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At least 577 records · Page 32

Evaluating the Conservation of Energy Variables in Simulations of Deep Moist Convection

Abstract It is often assumed in parcel theory calculations, numerical models, and cumulus parameterizations that moist static energy (MSE) is adiabatically conserved. However, the adiabatic conservation of MSE is only approximate because of the assumption of hydrostatic balance. Two alternative variables are evaluated here: MSE − IB and MSE + KE, wherein IB is the path integral of buoyancy ( B ) and KE is kinetic energy. Both of these variables relax the hydrostatic assumption and are more precisely conserved than MSE. This article quantifies the errors that result from assuming that the aforementioned variables are conserved in large-eddy simulations (LES) of both disorganized and organized deep convection. Results show that both MSE − IB and MSE + KE better predict quantities along trajectories than MSE alone. MSE − IB is better conserved in isolated deep convection, whereas MSE − IB and MSE + KE perform comparably in squall-line simulations. These results are explained by differences between the pressure perturbation behavior of squall lines and isolated convection. Errors in updraft B diagnoses are universally minimized when MSE − IB is assumed to be adiabatically conserved, but only when moisture dependencies of heat capacity and temperature dependency of latent heating are accounted for. When less accurate latent heat and heat capacity formulae were used, MSE − IB yielded poorer B predictions than MSE due to compensating errors. Our results suggest that various applications would benefit from using either MSE − IB or MSE + KE instead of MSE with properly formulated heat capacities and latent heats.

54 ENVIRONMENTAL SCIENCES↗

Wind Energy Modeling and Simulation, Volume 1: Atmosphere and Plant

In order to optimise the yield of wind power from existing and future wind plants, the entire breadth of the system of a plant, from the wind field to the turbine components, needs to be modelled in the design process. The modelling and simulation approaches used in each subsystem as well as the system-wide solution methods to optimize across subsystem boundaries are described in this reference. Chapters are written by technical experts in each field, describing the current state of the art in modelling and simulation for wind plant design. This comprehensive, two-volume research reference will provide long-lasting insight into the methods that will need to be developed for the technology to advance into its next generation. Volume 1 covers the computing challenges in full turbine modelling, then discusses bridging scales in the atmosphere and turbulence modelling, wind forecasting, wind plant flow, and plant level controller design.

17 WIND ENERGY↗

Simulation of Flywheel Energy Storage System Controls

This paper presents the progress made in the controller design and operation of a flywheel energy storage system. The switching logic for the converter bridge circuit has been redefined to reduce line current harmonics, even at the highest operating speed of the permanent magnet motor-generator. An electromechanical machine model is utilized to simulate charge and discharge operation of the inertial energy in the flywheel. Controlling the magnitude of phase currents regulates the rate of charge and discharge. The resulting improvements are demonstrated by simulation.

Truong, Long V.↗

High-Energy Beams for Simulating High-Yield Nuclear Events

In FY12 we optimized the plan for a target that can combine six quads of beams into a single beam and did initial target design calculations. A gas filled tube with windows was illuminated with the 6 beams and an additional 10 heater beams in a HYDRA simulation. The efficiency of beam transmission through the entire plasma profile and the gain for the energy transfer process were analyzed. The target design produced shows that absorption can be kept to 30% with only 10 percent in the plasma column where the beam amplification occurs and 20% in the wings of the profile. The peak SBS gain is also sufficient for power transfer under the simulated conditions. Further work will optimize the heater pointing to produce the uniform profile and further minimize absorption in the wings.

42 ENGINEERING↗

A review of the remote sensing of lower tropospheric thermodynamic profiles and its indispensable role for the understanding and the simulation of water and energy cycles: REMOTE SENSING OF THERMODYNAMIC PROFILES

A review of remote sensing technology for lower tropospheric thermodynamic (TD) profiling is presented with focus on high accuracy and high temporal-vertical resolution. The contributions of these instruments to the understanding of the Earth system are assessed with respect to radiative transfer, land surface-atmosphere feedback, convection initiation, and data assimilation. We demonstrate that for progress in weather and climate research, TD profilers are essential. These observational systems must resolve gradients of humidity and temperature in the stable or unstable atmospheric surface layer close to the ground, in the mixed layer, in the interfacial layer—usually characterized by an inversion—and the lower troposphere. A thorough analysis of the current observing systems is performed revealing significant gaps that must be addressed to fulfill existing needs. We analyze whether current and future passive and active remote sensing systems can close these gaps. A methodological analysis and demonstration of measurement capabilities with respect to bias and precision is executed both for passive and active remote sensing including passive infrared and microwave spectroscopy, the global navigation satellite system, as well as water vapor and temperature Raman lidar and water vapor differential absorption lidar. Whereas passive remote sensing systems are already mature with respect to operational applications, active remote sensing systems require further engineering to become operational in networks. However, active remote sensing systems provide a smaller bias as well as higher temporal and vertical resolutions. For a suitable mesoscale network design, TD profiler system developments should be intensified and dedicated observing system simulation experiments should be performed.

58 GEOSCIENCES↗

Simulation of Photon energy Spectra Using MISC, SOURCES, MCNP and GADRAS

The detector response functions included in the Gamma Detector Response and Analysis Software (GADRAS) are a valuable resource for simulating radioactive source emission spectra. Application of these response functions to the results of three-dimensional transport calculations is a useful modeling capability. Using a 26.2 kg shell of depleted uranium (DU) as a simple test problem, this work illustrates a method for manipulating current tally results from MCNP into the GAM file format necessary for a practical link to GADRAS detector response functions. MISC (MCNP Intrinsic Source Constructor) and SOURCES 4C were used to develop photon and neutron source terms for subsequent MCNP transport, and the resultant spectrum is shown to be in good agreement with that from GADRAS. A 1 kg DU sphere was also modeled with the method described here and showed similarly encouraging results.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

History v. Simulation: An Analysis of the Drivers of Alternative Energy Vehicle Sales

Simulations of the US light duty vehicle stock help policy makers, investors, and auto manufacturers make informed decisions to influence the future of the stock and its associated green house gas emissions. Such simulations require an underlying framework that captures the key elements of consumer purchasing decisions, which can be uncertain. This uncertainty in a simulation’s logic is usually convolved with uncertainty in the underlying assumptions about the futures of energy prices and technology innovation and availability. By comparing simulated alternative energy vehicle (AEV) sales to historical sales data, one can assess the simulation’s ability to capture the dynamics of consumer choice, independent of many of those underlying uncertainties, thereby determining the factors that most strongly impact sales. The market for diesel vehicles, hybrid electric vehicles, and to a lesser extent plug-in hybrid electric vehicles and all-electric vehicles, has now matured sufficiently to make such a study possible. In this work, we measure the results of the Sandia ParaChoice model under a variety of input assumptions against historical sales data. Here, we observe that (1) the underlying simulation logic is sound, capturing key drivers of consumer choice, (2) AEV model availability has a significant impact on sales, and (3) AEV consumers are very likely aware of purchasing incentives and factoring those incentives into their purchasing decisions.

33 ADVANCED PROPULSION SYSTEMS↗

Improved Force-Field Parameters for QM/MM Simulations of the Energies of Adsorption for Molecules in Zeolites and a Free Rotor Correction to the Rigid Rotor Harmonic Oscillator Model for Adsorption Enthalpies

Quantum mechanics/molecular mechanics (QM/MM) simulations provide an efficient avenue for studying reactions catalyzed in zeolite systems; however, the accuracy of such calculations is highly dependent on the zeolite MM parameters used. Previously reported parameters (P1), which were chosen to minimize the root mean square (RMS) deviations of adsorption energies compared with full QM ωB97X-D/6-31+G** adsorption energies, are shown to overestimate binding energies compared with experimental values, particularly for larger substrates. To address this issue, a new parameter set (P2) is derived by rescaling the previously reported characteristic energies of the Lennard-Jones potential in P1. The accuracy of the thermal correction for adsorption enthalpies determined by the rigid rotor-harmonic oscillator approximation (RRHO) is examined and shown to be improved by treating low-lying vibrational modes as free translational and rotational modes via a quasi-RRHO model. Here, with P2 and quasi-RRHO, adsorption energies calculated with QM/MM agree with experimental values with an RMS error of 1.8 kcal/mol for both nonpolar and polar molecules adsorbed in MFI, H-MFI, and H-BEA. By contrast, the RMS error for the same test sets obtained using parameter set P1 is 8.3 kcal/mol. Glucose-fructose isomerization catalyzed by Sn-BEA is taken as an example to demonstrate that improved values for apparent activation energies can be obtained using the methodology reported here. With parameter set P2, the apparent activation energy calculated with QM/MM reproduces the experimental value to within 1 kcal/mol. By contrast, using parameter set P1, the error is -12.9 kcal/mol. (Graph Presented).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Avista CEF2 Shared Energy Economy: Modeling and Simulation

This research project supported Avista’s Shared Energy Economy (SEE) Project in Spokane’s University District (UDistrict), as funded by the WA Department of Commerce Clean Energy Fund (CEF) Phase 2. The SEE project comprises a microgrid with two campus buildings, two solar photovoltaic generators, and two batteries. The microgrid can operate grid-connected or off-grid. This research project included modeling the buildings and other microgrid components, simulating a transactive energy system, and supporting Avista’s testing of different use cases for the WA Department of Commerce. The main research finding is that buildings can be modeled successfully in a data-driven approach.

14 SOLAR ENERGY↗

Using radar observations to evaluate 3-D radar echo structure simulated by the Energy Exascale Earth System Model (E3SM) version 1

Abstract. The Energy Exascale Earth System Model (E3SM) developed by the Department of Energy has a goal of addressing challenges in understanding the global water cycle. Success depends on correct simulation of cloud and precipitation elements. However, lack of appropriate evaluation metrics has hindered the accurate representation of these elements in general circulation models. We derive metrics from the three-dimensional data of the ground-based Next-Generation Radar (NEXRAD) network over the US to evaluate both horizontal and vertical structures of precipitation elements. We coarsened the resolution of the radar observations to be consistent with the model resolution and improved the coupling of the Cloud Feedback Model Intercomparison Project Observation Simulator Package (COSP) and E3SM Atmospheric Model Version 1 (EAMv1) to obtain the best possible model output for comparison with the observations. Three warm seasons (2014–2016) of EAMv1 simulations of 3-D radar reflectivity features at an hourly scale are evaluated. A general agreement in domain-mean radar reflectivity intensity is found between EAMv1 and NEXRAD below 4 km altitude; however, the model underestimates reflectivity over the central US, which suggests that the model does not capture the mesoscale convective systems that produce much of the precipitation in that region. The shape of the model-estimated histogram of subgrid-scale reflectivity is improved by correcting the microphysical assumptions in COSP. Different from previous studies that evaluated modeled cloud top height, we find the model severely underestimates radar reflectivity at upper levels – the simulated echo top height is about 5 km lower than in observations – and this result is not changed by tuning any single physics parameter. For more accurate model evaluation, a higher-order consistency between the COSP and the host model is warranted in future studies.

58 GEOSCIENCES↗

An expanded system simulation model for solar energy storage (technical report), volume 1

The simulation model for wind energy storage (SIMWEST) program now includes wind and/or photovoltaic systems utilizing any combination of five types of storage (pumped hydro, battery, thermal, flywheel and pneumatic) and is available for the UNIVAC 1100 series and the CDC 6000 series computers. The level of detail is consistent with a role of evaluating the economic feasibility as well as the general performance of wind and/or photovoltaic energy systems. The software package consists of two basic programs and a library of system, environmental, and load components. The first program is a precompiler which generates computer models (in FORTRAN) of complex wind and/or photovoltaic source/storage/application systems, from user specifications using the respective library components. The second program provides the techno-economic system analysis with the respective I/0, the integration of system dynamics, and the iteration for conveyance of variables.

Warren, A. W.↗

Maps of CMB lensing deflection from N-body simulations in Coupled Dark Energy Cosmologies

We produce lensing potential and deflection-angle maps in order to simulate the weak gravitational lensing of the Cosmic Microwave Background (CMB) via ray-tracing through the COupled Dark Energy Cosmological Simulations (CoDECS), the largest suite of N-body simulations to date for interacting Dark Energy cosmologies. The constructed maps faithfully reflect the N-body cosmic structures on a range of scales going from the arcminute to the degree scale, limited only by the resolution and extension of the simulations. We investigate the variation of the lensing pattern due to the underlying Dark Energy (DE) dynamics, characterised by different background and perturbation behaviours as a consequence of the interaction between the DE field and Cold Dark Matter (CDM). In particular, we study in detail the results from three cosmological models differing in the background and perturbations evolution at the epoch in which the lensing cross section is most effective, corresponding to a redshift of ∼ 1, with the purpose to isolate their imprints in the lensing observables, regardless of the compatibility of these models with present constraints. The scenarios investigated here include a reference ΛCDM cosmology, a standard coupled DE (cDE) scenario, and a ''bouncing'' cDE scenario. For the standard cDE scenario, we find that typical differences in the lensing potential result from two effects: the enhanced growth of linear CDM density fluctuations with respect to the ΛCDM case, and the modified nonlinear dynamics of collapsed structures induced by the DE-CDM interaction. As a consequence, CMB lensing highlights the DE impact in the cosmological expansion, even in the degenerate case where the amplitude of the linear matter density perturbations, parametrised through σ{sub 8}, is the same in both the standard cDE and ΛCDM cosmologies. For the ''bouncing'' scenario, we find that the two opposite behaviours of the lens density contrast and of the matter abundance lead to a counter-intuitive effect, making the power of the lensing signal in this model lower by 10% than in the ΛCDM scenario. Moreover, we compare the behaviour of CDM and baryons in CoDECS separately, in order to isolate effects coming from the coupling with the DE component. We find that, in the bouncing scenario, baryons show an opposite trend with respect to CDM, due to the coupling of the latter with the DE component. These results confirm the relevance of CMB lensing as a probe for DE at the early stages of cosmic acceleration, and demonstrate the reliability of N-body based large scale CMB lensing simulations in the context of DE studies.

79 ASTRONOMY AND ASTROPHYSICS↗

Model and particle-in-cell simulation of ion energy distribution in collisionless sheath

In this paper, we propose a self-consistent theoretical model, which is described by the ion energy distributions (IEDs) in collisionless sheaths, and the analytical results for different combined dc/radio frequency (rf) capacitive coupled plasma discharge cases, including sheath voltage errors analysis, are compared with the results of numerical simulations using a one-dimensional plane-parallel particle-in-cell (PIC) simulation. The IEDs in collisionless sheaths are performed on combination of dc/rf voltage sources electrodes discharge using argon as the process gas. The incident ions on the grounded electrode are separated, according to their different radio frequencies, and dc voltages on a separated electrode, the IEDs, and widths of energy in sheath and the plasma sheath thickness are discussed. The IEDs, the IED widths, and sheath voltages by the theoretical model are investigated and show good agreement with PIC simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Celeritas: GPU-accelerated particle transport for detector simulation in High Energy Physics experiments

Within the next decade, experimental High Energy Physics (HEP) will enter a new era of scientific discovery through a set of targeted programs recommended by the Particle Physics Project Prioritization Panel (P5), including the upcoming High Luminosity Large Hadron Collider (LHC) HL-LHC upgrade and the Deep Underground Neutrino Experiment (DUNE). These efforts in the Energy and Intensity Frontiers will require an unprecedented amount of computational capacity on many fronts including Monte Carlo (MC) detector simulation. In order to alleviate this impending computational bottleneck, the Celeritas MC particle transport code is designed to leverage the new generation of heterogeneous computer architectures, including the exascale computing power of U.S. Department of Energy (DOE) Leadership Computing Facilities (LCFs), to model targeted HEP detector problems at the full fidelity of Geant4. This paper presents the planned roadmap for Celeritas, including its proposed code architecture, physics capabilities, and strategies for integrating it with existing and future experimental HEP computing workflows.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Structured building model reduction toward parallel simulation

Building energy model reduction exchanges accuracy for improved simulation speed by reducing the number of dynamical equations. Parallel computing aims to improve simulation times without loss of accuracy but is poorly utilized by contemporary simulators and is inherently limited by inter-processor communication. This paper bridges these disparate techniques to implement efficient parallel building thermal simulation. We begin with a survey of three structured reduction approaches that compares their performance to a leading unstructured method. We then use structured model reduction to find thermal clusters in the building energy model and allocate processing resources. Experimental results demonstrate faster simulation and low error without any interprocessor communication.

97 MATHEMATICS AND COMPUTING↗

Combined Force-Frequency Sampling for Simulation of Systems Having Rugged Free Energy Landscapes.

An adaptive, machine learning-based sampling method is presented for simulation of systems having rugged, multidimensional free energy landscapes. The method's main strength resides in its ability to learn both from the frequency of visits to distinct states and the generalized force estimates that arise in a system as it evolves in phase space. This is accomplished by introducing a self-integrating artificial neural network, which generates an estimate of the free energy directly from its derivatives. The usefulness of the proposed combined approach is examined in the context of two concrete examples, namely, an alanine dipeptide molecule in water and a polymer diffusing through a narrow pore. This new method is found to be robust, faster, and more accurate than approaches that rely only on frequency-based or generalized force-based estimations. After combining the proposed approach with overfill protection and support for sparse data storage and training, the method is shown to be more effective than comparable, previously available techniques and capable of scaling efficiently to larger numbers of collective variables.

Sevgen, Emre↗

EXPLORING THE STRUCTURE OF GLASS-FORMING LIQUIDS USING HIGH ENERGY X-RAY DIFFRACTION, CONTAINERLESS METHODOLOGY AND STATE-OF-THE-ART MOLECULAR DYNAMICS SIMULATION

High energy X-ray diffraction can be combined with containerless techniques to provide information on the atomic arrangements in glass-forming liquids in stable and metastable regimes. The high incident energies provide bulk diffraction data to high values of scattering vector which enables significantly more robust analysis of the local and medium-range order that influences important physical properties such as viscosity and crystal nucleation. These combined techniques have been applied to a range of oxide liquids. In this contribution we illustrate addition of further dimensions to phase space by controlling the partial pressure of oxygen that permits the study liquids containing iron. The advantages of rapid data acquisition are also demonstrated in a study of tellurite glass-forming systems where a transition from ergodic to non-ergodic regimes in the deeply supercooled liquid is shown. Finally we demonstrate how descriptions of the liquid structure can be developed by combining HEXRD with molecular dynamics simulations.

containerless techniques↗

Reasoning about energy in qualitative simulation

While possible behaviors of a mechanism that are consistent with an incomplete state of knowledge can be predicted through qualitative modeling and simulation, spurious behaviors corresponding to no solution of any ordinary differential equation consistent with the model may be generated. The present method for energy-related reasoning eliminates an important source of spurious behaviors, as demonstrated by its application to a nonlinear, proportional-integral controlled. It is shown that such qualitative properties of such a system as stability and zero-offset control are captured by the simulation.

Fouche, Pierre↗