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Smooth-Wall Boundary Conditions for Energy-Dissipation Turbulence Models# 能量耗散湍流模型的光滑壁边界条件
Pub Date : 2019-07-30 DOI: 10.35840/2631-5009/7525
D. Hunsaker, W. Phillips, R. Spall
It is shown that the smooth-wall boundary conditions specified for commonly used dissipation-based turbulence models are mathematically incorrect. It is demonstrated that when these traditional wall boundary conditions are used, the resulting formulations allow either an infinite number of solutions or no solution. Furthermore, these solutions do not enforce energy conservation and they do not properly enforce the no-slip condition at a smooth surface. This is true for all dissipation-based turbulence models, including the k-{epsilon}, k-{omega}, and k-{zeta} models. Physically correct wall boundary conditions must force both k and its gradient to zero at a smooth wall. Enforcing these two boundary conditions on k is sufficient to determine a unique solution to the coupled system of differential transport equations. There is no need to impose any wall boundary condition on {epsilon}, {omega}, or {zeta} at a smooth surface and it is incorrect to do so. The behavior of {epsilon}, {omega}, or {zeta} approaching a smooth surface is that required to satisfy the differential equations and force both k and its gradient to zero at the wall.
结果表明,常用的基于耗散的湍流模型所规定的光滑壁边界条件在数学上是不正确的。结果表明,当使用这些传统的壁面边界条件时,所得到的公式要么允许无穷多个解,要么不允许解。此外,这些解决方案不执行能量守恒,它们不能适当地执行光滑表面的防滑条件。这对于所有基于耗散的湍流模型都是正确的,包括k- {epsilon}, k- {omega}和k- {zeta}模型。物理上正确的壁面边界条件必须使k及其梯度在光滑壁面上都为零。对k施加这两个边界条件足以确定微分输运方程耦合系统的唯一解。在光滑表面上,不需要对{epsilon}、{omega}或{zeta}施加任何壁面边界条件,这样做是不正确的。{epsilon}, {omega}或{zeta}接近光滑表面的行为需要满足微分方程并迫使k及其梯度在壁上为零。
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引用次数: 0
An iterative scheme for the generalized Peierls–Nabarro model based on the inverse Hilbert transform 基于逆希尔伯特变换的广义Peierls-Nabarro模型的迭代格式
Pub Date : 2019-07-02 DOI: 10.1142/S2047684119500192
A. A. Ramabathiran
A new semi-analytical iterative scheme is proposed in this work for solving the generalized Peierls-Nabarro model. The numerical method developed here exploits certain basic properties of the Hilbert transform to achieve the desired reduction of the non-local and non-linear equations characterizing the generalized Peierls-Nabarro model to a local fixed point iteration scheme. The method is validated with simple examples involving the 1D Peierls-Nabarro model corresponding to a sinusoidal stacking fault energy, and with calculations of the core structure of both edge and screw dislocations on the close-packed ${111}$ planes in Aluminium. An approximate technique to incorporate external stresses within the framework of the proposed iterative scheme is also discussed with applications to the equilibration of a dislocation dipole. Finally, the advantages, limitations and avenues for future extension of the proposed method are discussed.
本文提出了一种新的求解广义Peierls-Nabarro模型的半解析迭代格式。本文提出的数值方法利用希尔伯特变换的某些基本性质,将表征广义Peierls-Nabarro模型的非局部和非线性方程简化为局部不动点迭代格式。通过一维peerls - nabarro模型的简单算例验证了该方法的有效性,该模型对应于正弦层错能,并计算了铝中紧密堆积的${111}$平面上的边缘位错和螺旋位错的核心结构。本文还讨论了将外应力纳入所提出的迭代方案框架的近似技术,并将其应用于位错偶极子的平衡。最后,讨论了该方法的优点、局限性和未来推广的途径。
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引用次数: 0
Developing an improved crystal graph convolutional neural network framework for accelerated materials discovery 开发一种改进的晶体图卷积神经网络框架,用于加速材料发现
Pub Date : 2019-06-12 DOI: 10.1103/PHYSREVMATERIALS.4.063801
Cheol Woo Park, C. Wolverton
The recently proposed crystal graph convolutional neural network (CGCNN) offers a highly versatile and accurate machine learning (ML) framework by learning material properties directly from graph-like representations of crystal structures ("crystal graphs"). Here, we develop an improved variant of the CGCNN model (iCGCNN) that outperforms the original by incorporating information of the Voronoi tessellated crystal structure, explicit 3-body correlations of neighboring constituent atoms, and an optimized chemical representation of interatomic bonds in the crystal graphs. We demonstrate the accuracy of the improved framework in two distinct illustrations: First, when trained/validated on 180,000/20,000 density functional theory (DFT) calculated thermodynamic stability entries taken from the Open Quantum Materials Database (OQMD) and evaluated on a separate test set of 230,000 entries, iCGCNN achieves a predictive accuracy that is significantly improved, i.e., 20% higher than that of the original CGCNN. Second, when used to assist high-throughput search for materials in the ThCr2Si2 structure-type, iCGCNN exhibited a success rate of 31% which is 310 times higher than an undirected high-throughput search and 2.4 times higher than that of the original CGCNN. Using both CGCNN and iCGCNN, we screened 132,600 compounds with elemental decorations of the ThCr2Si2 prototype crystal structure and identified a total of 97 new unique stable compounds by performing 757 DFT calculations, accelerating the computational time of the high-throughput search by a factor of 130. Our results suggest that the iCGCNN can be used to accelerate high-throughput discoveries of new materials by quickly and accurately identifying crystalline compounds with properties of interest.
最近提出的晶体图卷积神经网络(CGCNN)通过直接从晶体结构的类图表示(“晶体图”)中学习材料特性,提供了一个高度通用和准确的机器学习(ML)框架。在这里,我们开发了一种改进的CGCNN模型(iCGCNN),通过结合Voronoi镶嵌晶体结构的信息,邻近组成原子的显式三体相关性以及晶体图中原子间键的优化化学表示,该模型优于原始模型。我们通过两个不同的例子证明了改进框架的准确性:首先,当对来自开放量子材料数据库(OQMD)的18万/2万个密度泛函理论(DFT)计算的热力学稳定性条目进行训练/验证,并在23万个条目的单独测试集上进行评估时,iCGCNN的预测精度显著提高,即比原始CGCNN高出20%。其次,当用于辅助ThCr2Si2结构型材料的高通量搜索时,iCGCNN的成功率为31%,是无向高通量搜索的310倍,是原始CGCNN的2.4倍。利用CGCNN和iCGCNN,我们筛选了132600个具有ThCr2Si2原型晶体结构元素修饰的化合物,通过757次DFT计算,共鉴定出97个新的独特稳定化合物,将高通量搜索的计算时间提高了130倍。我们的研究结果表明,iCGCNN可以通过快速准确地识别具有感兴趣性质的晶体化合物来加速新材料的高通量发现。
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引用次数: 141
WITHDRAWN: Modeling tissue perfusion in terms of 1d-3d embedded mixed-dimension coupled problems with distributed sources 撤回:用分布源的1d-3d嵌入式混合维耦合问题建模组织灌注
Pub Date : 2019-05-02 DOI: 10.1016/j.jcpx.2020.100050
T. Koch, M. Schneider, R. Helmig, P. Jenny
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引用次数: 6
Atomic-orbital-free intrinsic ferromagnetism in electrenes 电子中无原子轨道的本征铁磁性
Pub Date : 2019-04-10 DOI: 10.1103/PHYSREVB.102.180407
Jun Zhou, Y. Feng, Lei Shen
We report intrinsic ferromagnetism in monolayer electrides or electrenes, in which excess electrons act as anions. Our first-principles calculations demonstrate that magnetism in such electron-rich two-dimensional (2D) materials originates from the anionic electrons rather than partially filled d orbitals, which is fundamentally different from ferromagnetism found in other 2D intrinsic magnetic materials. Taking the honeycomb LaBr$_2$ (La$^{3+}$Br$^{-}_{2}cdot e^{-}$) as an example, our calculations reveal that the excess electron is localized at the center of the hexagon, which leads to strong Stoner-instability of the associated states at the Fermi energy, resulting in spontaneous magnetization and formation of a local moment. The overlap of extended tails of the wave functions of these electrons mediates a long-range ferromagnetic interaction, contributing to a Curie temperature ($T_textrm{c}$) of 235 K and a coercive field ($H_textrm{c}$) of 0.53 T, which can be further enhanced by hole doping. The dual nature, localization and extension, of the electronic states suggests a unique mechanism in such magnetic-element-free electrenes as intrinsic 2D ferromagnets.
我们报道了单层电子或电子的本征铁磁性,其中多余的电子充当阴离子。我们的第一性原理计算表明,这种富含电子的二维(2D)材料中的磁性来自阴离子电子,而不是部分填充的d轨道,这与其他二维本征磁性材料中的铁磁性有着根本的不同。以蜂窝结构LaBr$_2$ (La$^{3+}$Br$^{-}_{2}cdot e^{-}$)为例,我们的计算表明,多余的电子定位在六边形的中心,这导致在费米能量处的伴生态具有很强的斯托纳不稳定性,导致自发磁化和局域矩的形成。这些电子的波函数扩展尾的重叠介导了一种远程铁磁相互作用,导致居里温度($T_textrm{c}$)为235 K,矫顽力场($H_textrm{c}$)为0.53 T,这可以通过空穴掺杂进一步增强。电子态的双重性、局域性和外延性表明,在无磁性元素的二维铁磁体中,存在一种独特的机制。
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引用次数: 10
Verification of Two-Dimensional Monte Carlo Ray-Trace Methodology in Radiation Heat Transfer Analysis 二维蒙特卡罗射线追踪方法在辐射传热分析中的验证
Pub Date : 2018-10-11 DOI: 10.13140/RG.2.2.12632.14089
M. Yarahmadi, J. Mahan
Despite the frequent appearance in the radiation heat transfer literature of articles describing Monte Carlo ray-trace (MCRT) applications to two-dimensional enclosures, no formal verification may be found of the method commonly used to determine the directional distribution of diffuse emission and reflection when estimating two-dimensional radiation distribution factors. Considered are two methods for determining the direction cosines in this situation. The results are shown to be in agreement with those obtained in the limiting case of a three-dimensional enclosure as one of its dimensions is increased.
尽管在辐射传热文献中经常出现描述蒙特卡罗射线追踪(MCRT)在二维外壳中的应用的文章,但在估计二维辐射分布因子时,通常用于确定漫射发射和反射方向分布的方法可能没有正式的验证。考虑在这种情况下确定方向余弦的两种方法。结果表明,当三维外壳的一个尺寸增加时,结果与在极限情况下得到的结果一致。
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引用次数: 2
HEP Software Foundation Community White Paper Working Group - Data and Software Preservation to Enable Reuse HEP软件基金会社区白皮书工作组-数据和软件保存以实现重用
Pub Date : 2018-10-02 DOI: 10.2172/1488605
M. Hildreth, A. Boehnlein, K. Cranmer, S. Dallmeier, R. Gardner, T. Hacker, L. Heinrich, I. Jimenez, M. Kane, D. Katz, T. Malik, C. Maltzahn, M. Neubauer, S. Neubert, J. Pivarski, E. Sexton, J. Shiers, T. Simko, S. Smith, D. South, A. Verbytskyi, G. Watts, J. Woźniak
In this chapter of the High Energy Physics Software Foundation Community Whitepaper, we discuss the current state of infrastructure, best practices, and ongoing developments in the area of data and software preservation in high energy physics. A re-framing of the motivation for preservation to enable re-use is presented. A series of research and development goals in software and other cyberinfrastructure that will aid in the enabling of reuse of particle physics analyses and production software are presented and discussed.
在高能物理软件基金会社区白皮书的这一章中,我们讨论了高能物理中数据和软件保存领域的基础设施、最佳实践和正在进行的发展的当前状态。提出了保存动机的重新框架以实现重用。提出并讨论了软件和其他网络基础设施的一系列研究和开发目标,这些目标将有助于实现粒子物理分析和生产软件的重用。
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引用次数: 1
Comparison of Numerical Approaches to the Time-Dependent Schr"odinger Solutions in One Dimension. 一维时变Schr odinger解的数值方法比较。
Pub Date : 2018-09-24 DOI: 10.1002/HTTPS://DOI.ORG/10.1016/J.CPC.2019.05.019
H. Gharibnejad, B. Schneider, M. Leadingham, H. J. Schmale
We examine the performance of various time propagation schemes using a one-dimensional model of the hydrogen atom. In this model the exact Coulomb potential is replaced by a soft-core interaction. The model has been shown to be a reasonable representation of what occurs in the fully three-dimensional hydrogen atom. Our results show that while many numerically simple (low order) propagation schemes work, they often require quite small time-steps. Comparing them against more accurate methods, which may require more work per time-step but allow much larger time-steps, can be illuminating. We show that at least in this problem, the compute time for a number of the more accurate methods is actually less than lower order schemes. Finally, we make some remarks on what to expect in generalizing our findings to more than one dimension.
我们使用氢原子的一维模型来检验各种时间传播方案的性能。在这个模型中,精确的库仑势被软核相互作用所取代。该模型已被证明是完全三维氢原子中所发生的情况的合理表示。我们的结果表明,虽然许多数值上简单的(低阶)传播方案有效,但它们通常需要相当小的时间步长。将它们与更精确的方法(每个时间步可能需要更多的工作,但允许更大的时间步)进行比较,可能具有启发性。我们表明,至少在这个问题中,许多更精确的方法的计算时间实际上比低阶方案要少。最后,我们对将我们的发现推广到一个以上维度的期望作了一些评论。
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引用次数: 0
Thermal Convection in the van der Waals Fluid 范德华流体中的热对流
Pub Date : 2018-09-04 DOI: 10.1007/978-3-319-96469-0_9
Ju Liu
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引用次数: 3
Bi-fidelity approximation for uncertainty quantification and sensitivity analysis of irradiated particle-laden turbulence. 辐照粒子负载湍流不确定度量化及灵敏度分析的双保真近似。
Pub Date : 2018-08-01 DOI: 10.2172/1463950
Hillary R. Fairbanks, L. Jofre, G. Geraci, G. Iaccarino, A. Doostan
Efficiently performing predictive studies of irradiated particle-laden turbulent flows has the potential of providing significant contributions towards better understanding and optimizing, for example, concentrated solar power systems. As there are many uncertainties inherent in such flows, uncertainty quantification is fundamental to improve the predictive capabilities of the numerical simulations. For large-scale, multi-physics problems exhibiting high-dimensional uncertainty, characterizing the stochastic solution presents a significant computational challenge as many methods require a large number of high-fidelity solves. This requirement results in the need for a possibly infeasible number of simulations when a typical converged high-fidelity simulation requires intensive computational resources. To reduce the cost of quantifying high-dimensional uncertainties, we investigate the application of a non-intrusive, bi-fidelity approximation to estimate statistics of quantities of interest associated with an irradiated particle-laden turbulent flow. This method relies on exploiting the low-rank structure of the solution to accelerate the stochastic sampling and approximation processes by means of cheaper-to-run, lower fidelity representations. The application of this bi-fidelity approximation results in accurate estimates of the QoI statistics while requiring a small number of high-fidelity model evaluations.
有效地对受辐照的粒子负载湍流进行预测研究,有可能为更好地理解和优化(例如集中式太阳能发电系统)提供重大贡献。由于此类流动存在许多固有的不确定性,因此不确定性量化是提高数值模拟预测能力的基础。对于具有高维不确定性的大规模多物理场问题,由于许多方法需要大量高保真度的解,因此表征随机解是一项重大的计算挑战。当典型的聚合高保真仿真需要大量的计算资源时,这一需求导致需要可能不可行的模拟数量。为了减少量化高维不确定性的成本,我们研究了非侵入式双保真近似的应用,以估计与辐照粒子负载湍流相关的感兴趣量的统计量。该方法依赖于利用解的低秩结构,通过运行成本更低、保真度更低的表示来加速随机抽样和近似过程。这种双保真度近似的应用导致对qi统计数据的准确估计,同时需要少量的高保真度模型评估。
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引用次数: 13
期刊
arXiv: Computational Physics
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