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At least 235 records · Page 13

Viscometric flow of dense granular materials under controlled pressure and shear stress

This study examines the flow of dense granular materials under external shear stress and pressure using discrete element method simulations. In this method, the material is allowed to strain along all periodic directions and adapt its solid volume fraction in response to an imbalance between the internal state of stress and the external applied stress. By systematically varying the external shear stress and pressure, the steady rheological response is simulated for: (1) rate-independent quasi-static flow; and (2) rate-dependent inertial flow. The simulated flow is viscometric with non-negligible first and second normal stress differences. While both normal stress differences are negative in inertial flows, the first normal stress difference switches from negative to slightly positive, and second normal stress difference tends to zero in quasi-static flows. The first normal stress difference emerges from a lack of coaxiality between a second-rank contact fabric tensor and strain rate tensor in the flow plane, while the second normal stress difference is linked to an excess of contacts in the shear plane compared with the vorticity direction. A general rheological model of second order (in terms of strain rate tensor) is proposed to describe the two types of flow, and the model is calibrated for various values of interparticle friction from simulations on nearly monodisperse spheres. The model incorporates normal stress differences in both regimes of flow and provides a complete viscometric description of steady dense granular flows.

42 ENGINEERING↗

Devastator Parallel Discrete Event Simulation Runtime (Devastator) v1.0

The Devastator runtime is a modern C++ implementation of optimistic parallel discrete event simulation methods. Devastator allows simulation application code to productively specify their component and event functionality with C++14 constructs. It utilizes GASNet-EX for distributed memory communication and includes parallel performance optimizations such as light-weight thread message queues and asynchronous GVT. Furthermore, it supports efficient event broadcasts and pause-rewind-resume functionality to support periodic load balancing and outer loop optimization algorithms.

Chan, Cy↗

Direct simulation of turbulent combustion

Understanding and modeling of turbulent combustion are key-problems in the computation of numerous practical systems. Because of the lack of analytical theories in this field and of the difficulty of performing precise experiments, direct simulation appears to be one of the most attractive tools to use in addressing this problem. The present work can be split into two parts: (1) Development and validation of a direct simulation method for turbulent combustion; (2) Applications of the method to premixed turbulent combustion problems. The goal of part 1 is to define and to test a numerical method for direct simulation of reacting flows. A high level of confidence should be attached to direct simulation results, and this can only be achieved through extensive validation tests. In part 2, direct simulation is used to address some of the many critical problems related to turbulent combustion. At the present time, I have limited this work to premixed combustion and considered only four basic issues: (1) The effect of pressure waves on flame propagation; (2) The interaction between flame fronts and vortices; (3) The influence of curvature on premixed flame fronts; and (4) The validation of flamelet models for premixed turbulent combustion.

Poinsot, T. J.↗

Evaluation of CFD Methods for Simulation of Two-Phase Boiling Flow Phenomena in a Helical Coil Steam Generator

The U.S. Department of Energy, Office of Nuclear Energy charges participants in the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program with the development of advanced modeling and simulation capabilities that can be used to address design, performance and safety challenges in the development and deployment of advanced reactor technology. The NEAMS has established a high impact problem (HIP) team to demonstrate the applicability of these tools to identification and mitigation of sources of steam generator flow induced vibration (SGFIV). The SGFIV HIP team is working to evaluate vibration sources in an advanced helical coil steam generator using computational fluid dynamics (CFD) simulations of the turbulent primary coolant flow over the outside of the tubes and CFD simulations of the turbulent multiphase boiling secondary coolant flow inside the tubes integrated with high resolution finite element method assessments of the tubes and their associated structural supports. This report summarizes the demonstration of a methodology for the multiphase boiling flow analysis inside the helical coil steam generator tube. A helical coil steam generator configuration has been defined based on the experiments completed by Polytecnico di Milano in the SIET helical coil steam generator tube facility. Simulations of the defined problem have been completed using the Eulerian-Eulerian multi-fluid modeling capabilities of the commercial CFD code STAR-CCM+. Simulations suggest that the two phases will quickly stratify in the slightly inclined pipe of the helical coil steam generator. These results have been successfully benchmarked against both empirical correlations for pressure drop and simulations using an alternate CFD methodology, the dispersed phase mixture modeling capabilities of the open source CFD code Nek5000.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

A mass-transfer particle-tracking method for simulating transport with discontinuous diffusion coefficients

The problem of a spatially discontinuous diffusion coefficient (D(x)) is one that may be encountered in hydrogeologic systems due to natural geological features or as a consequence of numerical discretization of flow properties. To date, mass-transfer particle-tracking (MTPT) methods, a family of Lagrangian methods in which diffusion is jointly simulated by random walk and diffusive mass transfers, have been unable to solve this problem. This manuscript presents a new mass-transfer (MT) algorithm that enables MTPT methods to accurately solve the problem of discontinuous D(x). To achieve this, we derive a semi-analytical solution to the discontinuous D(x) problem by employing a predictor-corrector approach, and we use this semi-analytical solution as the weighting function in a reformulated MT algorithm. Furthermore, this semi-analytical solution is generalized for cases with multiple 1D interfaces as well as for 2D cases, including a 2 × 2 tiling of 4 subdomains that corresponds to a numerically-generated diffusion field. The solutions generated by this new mass-transfer algorithm closely agree with an analytical 1D solution or, in more complicated cases, trusted numerical results, demonstrating the success of our proposed approach.

42 ENGINEERING↗

A New High-Order Spectral Difference Method for Simulating Viscous Flows on Unstructured Grids with Mixed Elements

In the present study, a new spectral difference (SD) method is developed for viscous flows on meshes with a mixture of triangular and quadrilateral elements. The standard SD method for triangular elements, which employs Lagrangian interpolating functions for fluxes, is not stable when the designed accuracy of spatial discretization is third-order or higher. Unlike the standard SD method, the method examined here uses vector interpolating functions in the Raviart-Thomas (RT) spaces to construct continuous flux functions on reference elements. Studies have been performed for 2D wave equation and Euler equa- tions. Our present results demonstrated that the SDRT method is stable and high-order accurate for a number of test problems by using triangular-, quadrilateral-, and mixed- element meshes.

17 WIND ENERGY↗

Ultrasonic Phased Array Inspection for an Isogrid Structural Element with Cracks

In this investigation, a T-shaped aluminum alloy isogrid stiffener element used in aerospace applications was inspected with ultrasonic phased array methods. The isogrid stiffener element had various crack configurations emanating from bolt holes. Computational simulation methods were used to mimic the experiments in order to help understand experimental results. The results of this study indicate that it is at least partly feasible to interrogate this type of geometry with the given flaw configurations using phased array ultrasonics. The simulation methods were critical in helping explain the experimental results and, with some limitation, can be used to predict inspection results.

Roth, D. J.↗

Coordinate-based simulation of pair distance distribution functions for small and large molecular assemblies: implementation and applications

X-ray scattering has become a major tool in the structural characterization of nanoscale materials. Thanks to the widely available experimental and computational atomic models, coordinate-based X-ray scattering simulation has played a crucial role in data interpretation in the past two decades. However, simulation of real-space pair distance distribution functions (PDDFs) from small- and wide-angle X-ray scattering, SAXS/WAXS, has been relatively less exploited. This study presents a comparison of PDDF simulation methods, which are applied to molecular structures that range in size from β-cyclodextrin [1 kDa molecular weight (MW), 66 non-hydrogen atoms] to the satellite tobacco mosaic virus capsid (1.1 MDa MW, 81 960 non-hydrogen atoms). The results demonstrate the power of interpretation of experimental SAXS/WAXS from the real-space view, particularly by providing a more intuitive method for understanding of partial structure contributions. Furthermore, the computational efficiency of PDDF simulation algorithms makes them attractive as approaches for the analysis of large nanoscale materials and biological assemblies. The simulation methods demonstrated in this article have been implemented in stand-alone software, SolX 3.0 , which is available to download from https://12idb.xray.aps.anl.gov/solx.html.

Zuo, Xiaobing (ORCID:0000000201344804)↗

A Lattice Boltzmann Method for Turbomachinery Simulations

Lattice Boltzmann (LB) Method is a relatively new method for flow simulations. The start point of LB method is statistic mechanics and Boltzmann equation. The LB method tries to set up its model at molecular scale and simulate the flow at macroscopic scale. LBM has been applied to mostly incompressible flows and simple geometry.

Hsu, A. T.↗

A new high-order spectral difference method for simulating viscous flows on unstructured grids with mixed-element meshes

In the present study, a spectral difference (SD) method is developed for viscous flows on meshes with a mixture of triangular and quadrilateral elements. The standard SD method for triangular elements, which employs Lagrangian interpolating functions for fluxes, is not stable when the designed accuracy of spatial discretization is third order or higher. Unlike the standard SD method, the method examined here uses vector interpolating functions in the Raviart-Thomas (RT) spaces to construct continuous flux functions on reference elements. The spectral-difference Raviart-Thomas (SDRT) method was originally proposed by Balan et al. and implemented on triangular-element meshes for invisid flow only. Our present results demonstrated that the SDRT method is stable and high-order accurate in two dimensions (2D) for a number of test problems by using triangular-, quadrilateral-, and mixed-element meshes for both inviscid and viscous flows. A stability analysis is also performed for mixed elements. Furthermore, we found our current SDRT scheme is stable for fourth-order accurate spatial discretizations. However, a stable fifth-order SDRT scheme remains to be identified.

97 MATHEMATICS AND COMPUTING↗

A study of two statistical methods as applied to shuttle solid rocket booster expenditures

The state probability technique and the Monte Carlo technique are applied to finding shuttle solid rocket booster expenditure statistics. For a given attrition rate per launch, the probable number of boosters needed for a given mission of 440 launches is calculated. Several cases are considered, including the elimination of the booster after a maximum of 20 consecutive launches. Also considered is the case where the booster is composed of replaceable components with independent attrition rates. A simple cost analysis is carried out to indicate the number of boosters to build initially, depending on booster costs. Two statistical methods were applied in the analysis: (1) state probability method which consists of defining an appropriate state space for the outcome of the random trials, and (2) model simulation method or the Monte Carlo technique. It was found that the model simulation method was easier to formulate while the state probability method required less computing time and was more accurate.

Perlmutter, M.↗

A Novel Interfacing Technique for Distributed Hybrid Simulations Combining EMT and Transient Stability Models

With steady increase of power electronic devices and nonlinear dynamic loads in large scale AC/DC systems, the traditional hybrid simulation method, which incorporates these components into a single EMT subsystem and hence causes great difficulty for network partitioning and significant deterioration in simulation efficiency. To resolve these issues, a novel distributed hybrid simulation method is proposed in this paper. The key to realize this method is a distinct interfacing technique, which includes: i) a new approach based on the two-level Schur complement to update the interfaces by taking full consideration of the couplings between different EMT subsystems; and ii) a combined interaction protocol to further improve the efficiency while guaranteeing the simulation accuracy. The advantages of the proposed method in terms of both efficiency and accuracy have been verified by using it for the simulation study of an AC/DC hybrid system including a two-terminal VSC-HVDC and nonlinear dynamic loads.

Distributed hybrid simulation↗

Validation of a Monte Carlo model used for simulating tube current modulation in computed tomography over a wide range of phantom conditions/challenges

Purpose: Monte Carlo (MC) simulation methods have been widely used in patient dosimetry in computed tomography (CT), including estimating patient organ doses. However, most simulation methods have undergone a limited set of validations, often using homogeneous phantoms with simple geometries. As clinical scanning has become more complex and the use of tube current modulation (TCM) has become pervasive in the clinic, MC simulations should include these techniques in their methodologies and therefore should also be validated using a variety of phantoms with different shapes and material compositions to result in a variety of differently modulated tube current profiles. The purpose of this work is to perform the measurements and simulations to validate a Monte Carlo model under a variety of test conditions where fixed tube current (FTC) and TCM were used. Methods: A previously developed MC model for estimating dose from CT scans that models TCM, built using the platform of MCNPX, was used for CT dose quantification. In order to validate the suitability of this model to accurately simulate patient dose from FTC and TCM CT scan, measurements and simulations were compared over a wide range of conditions. Phantoms used for testing range from simple geometries with homogeneous composition (16 and 32 cm computed tomography dose index phantoms) to more complex phantoms including a rectangular homogeneous water equivalent phantom, an elliptical shaped phantom with three sections (where each section was a homogeneous, but different material), and a heterogeneous, complex geometry anthropomorphic phantom. Each phantom requires varying levels of x-, y- and z-modulation. Each phantom was scanned on a multidetector row CT (Sensation 64) scanner under the conditions of both FTC and TCM. Dose measurements were made at various surface and depth positions within each phantom. Simulations using each phantom were performed for FTC, detailed x–y–z TCM, and z-axis-only TCM to obtain dose estimates. This allowed direct comparisons between measured and simulated dose values under each condition of phantom, location, and scan to be made. Results: For FTC scans, the percent root mean square (RMS) difference between measurements and simulations was within 5% across all phantoms. For TCM scans, the percent RMS of the difference between measured and simulated values when using detailed TCM and z-axis-only TCM simulations was 4.5% and 13.2%, respectively. For the anthropomorphic phantom, the difference between TCM measurements and detailed TCM and z-axis-only TCM simulations was 1.2% and 8.9%, respectively. For FTC measurements and simulations, the percent RMS of the difference was 5.0%. Conclusions: This work demonstrated that the Monte Carlo model developed provided good agreement between measured and simulated values under both simple and complex geometries including an anthropomorphic phantom. This work also showed the increased dose differences for z-axis-only TCM simulations, where considerable modulation in the x–y plane was present due to the shape of the rectangular water phantom. Results from this investigation highlight details that need to be included in Monte Carlo simulations of TCM CT scans in order to yield accurate, clinically viable assessments of patient dosimetry.

07 ISOTOPE AND RADIATION SOURCES↗

Application of the self-consistent quantum method for simulating the size quantization effect in the channel of a nano-scale dual gate MOSFET

Self-Consistent Quantum Method using Schrodinger-Poisson equations have been used for determining the Channel electron density of Nano-Scale MOSFETs for 6nm and 9nm thick channels. The 6nm thick MOSFET show the peak of the electron density at the middle where as the 9nm thick MOSFET shows the accumulation of the electrons at the oxide/semiconductor interface. The electron density in the channel is obtained from the diagonal elements of the density matrix; [ρ]=[1/(1+exp(β(H − μ)))] A Tridiagonal Hamiltonian Matrix [H] is constructed for the oxide/channel/oxide 1D structure for the dual gate MOSFET. This structure is discretized and Finite-Difference method is used for constructing the matrix equation. The comparison of these results which are obtained by Quantum methods are done with Semi-Classical methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Evaluation of Density-Functional Tight-Binding Methods for Simulation of Protic Molecular Ion Pairs

In this work, we benchmark the accuracy of the density-functional tight-binding (DFTB) method, namely the long-range corrected second-order (LC-DFTB2) and third-order (DFTB3) models, for predicting energetics of imidazolium-based ionic liquid (IL) ion pairs. We compare the DFTB models against popular density functionals such as LC-ωPBE and B3LYP, using ab initio domain-based local pair-natural orbital coupled cluster (DLPNO-CC) energies as reference. Calculations were carried out in the gas phase, as well as in aqueous solution using implicit solvent methods. We find that the LC-DFTB2 model shows excellent performance in the gas phase and agrees well with reference energies in implicit solvent, often outperforming DFTB3 predictions for complexation energetics. Our study identifies a range of opportunities for use of the LC-DFTB method and quantifies its sensitivity to protonation states and the types of chemical interactions between ion pairs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Car–Parrinello Monitor for More Robust Born–Oppenheimer Molecular Dynamics

Born–Oppenheimer molecular dynamics (BOMD) is a promising simulation method for exploring the possible reaction pathways of a chemical system, but one significant challenge is the increased difficulty of converging the self-consistent field (SCF) calculation that often accompanies the breaking and forming of chemical bonds. To address this challenge, we developed an enhancement to the BOMD simulation method called the Car–Parrinello monitor (CPMonitor) that uses Car–Parrinello molecular dynamics (CPMD) to recover from SCF convergence failures. CPMonitor works by detecting SCF convergence failures in BOMD and switching to a CPMD Hamiltonian to propagate through the region of configuration space where the SCF calculation is unable to converge, then switching back to BOMD when good convergence behavior is re-established. We present a series of simulation studies that use CPMonitor, including detailed studies of the thermodynamic and dynamical properties of simple systems, as well as ab initio nanoreactor simulations containing transition metal atoms that were previously not possible to simulate using standard BOMD methods. Our studies show that CPMonitor can make BOMD simulations robust to SCF convergence difficulties and improve simulation performance and stability in reaction discovery applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Some issues related to simulation of the tracking and communications computer network

The Communications Performance and Integration branch of the Tracking and Communications Division has an ongoing involvement in the simulation of its flight hardware for Space Station Freedom. Specifically, the communication process between central processor(s) and orbital replaceable units (ORU's) is simulated with varying degrees of fidelity. The results of investigations into three aspects of this simulation effort are given. The most general area involves the use of computer assisted software engineering (CASE) tools for this particular simulation. The second area of interest is simulation methods for systems of mixed hardware and software. The final area investigated is the application of simulation methods to one of the proposed computer network protocols for space station, specifically IEEE 802.4.

Lacovara, Robert C.↗