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At least 595 records · Page 33

A meshless stochastic method for Poisson–Nernst–Planck equations

A plethora of biological, physical, and chemical phenomena involve transport of charged particles (ions). Its continuum-scale description relies on the Poisson–Nernst–Planck (PNP) system, which encapsulates the conservation of mass and charge. The numerical solution of these coupled partial differential equations is challenging and suffers from both the curse of dimensionality and difficulty in efficiently parallelizing. We present a novel particle-based framework to solve the full PNP system by simulating a drift–diffusion process with time- and space-varying drift. We leverage Green’s functions, kernel-independent fast multipole methods, and kernel density estimation to solve the PNP system in a meshless manner, capable of handling discontinuous initial states. The method is embarrassingly parallel, and the computational cost scales linearly with the number of particles and dimension. We use a series of numerical experiments to demonstrate both the method’s convergence with respect to the number of particles and computational cost vis-à-vis a traditional partial differential equation solver.

Chemistry↗

Tandem particle-slurry batch reactors for solar water splitting (Final Scientific/Technical Report)

Economically, particle slurry reactors are projected to be one of the most promising technologies for solar photoelectrochemical hydrogen production, according to a 2009 techno-economic analysis commissioned by the US DOE and performed by Directed Technologies, Inc. The Fuel Cell Technologies Office’s Multi-Year Research, Development and Demonstration (MYRD&D) goals and targets are to reduce the cost of H 2 produced from renewable sources at the plant gate (i.e. not including delivery, dispensing, or storage) to < $2.00/gge, equivalent to ~$2.00/kg H 2 . Research results from our techno-economic modeling research suggest that this target could be met using particle slurry reactors assuming STH efficiencies in the range of 5 – 10%, materials lifetimes of < 1 year, and nanoparticles that cost up to 20 times more than projected costs of TiO 2 -coated Fe 2 O 3 nanoparticles. Although most large worldwide research efforts directed at solar photoelectrochemical hydrogen production focus on wafer-based designs, the projected lower cost for a particle slurry reactor at these disparate projected STH efficiencies clearly suggests that particle slurry reactors could be a scalable and deployable technology, assuming several challenges are overcome. These major technological challenges include the demonstration of a vertically-stacked-vessel architecture that is capable of operating sustainably while mostly relying on diffusion and natural convection to mix the redox shuttles between the vessels, and the demonstration that photocatalyst particles can operate at an overall 1% STH efficiency or larger when incorporated into this two-vessel design. Our research adds to the understanding of photocatalytic reactors for solar water splitting through numerical modeling results and experimental results. Numerical models were developed to simulate relevant device physics including particle and reactor dimensions which affect optical, transport, and rheological properties, electrocatalytic and photovoltaic properties of particles at various temperatures, and properties of redox shuttles and separators. Moreover, theoretical maximum solar-to-hydrogen efficiencies for ensembles of particles like in photocatalyst reactors were modeled and simulated and shown to equal or exceed those of photoelectrochemical designs under most scenarios. These results help determine constraints on the reactor that will enable more optimal designs for future prototypes. In parallel, experiments were performed to identify the most effective redox shuttles and to empirically validate the numerical models and simulations. Toward the latter, state-of-the-art light-absorbing particles and electrocatalysts were synthesized and characterized physically and photoelectrochemically for water electrolysis and redox chemistry with redox shuttles in the form factor of mesoporous electrodes and free-floating particles. The most promising materials candidates were used in a suspension reactor to evaluate performance toward photocatalytic H 2 production and results from the two measurements were compared. Predominantly, state-of-the-art cocatalyst-modified Rh-doped SrTiO 3 and BiVO 4 particles were further characterized to assess for their ability to perform visible-light-driven H 2 and O 2 evolution, respectively, and results were similar to those reported for the state-of-the-art in the peer-reviewed literature. Outcomes from this work inform the public of the effectiveness and promise of solar photocatalytic water splitting for clean and renewable hydrogen production. This work may also help increase research interest and funding for photocatalysis projects, which will accelerate development of a technology that will benefit the public by generating fuel while emitting few greenhouse gases and pollutants.

08 HYDROGEN↗

Alquimia v1.0: a generic interface to biogeochemical codes – a tool for interoperable development, prototyping and benchmarking for multiphysics simulators

Alquimia v1.0 is a generic interface to geochemical solvers that facilitates development of multiphysics simulators by enabling code coupling, prototyping and benchmarking. The interface enforces the function arguments and their types for setting up, solving, serving up output data and carrying out other common auxiliary tasks while providing a set of structures for data transfer between the multiphysics code driving the simulation and the geochemical solver. Alquimia relies on a single-cell approach that permits operator splitting coupling and parallel computation. We describe the implementation in Alquimia of two widely used open-source codes that perform geochemical calculations: PFLOTRAN and CrunchFlow. We then exemplify its use for the implementation and simulation of reactive transport in porous media by two open-source flow and transport simulators: Amanzi and ParFlow. We also demonstrate its use for the simulation of coupled processes in novel multiphysics applications including the effect of multiphase flow on reaction rates at the pore scale with OpenFOAM, the role of complex biogeochemical processes in land surface models such as the E3SM Land Model (ELM) and the impact of surface–subsurface hydrological interactions on hydrogeochemical export from watersheds with the Advanced Terrestrial Simulator (ATS). These applications make it apparent that the availability of a well-defined yet flexible interface has the potential to improve the software development workflow, freeing up resources to focus on advances in process models and mechanistic understanding of coupled problems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Parameter Optimization Toolbox for NS-3 network optimization, NS-3 Parameter Optimization Framework [SWR-18-60]

This simulation-based parameter optimization framework is proposed to tune parameters of different types of communication networks using ns-3 to achieve the optimal network performance. It consists of three main components: an ns-3 packet reporting module; a sampler running simulations with all possible parameter sets for the input parameter variables by using a parallel executor at each generation; and a hybrid optimization algorithm for tuning configurable parameters of hybrid designs and application parameter variables. The proposed hybrid metaheuristic optimization algorithm combines an evolutionary algorithm with a gradient descent function to quickly achieve an approximate globally optimum solution. This software is designed to be used in a multi-core processing Linux environment and run over a long duration of time. The execution time varies depending mainly upon the nature of the ns-3 configuration being simulated. This software includes a custom ns-3 QoS measurement application which must be included with the ns-3 source code during installation of the software.

Hasandka, Adarsh↗

Simulations of plasma current induced by toroidal field ramping down on tokamaks

In tokamak experiments, the BT ramping down can drive off-axis and parallel inductive current. This approach leads to a decrease in q95 and an increase in normalized beta, βN. The off-axis inductive current also broadens the current profile. Typically, the 1.5D transport code is used to simulate the time evolution of the plasma current profile, which is based on the flux-surface-averaged Faraday’s law. The ONETWO code is one of those transport codes. However, this code cannot simulate the situation of the evolving toroidal field BT. This article proposes a new time-dependent model to take into account the BT ramping down situation. A modified formula of flux-surface-averaged Faraday’s law was derived to consider the effect of the BT ramping rate on the current evolution, and it was implemented in the ONETWO code. Then, the modified ONETWO code was used to simulate the BT ramping down experiment on DIII-D. The simulation result of the plasma current evolution with BT ramping down shows a broader current profile with smaller ohmic current induced by the poloidal field, compared to that without BT ramping down.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Reconnection from a turbulence perspective

The spectral properties associated with laminar, anti-parallel reconnection are examined using a 2.5D kinetic particle in cell simulation. Both the reconnection rate and the energy spectrum exhibit three distinct phases: an initiation phase where the reconnection rate grows, a quasi-steady phase, and a declining phase where both the reconnection rate and the energy spectrum decrease. During the steady phase, the energy spectrum exhibits approximately a double power law behavior, with a slope near −5/3 at wave numbers smaller than the inverse ion inertial length and a slope steeper than −8/3 for larger wave numbers up to the inverse electron inertial length. This behavior is consistent with a Kolmogorov energy cascade and implies that laminar reconnection may fundamentally be an energy cascade process. Consistent with this idea is the fact that the reconnection rate exhibits a rough correlation with the energy spectrum at wave numbers near the inverse ion inertial length. The 2D spectrum is strongly anisotropic with most energy associated with the wave vector direction normal to the current sheet. Reconnection acts to isotropize the energy spectrum, reducing the Shebalin angle from an initial value of 70° to about 48° (nearly isotropic) by the end of the simulation. The distribution of energy over length scales is further analyzed by dividing the domain into spatial subregions and employing structure functions.

Adhikari, S. (ORCID:0000000321607066)↗

Verification and validation of linear gyrokinetic and kinetic-MHD simulations for internal kink instability in DIII-D tokamak

Here, verification and linear validation of the internal kink instability in tokamak have been performed for both gyrokinetic (GTC) and kinetic-MHD codes (GAM-solver, M3D-C1-K, NOVA, XTOR-K). Using realistic magnetic geometry and plasma profiles from the same equilibrium reconstruction of the DIII-D shot #141216, these codes exhibit excellent agreement for the growth rate and mode structure of the internal kink mode when all kinetic effects are suppressed. The simulated radial mode structures, obtained from linear simulations, are in reasonable agreement with the normalised electron cyclotron emission measurement after adjusting, within the experimental uncertainty, the safety factor q = 1 flux-surface location in the equilibrium reconstruction. Compressible magnetic perturbations strongly destabilize the kink, while poloidal variations of the equilibrium current density reduce the growth rate of the kink. Furthermore, kinetic effects of thermal ions are found to decrease the kink growth rate in kinetic-MHD simulations, but increase the kink growth rate in gyrokinetic simulations, due to the additional drive of the ion temperature gradient and parallel electric field. Kinetic thermal electrons are found to have negligible effects on the internal kink instability.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Design of a Multi-Chemistry Battery Pack System for Behind-the-Meter Storage Applications

Battery management systems (BMS) are essential for a battery pack's safe operation and longevity. This paper presents an active balancing method-based BMS for different cell chemistry structures to be used in behind-the-meter storage (BTMS) applications. The proposed system utilizes modular isolated dual active bridge (DAB) DC/DC converters to actively balance the battery pack through a low voltage (LV) bus. A supervisory controller monitors all the cell voltage, current, and state of charge (SOC) values. Based on the estimation of the SOCs, reference currents for the DAB converters are generated by the supervisory controller. Detailed modeling and the control approach of the modular DAB converters are presented in the paper. Moreover, the control strategy of the supervisory control is also analyzed. The proposed method and structure can be extended to any combination of the number of cells to design the battery pack. Simulation results are provided for a system consisting of three cells in parallel to form a cell block and three cell blocks in series to form the battery module. Experimental results are provided for three modular DAB converters operating with a LiFeMnPO4 prismatic cell with 3.2V, 20Ah rated values.

battery management systems↗

Design of High-Power Polyphase PCB Coil Systems for Wireless Power Transfer

Printed circuit board (PCB) coils have been proposed prior for implementation as inductive wireless charging coils to minimize size and cost. Utilization of PCBs can allow for a reduced cost, improved manufacturability, and a wide range of geometric customization options. To circumvent material limitations on insulation and thermal performance, parallel paths can be implemented to divide the current per path accordingly. Within this paper, an unconventional high-power PCB coil is designed employing all possible techniques for wiring with axial and radial parallel paths with equivalent transposition to minimize circulating currents. Design studies are simulated in 3D finite element analysis (FEA) to evaluate imbalance between phases with and without transposition. Two experimental prototype coils were fabricated with measurements for self-inductance and mutual inductance between phases. These measurements were validated to be sufficiently consistent with FEA results. Additionally, a method is proposed for a two-step optimization of coupling coefficient and coil losses.

Lewis, Donovin D.↗

High-dimensional discrete Fourier transform gates with a quantum frequency processor

The discrete Fourier transform (DFT) is of fundamental interest in photonic quantum information, yet the ability to scale it to high dimensions depends heavily on the physical encoding, with practical recipes lacking in emerging platforms such as frequency bins. In this article, we show that d -point frequency-bin DFTs can be realized with a fixed three-component quantum frequency processor (QFP), simply by adding to the electro-optic modulation signals one radio-frequency harmonic per each incremental increase in d . We verify gate fidelity F W > 0.9997 and success probability P W > 0.965 up to d = 10 in numerical simulations, and experimentally implement the solution for d = 3, utilizing measurements with parallel DFTs to quantify entanglement and perform tomography of multiple two-photon frequency-bin states. Our results furnish new opportunities for high-dimensional frequency-bin protocols in quantum communications and networking.

97 MATHEMATICS AND COMPUTING↗

SIERRA/Aero User Manual - Version 4.56

SIERRA/Aero is a compressible fluid dynamics program intended to solve a wide variety compressible fluid flows including transonic and hypersonic problems. This document describes the commands for assembling a fluid model for analysis with this module, henceforth referred to simply as Aero for brevity. Aero is an application developed using the SIERRA Toolkit (STK). The intent of STK is to provide a set of tools for handling common tasks that programmers encounter when developing a code for numerical simulation. For example, components of STK provide field allocation and management, and parallel input/output of field and mesh data. These services also allow the development of coupled mechanics analysis software for a massively parallel computing environment.

42 ENGINEERING↗

SIERRA/Aero Theory Manual - Version 4.56

SIERRA/Aero is a compressible fluid dynamics program intended to solve a wide variety compressible fluid flows including transonic and hypersonic problems. This document describes the commands for assembling a fluid model for analysis with this module, henceforth referred to simply as Aero for brevity. Aero is an application developed using the SIERRA Toolkit (STK). The intent of STK is to provide a set of tools for handling common tasks that programmers encounter when developing a code for numerical simulation. For example, components of STK provide field allocation and management, and parallel input/output of field and mesh data. These services also allow the development of coupled mechanics analysis software for a massively parallel computing environment.

42 ENGINEERING↗

SIERRA/Aero Theory Manual - Version 4.58

SIERRA/Aero is a compressible fluid dynamics program intended to solve a wide variety compressible fluid flows including transonic and hypersonic problems. This document describes the commands for assembling a fluid model for analysis with this module, henceforth referred to simply as Aero for brevity. Aero is an application developed using the SIERRA Toolkit (STK). The intent of STK is to provide a set of tools for handling common tasks that programmers encounter when developing a code for numerical simulation. For example, components of STK provide field allocation and management, and parallel input/output of field and mesh data. These services also allow the development of coupled mechanics analysis software for a massively parallel computing environment.

42 ENGINEERING↗

SIERRA/Aero User Manual - Version 4.58

SIERRA/Aero is a compressible fluid dynamics program intended to solve a wide variety compressible fluid flows including transonic and hypersonic problems. This document describes the commands for assembling a fluid model for analysis with this module, henceforth referred to simply as Aero for brevity. Aero is an application developed using the SIERRA Toolkit (STK). The intent of STK is to provide a set of tools for handling common tasks that programmers encounter when developing a code for numerical simulation. For example, components of STK provide field allocation and management, and parallel input/output of field and mesh data. These services also allow the development of coupled mechanics analysis software for a massively parallel computing environment.

42 ENGINEERING↗

SIERRA/Aero User Manual (V.5.0)

SIERRA/Aero is a compressible fluid dynamics program intended to solve a wide variety compressible fluid flows including transonic and hypersonic problems. This document describes the commands for assembling a fluid model for analysis with this module, henceforth referred to simply as Aero for brevity. Aero is an application developed using the SIERRA Toolkit (STK). The intent of STK is to provide a set of tools for handling common tasks that programmers encounter when developing a code for numerical simulation. For example, components of STK provide field allocation and management, and parallel input/output of field and mesh data. These services also allow the development of coupled mechanics analysis software for a massively parallel computing environment.

97 MATHEMATICS AND COMPUTING↗

SIERRA/Aero Theory Manual (V.5.0)

SIERRA/Aero is a compressible fluid dynamics program intended to solve a wide variety compressible fluid flows including transonic and hypersonic problems. This document describes the commands for assembling a fluid model for analysis with this module, henceforth referred to simply as Aero for brevity. Aero is an application developed using the SIERRA Toolkit (STK). The intent of STK is to provide a set of tools for handling common tasks that programmers encounter when developing a code for numerical simulation. For example, components of STK provide field allocation and management, and parallel input/output of field and mesh data. These services also allow the development of coupled mechanics analysis software for a massively parallel computing environment.

97 MATHEMATICS AND COMPUTING↗

SIERRA/Aero Theory Manual (V.5.2)

SIERRA/Aero is a compressible fluid dynamics program intended to solve a wide variety compressible fluid flows including transonic and hypersonic problems. This document describes the commands for assembling a fluid model for analysis with this module, henceforth referred to simply as Aero for brevity. Aero is an application developed using the SIERRA Toolkit (STK). The intent of STK is to provide a set of tools for handling common tasks that programmers encounter when developing a code for numerical simulation. For example, components of STK provide field allocation and management, and parallel input/output of field and mesh data. These services also allow the development of coupled mechanics analysis software for a massively parallel computing environment.

97 MATHEMATICS AND COMPUTING↗

SIERRA/Aero User Manual (V.5.2)

SIERRA/Aero is a compressible fluid dynamics program intended to solve a wide variety compressible fluid flows including transonic and hypersonic problems. This document describes the commands for assembling a fluid model for analysis with this module, henceforth referred to simply as Aero for brevity. Aero is an application developed using the SIERRA Toolkit (STK). The intent of STK is to provide a set of tools for handling common tasks that programmers encounter when developing a code for numerical simulation. For example, components of STK provide field allocation and management, and parallel input/output of field and mesh data. These services also allow the development of coupled mechanics analysis software for a massively parallel computing environment.

42 ENGINEERING↗