It consists of replacing the electrons of a molecule using a quantum harmonic oscillator, called a Quantum Drude Oscillator. • We present the first general implementation of Quantum Drude Oscillators in the molecular dynamics package QDO-MD. • We highlight the successful construction of a new, transferable molecular model of water: QDO-water. - Graphical abstract:.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

UNR Grant Proposal Contribution

The work of Carrier et. al. (citation needed for Matt’s effect of surface roughness on phase transitions/ETI paper) demonstrates that 1D and 2D resistive magnetohydrodynamic (MHD) simulations can reliably model exploding aluminum rods driven by megaampere currents. Close agreement between simulation results and photonic Doppler velocimetry data from the Mykonos electrothermal instability (METI-II) campaign builds confidence in predictive modelling capabilities for pulsed-power HED experiments. Furthermore, 2D MHD simulations show how machined features and micro-scale surface roughness can seed the electrothermal instability (ETI). Surface roughness was observed to reduce the time of melt by 19%, with ETI growth driving the enhanced heating of the rod surface.

36 MATERIALS SCIENCE↗

Computing Free Energies with Fluctuation Relations on Quantum Computers

One of the most promising applications for quantum computers is the dynamic simulation of quantum materials. Current hardware, however, sets stringent limitations on how long such simulations can run before decoherence begins to corrupt results. The Jarzynski equality, a fluctuation theorem that allows for the computation of equilibrium free energy differences from an ensemble of short, non-equilibrium dynamics simulations, can make use of such short-time simulations on quantum computers. Here, we present a quantum algorithm based on the Jarzynski equality for computing free energies of quantum materials. We demonstrate our algorithm using the transverse field Ising model on both a quantum simulator and real quantum hardware. As the free energy is a central thermodynamic property that allows one to compute virtually any equilibrium property of a physical system, the ability to perform this algorithm for larger quantum systems in the future has implications for a wide range of applications including the construction of phase diagrams, prediction of transport properties and reaction constants, and computer-aided drug design.

Bassman, Lindsay↗

Wide-range fission chambers signal simulator - 373

Fission chambers (FC) signal simulators are a useful means to test neutron flux instrumentation channels of the reactors control and protection systems (CPS). Well-known signal simulators do not provide a secondary equipment testing in all modes of measurement. A wide range simulator that simulates a full range of FC signal changes (pulse, fluctuation, current) was designed. The simulator takes into account the statistical nature of neutrons detection in the FC, including the shape of the pulse and the spectrum of the pulse amplitude distribution. The simulator uses the principle of mathematical simulation of the fission chambers signal with realtime calculations using the FPGA. The wide-range simulator reproduces a FC signal in the range of ten orders without switching ranges or playback modes while ensuring very good linearity. It allows to generate both static and dynamic test signals such as: stair-step, linearly and exponential varying signals, exponential varying signals with a linearly changing period or a signal change simulating the response of the nuclear reactor power to a given reactivity response. Continuity of reproduced signals and the ability to playback dynamic effects makes it possible the simulator using to check the algorithms of cross-linking of measuring paths, reactivity and period measuring tools and to monitor the operation of interlocking and alarm CPS functions. This article discusses the simulator's software and hardware, its features and specifications, user interface and example of the simulator using to check the neutron flux monitoring channels. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Effect of net direct current on the properties of radio frequency sheaths: simulation and cross-code comparison

In order to understand, predict and control ion cyclotron range of frequency (ICRF) interactions with tokamak scrape-off layer plasmas, computational tools which can model radio frequency (RF) sheaths are needed. In particular, models for the effective surface impedance and DC rectified sheath potentials may be coupled with full wave RF simulation codes to predict self-consistent wave fields near surfaces and the resulting power dissipation and plasma-material interactions from ion sputtering. In this study, previous work assuming zero net DC current flow through the sheath is generalized to allow the surface to collect net positive or negative current, as is often observed in experiments. The waveforms, DC potential and RF admittance are investigated by means of analytical theory, nonlinear fluid and particle-in-cell (PIC) codes. Cross-code comparisons provide detailed model verification and elucidate the roles of ion and electron kinetics. When the sheath draws negative (positive) DC current, the voltage rectification is reduced (increased) compared with the zero-current case, and the magnitude of both the real and imaginary parts of the admittance are increased (reduced). In conclusion, a previous four-input parametrization of the sheath rectification and admittance properties is generalized to include a fifth parameter describing the DC sheath current.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗