VOLUME OF FLIUDS INTERFACE RECONSTRUCTION WITH CURVATURE AND CORNER DEFINITIONS
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Mathematics and Computing↗
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Excess electrons at anatase TiO 2 surfaces and interfaces: insights from first principles simulations
TiO 2 is an important technological material with widespread applications in photocatalysis, photovoltaics and self-cleaning surfaces. Excess electrons from intrinsic defects, dopants and photoexcitation play a key role in the properties of TiO 2 that are relevant to its energy-related applications. The picture of excess and photoexcited electrons in TiO 2 is based on the polaron model, where the electron forms a localized state that is stabilized by an accompanying lattice distortion. Here, we focus on excess and photoexcited electrons in anatase, the TiO 2 polymorph most relevant to photocatalysis and solar energy conversion. For anatase, evidence of both small and large electron polarons has been reported in the literature. In addition, several studies have revealed a remarkable dependence of the photocatalytic activity of anatase on the crystal surface. After an overview of experimental studies, we briefly discuss recent progress in the theoretical description of polaronic states in TiO 2 , and finally present a more detailed account of our computational studies on the trapping and dynamics of excess electrons near the most common anatase surfaces and aqueous interfaces. The results of these studies provide a bridge between surface science experiments under vacuum conditions and observations of crystal-face-dependent photocatalysis on anatase, and support the idea that optimization of the ratio between different anatase facets can help enhance the photocatalytic activity of this material.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Unconventional quantum oscillations and evidence of nonparabolic electronic states in quasi-two-dimensional electron system at complex oxide interfaces
The simultaneous occurrence of electric-field controlled superconductivity and spin-orbit interaction makes two-dimensional electron systems (2DES) constructed from perovskite transition metal oxides promising candidates for the next generation of spintronics and quantum computing. It is, however, essential to understand the electronic bands thoroughly and verify the predicted electronic states experimentally in these 2DES to advance technological applications. Here, we present insights into the electronic states of the 2DES at oxide interfaces through comprehensive investigations of Shubnikov–de Haas oscillations in three different systems: EuO/KTaO 3 , LaAlO 3 /SrTiO 3 , and amorphous-LaAlO 3 /KTaO 3 . To accurately resolve these oscillations, we conducted transport measurements in high magnetic fields up to 60 T and low temperatures down to 100 mK. For 2D confined electrons at these interfaces, we observed a progressive increase of oscillations frequency and cyclotron mass with the magnetic field. We interpret these universal and intriguing findings by considering the existence of nontrivial electronic bands, for which the 𝐸−𝑘 dispersion incorporates both linear and parabolic relations. In addition to providing experimental evidence for nonparabolic electronic states in KTaO 3 and SrTiO 3 2DES, the unconventional oscillations presented in this study establish a paradigm for quantum oscillations in 2DES based on perovskite transition metal oxides, where the oscillation frequencies in 1/𝐵 exhibit quadratic dependence on the magnetic field.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
A sharp interface Lagrangian-Eulerian method for flexible-body fluid-structure interaction
This paper introduces a sharp-interface approach to simulating fluid-structure interaction (FSI) involving flexible bodies described by general nonlinear material models and across a broad range of mass density ratios. This new flexible-body immersed Lagrangian-Eulerian (ILE) scheme extends our prior work on integrating partitioned and immersed approaches to rigid-body FSI. Our numerical approach incorporates the geometrical and domain solution flexibility of the immersed boundary (IB) method with an accuracy comparable to body-fitted approaches that sharply resolve flows and stresses up to the fluid-structure interface. Unlike many IB methods, our ILE formulation uses distinct momentum equations for the fluid and solid subregions with a Dirichlet-Neumann coupling strategy that connects fluid and solid subproblems through simple interface conditions. As in earlier work, we use approximate Lagrange multiplier forces to treat the kinematic interface conditions along the fluid-structure interface. This penalty approach simplifies the linear solvers needed by our formulation by introducing two representations of the fluid-structure interface, one that moves with the fluid and another that moves with the structure, that are connected by stiff springs. This approach also enables the use of multi-rate time stepping, which allows us to use different time step sizes for the fluid and structure subproblems. Our fluid solver relies on an immersed interface method (IIM) for discrete surfaces to impose stress jump conditions along complex interfaces while enabling the use of fast structured-grid solvers for the incompressible Navier-Stokes equations. The dynamics of the volumetric structural mesh are determined using a standard finite element approach to large-deformation nonlinear elasticity via a nearly incompressible solid mechanics formulation. This formulation also readily accommodates compressible structures with a constant total volume, and it can handle fully compressible solid structures for cases in which at least part of the solid boundary does not contact the incompressible fluid. Selected grid convergence studies demonstrate second-order convergence in volume conservation and in the pointwise discrepancies between corresponding positions of the two interface representations as well as between first and second-order convergence in the structural displacements. The time stepping scheme is also demonstrated to yield second-order convergence. To assess and validate the robustness and accuracy of the new algorithm, comparisons are made with computational and experimental FSI benchmarks. Test cases include both smooth and sharp geometries in various flow conditions. Furthermore, we also demonstrate the capabilities of this methodology by applying it to model the transport and capture of a geometrically realistic, deformable blood clot in an inferior vena cava filter.
97 MATHEMATICS AND COMPUTING↗
Monte Carlo/CFD Coupling for Accurate Modeling of the Delayed Neutron Precursors and Compressibility Effects in Molten Salt Reactors
Multiphysics reactor analysis has become one of the leading activities of most nuclear engineering research groups. Coupled neutronics and thermal/hydraulics (T/H) simulations have traditionally been performed by adopting deterministic transport tools and reactor system T/H codes. The main reason for avoiding higher fidelity numerical methods like continuous-energy Monte Carlo analysis has been the high computational cost of coupled, full-scale simulations. Nowadays, high fidelity multiphysics simulations represent a hot research topic, with several applications involving advanced nuclear systems. Liquid fuel Molten Salt Reactors (MSRs) feature peculiar physical phenomena that are not present in solid fuel reactors. Some of these phenomena are not correctly resolved by legacy reactor physics tools, and require specific treatments. This work focuses in particular on the analysis of the effect of the delayed neutron precursors drift and the impact of liquid fluid thermal expansion and compressibility in postulated criticality excursion transients in fast-spectrum MSRs. A new modeling tool based on a Monte Carlo approach for neutronics (Serpent code) coupled to a Computational Fluid Dynamic (CFD) analysis (OpenFOAM) was developed to obtain accurate modeling and simulation of these phenomena. The development of the Serpent Monte Carlo code [1] at VTT in the past few years has made this code particularly attractive for performing multiphysics studies. The availability of a flexible multiphysics interface, on-the-fly Doppler broadening and density-based collision rejection, and Delta-tracking, proved of paramount importance for the computationally efficient performance of coupled Monte Carlo/CFD calculations [2]. OpenFOAM is a C++ multiphysics toolkit featured by automatic matrix construction and solution capabilities for scalar and vector partial differential equations (PDEs), adopting several possible differencing and interpolation schemes, based on the Finite-Volume method. The ease of implementing the constitutive equations of different physical phenomena makes OpenFOAM particularly suitable for the modeling of complex coupled phenomena. In the past, several research activities proposed the adoption of both Serpent and OpenFOAM for the modeling and simulation of MSRs and the associated fuel cycles. In this work, these tools have been internally coupled for the steady-state and transient analysis of fast-spectrum systems, accounting for the effect of delayed neutron precursors transport and the salt thermal expansion and compressibility.
21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
Multi-scale computational analysis of unidirectional carbon fiber reinforced polymer composites under various loading conditions
In this study, a multi-scale computational analysis based on representative volume element (RVE) modeling and molecular dynamics (MD) simulations is developed to investigate the microscopic failure mechanisms of unidirectional (UD) carbon fiber reinforced polymer (CFRP) composites. The average properties of the 200-nm thickness interphase region between fiber and matrix are characterized through MD simulations and an analytical gradient model. The results demonstrate that the interphase region has higher Young’s modulus and strength, compared to the bulk matrix. This stiffened interphase region influences the composite response significantly. Specifically, the traditional two-phase model with zero-thickness interface fails to capture the stress-strain behavior compared to the experimental data. However, by adding the interphase region to a modified RVE model, the accuracy of simulation results will be improved significantly. Furthermore, a coupled experimental-computational micromechanics approach is adopted to calibrate and validate the cohesive parameters of the interface. By including the cohesive interface, our modified RVE model accurately captures the failure strength of the composites. Finally, different failure mechanisms for specimens are investigated using our multi-scale computational framework. In conclusion, the results show that the failure modes of UD CFRP composites are very complex and multiple failure mechanisms co-exist depending on the loading conditions, agreeing well with our experimental analyses.
36 MATERIALS SCIENCE↗
High-rate electroreduction of carbon monoxide to multi-carbon products
Carbon monoxide electrolysis has previously been reported to yield enhanced multi-carbon (C 2+ ) Faradaic efficiencies of up to ~55%, but only at low reaction rates. This is due to the low solubility of CO in aqueous electrolytes and operation in batch-type reactors. Here, we present a high-performance CO flow electrolyser with a well controlled electrode–electrolyte interface that can reach total current densities of up to 1 A cm –2 , together with improved C 2+ selectivities. Computational transport modelling and isotopic C 18 O reduction experiments suggest that the enhanced activity is due to a higher surface pH under CO reduction conditions, which facilitates the production of acetate. Here, at optimal operating conditions, we achieve a C 2+ Faradaic efficiency of ~91% with a C 2+ partial current density over 630 mA cm –2 . Further investigations show that maintaining an efficient triple-phase boundary at the electrode–electrolyte interface is the most critical challenge in achieving a stable CO/CO 2 electrolysis process at high rates.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
A comparison of methods for melting point calculation using molecular dynamics simulations
Accurate and efficient prediction of melting points for complex molecules is still a challenging task for molecular simulation, although many methods have been developed. Four melting point computational methods, including one free energy-based method (the pseudo-supercritical path (PSCP) method) and three direct methods (two interface-based methods and the voids method) were applied to argon and a widely studied ionic liquid 1-n-butyl-3-methylimidazolium chloride ([BMIM][Cl]). The performance of each method was compared systematically. All the methods under study reproduce the argon experimental melting point with reasonable accuracy. For [BMIM][Cl], the melting point was computed to be 320 K using a revised PSCP procedure, which agrees with the experimental value 337-339 K very well. However, large errors were observed in the computed results using the direct methods, suggesting that these methods are inappropriate for large molecules with sluggish dynamics. The strengths and weaknesses of each method are discussed. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3702587]
Zhang, Y↗
SU-E-T-29: A Web Application for GPU-Based Monte Carlo IMRT/VMAT QA with Delivered Dose Verification
Purpose: To enable an existing web application for GPU-based Monte Carlo (MC) 3D dosimetry quality assurance (QA) to compute “delivered dose” from linac logfile data. Methods: We added significant features to an IMRT/VMAT QA web application which is based on existing technologies (HTML5, Python, and Django). This tool interfaces with python, c-code libraries, and command line-based GPU applications to perform a MC-based IMRT/VMAT QA. The web app automates many complicated aspects of interfacing clinical DICOM and logfile data with cutting-edge GPU software to run a MC dose calculation. The resultant web app is powerful, easy to use, and is able to re-compute both plan dose (from DICOM data) and delivered dose (from logfile data). Both dynalog and trajectorylog file formats are supported. Users upload zipped DICOM RP, CT, and RD data and set the expected statistic uncertainty for the MC dose calculation. A 3D gamma index map, 3D dose distribution, gamma histogram, dosimetric statistics, and DVH curves are displayed to the user. Additional the user may upload the delivery logfile data from the linac to compute a 'delivered dose' calculation and corresponding gamma tests. A comprehensive PDF QA report summarizing the results can also be downloaded. Results: We successfully improved a web app for a GPU-based QA tool that consists of logfile parcing, fluence map generation, CT image processing, GPU based MC dose calculation, gamma index calculation, and DVH calculation. The result is an IMRT and VMAT QA tool that conducts an independent dose calculation for a given treatment plan and delivery log file. The system takes both DICOM data and logfile data to compute plan dose and delivered dose respectively. Conclusion: We sucessfully improved a GPU-based MC QA tool to allow for logfile dose calculation. The high efficiency and accessibility will greatly facilitate IMRT and VMAT QA.
07 ISOTOPE AND RADIATION SOURCES↗
Adaptive runtime for a multiprocessing API
A computer-implemented method includes selecting a runtime for executing a program. The runtime includes a first combination of feature implementations, where each feature implementation implements a feature of an application programming interface (API). Execution of the program is monitored, and the execution uses the runtime. Monitor data is generated based on the monitoring. A second combination of feature implementations are selected, by a computer processor, where the selection is based at least in part on the monitor data. The runtime is modified by activating the second combination of feature implementations to replace the first combination of feature implementations.
97 MATHEMATICS AND COMPUTING↗
Adaptive runtime for a multiprocessing API
A computer-implemented method includes selecting a runtime for executing a program. The runtime includes a first combination of feature implementations, where each feature implementation implements a feature of an application programming interface (API). Execution of the program is monitored, and the execution uses the runtime. Monitor data is generated based on the monitoring. A second combination of feature implementations are selected, by a computer processor, where the selection is based at least in part on the monitor data. The runtime is modified by activating the second combination of feature implementations to replace the first combination of feature implementations.
97 MATHEMATICS AND COMPUTING↗
IRI Technology Landscape – A survey of re-usable components and methodologies
This document describes technical implementation details on network access schemes connecting API-driven workflows to supercomputer centers. API-driven workflows are a central theme in connected computing, since they bring the terminal-mainframe' access pattern present since the 1970s up to the task of interfacing with modern web browser technologies. Both security (HTTPS/TLS/IPSec/VPNs/public key cryptography/digital signatures) and network protocol stacks (HTTP-REST APIs, tokens, gRPC, SRTP) have evolved to the point where implementing API-driven workflows is possible using stable, secure off-the-shelf software.
97 MATHEMATICS AND COMPUTING↗
SE2-ANL Subchannel Analysis with New Heating Calculation Based on VARIANT Transport Code
The multi-assembly, steady-state sub-channel analysis code SE2-ANL has been widely used in thermal-hydraulic analysis of sodium cooled fast reactors (SFR). It is used to compute the core-wide temperature profiles for a given flow distribution and to determine the assembly flow rates yielding a desired (assembly-wise) peak temperature distribution. It is a modified version of SUPERENERGY-2 coupled with the DIF3D/GAMSOR/DIF3D procedure for coupled neutron and gamma heating calculations, developed at Argonne National Laboratory (ANL). In the current version of SE2-ANL, the neutron and gamma fluxes are calculated using the finite-difference diffusion theory option of the DIF3D code with six triangular meshes per hexagonal assembly. In addition, the pin power distributions are estimated by assuming that the power distribution within an assembly is separable in the radial and axial directions. Furthermore, the total heat generation rate in an assembly duct wall is simply determined by a user-specified fraction of the total gamma heating within that assembly. In order to determine the pin power distributions more accurately by eliminating these limitations, a new coupled heating calculation procedure has recently developed based on the neutron and gamma transport calculations with the VARIANT code. For this, the GAMSOR code has been extended to generate the intra-nodal gamma source distribution to be consistent with the trial functions of VARIANT. Using the computed neutron and gamma flux distributions, the power distribution in each fuel pin and duct wall is determined using a new utility code CURVE, which has been developed to evaluate the VARIANT flux solution at the center of each fuel pin and along the duct mid-wall. For each pin segment contained in a VARIANT node, the axial power shape is represented as a quadratic profile. The SE2-ANL code has been modified to interface with the new, coupled neutron and gamma heating calculation scheme. In addition, several improvements have been made on the computational methods and models of SE2-ANL. To eliminate the limit on the axial mesh size due to the numerical instability problem of the current explicit scheme, the numerical scheme for discretizing the energy equation in the axial direction has been changed to the {theta}-method of the SLTHEN code. An automated flow allocation scheme has also been implemented in SE2-ANL to determine assembly flow rates such that the peak cladding mid-wall temperatures of individual orifice zones are equalized over the burn cycle. The impacts of the new heating calculation scheme based on VARIANT transport solutions on the cladding and fuel temperatures have been tested against the existing method of SE2-ANL. Using the existing and new heating calculation schemes, full-core subchannel analyses were performed for the metal core design of the 1000 MWt Advanced Burner Reactor (ABR-1000), and the resulting coolant, cladding and fuel temperatures were compared. (authors)
21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
Parallel Fenics Implementation of Block Solvers (pFibs)
This software is a Python package designed to act as an interface between FEniCS and PETSc to facilitate the construction and application of parallel block solvers/preconditioners. The original intent of this software was to help enable Battery and Wind Farm simulations for use on high performance computing systems. The code is written in Python and uses the petsc4py module to access the more advance features of the PETSc Krylov Solver. In essence, pFibs is an interface to make accessing these features more streamlined. Additionally, pFibs also provides a template for building custom Python based preconditioning algorithms.
Allen, Jeffery↗
A mass conservative well-balanced reconstruction at wet/dry interfaces for the Godunov-type shallow water model
This paper presents a novel mass conservative, positivity preserving wetting and drying treatment for Godunov-type shallow water models with second-order bed elevation discretization. The novel method allows to compute water depths equal to machine accuracy without any restrictions on the time step or any threshold that defines whether the finite volume cell is considered to be wet or dry. The resulting scheme is second-order accurate in space and keeps the C-property condition at fully flooded area and also at the wet/dry interface. For the time integration, a second-order accurate Runge–Kutta method is used. The method is tested in two well-known computational benchmarks for which an analytical solution can be derived, a C-property benchmark and in an additional example where the experimental results are reproduced. Overall, the presented scheme shows very good agreement with the reference solutions. The method can also be used in the discontinuous Galerkin method.
47 OTHER INSTRUMENTATION↗
FULCRUM user interface for SCALE 6.2
SCALE 6.2 consolidated the multiple special-purpose graphical user interfaces (GUI) of SCALE 6.1 into a completely new and modern interface called FULCRUM. FULCRUM is a cross-platform GUI designed to create, edit, validate, and visualize SCALE input, output, and data. It is intended to be usable by both novice and experienced SCALE users with an unobtrusive design. This paper presents a summary of FULCRUM capabilities. Specifically, interactive input validation, context-aware auto-completion, navigation, interactive geometry visualization with mesh results overlay, job execution, data plotting, and highly configurable workspace layouts will be discussed. (authors)
97 MATHEMATICS AND COMPUTING↗
Evaluating integration and performance of containerized climate applications on a Hewlett Packard Enterprise Cray system
Containers have taken over large swaths of cloud computing as the most convenient way of packaging and deploying applications. The features that containers offer for packaging and deploying applications translate to high performance computing (HPC) as well. At The National Oceanic and Atmospheric Administration, containers provide an easy way to build and distribute complex HPC applications, allowing faster collaboration, portability, and experiment computer environment reproducibility amongst the scientific community. The challenge arises when applications rely on message passing interface (MPI). This necessitates investigation into how to properly run these applications with their own unique requirements and produce performance on par with native runs. We investigate the MPI performance for benchmarks and containerized climate models for various containers covering selection of compiler and MPI library combinations from the Cray provided programming environments on the Cray XC supercomputer GAEA. Performance from the benchmarks and the climate models shows that for the most part containerized applications perform on par with the natively built applications when the system optimized Cray MPICH libraries are bound into the container, and the hybrid model containers have poor performance in comparison. We also describe several challenges and our solutions in running these containers, particularly challenges with heterogeneous jobs for the containerized model runs.
Abraham, Subil↗
Chemical transformations and transport phenomena at interfaces
Abstract Interfaces, the boundary that separates two or more chemical compositions and/or phases of matter, alters basic chemical and physical properties including the thermodynamics of selectivity, transition states, and pathways of chemical reactions, nucleation events and phase growth, and kinetic barriers and mechanisms for mass transport and heat transport. While progress has been made in advancing more interface‐sensitive experimental approaches, their interpretation requires new theoretical methods and models that in turn can further elaborate on the microscopic physics that make interfacial chemistry so unique compared to the bulk phase. In this review, we describe some of the most recent theoretical efforts in modeling interfaces, and what has been learned about the transport and chemical transformations that occur at the air–liquid and solid–liquid interfaces. This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis Structure and Mechanism > Computational Materials Science Software > Quantum Chemistry Software > Simulation Methods
Hao, Hongxia↗