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15th World Congress on Computational Mechanics (WCCM-XV) and 8th Asian Pacific Congress on Computational Mechanics (APCOM-VIII)最新文献

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Practical Boundary Conditions for Electronic Structure Calculations 电子结构计算的实用边界条件
E. Tsuchida
. Computational materials design is an active area of research which aims at predicting phys-ical and chemical properties of various materials from first-principles electronic structure calculations. To keep the computational costs manageable, the Schr¨odinger equations are often approximated by Kohn-Sham equations within the framework of density-functional theory. These Kohn-Sham equations are solved numerically either by a basis set expansion or real-space discretization under given boundary conditions. In the case of a plane-wave basis set, it is common practice to apply periodic boundary conditions in all directions, while isolated boundary conditions are more common for the atomic basis set. However, there are many other options besides these standard boundary conditions. In this pre-sentation, we will explore several non-standard boundary conditions which exploit the characteristics of each system, such as surfaces, interfaces, and cyclic/helical structures, to minimize the computational costs of electronic structure calculations. Most of these boundary conditions are easily implemented by minor modifications of existing electronic structure codes. Numerical examples on a few model systems are also presented for the validation of these boundary conditions.
. 计算材料设计是一个活跃的研究领域,旨在通过第一性原理的电子结构计算来预测各种材料的物理和化学性质。为了使计算成本可控,Schr¨odinger方程通常在密度泛函理论的框架内由Kohn-Sham方程近似。在给定的边界条件下,用基集展开法或实空间离散法对这些Kohn-Sham方程进行了数值求解。在平面波基集的情况下,通常在所有方向上应用周期边界条件,而原子基集则更常用孤立边界条件。但是,除了这些标准边界条件之外,还有许多其他选择。在本报告中,我们将探讨几个非标准边界条件,这些条件利用了每个系统的特征,如表面、界面和循环/螺旋结构,以最大限度地减少电子结构计算的计算成本。大多数这些边界条件很容易通过现有的电子结构代码的微小修改来实现。最后给出了几个模型系统的数值算例,验证了边界条件的正确性。
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引用次数: 1
Transient cooling of reactor vessel wall during LOCA 失稳过程中反应堆容器壁的瞬态冷却
G. Galik, V. Kutǐs, J. Paulech, V. Goga, M. Uličný
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引用次数: 0
Development of two-phase flow simulation using SPH Method SPH方法在两相流模拟中的应用进展
M. Ichimiya
. Gas entrainment is one of the major defects caused in the casting filling process. Since the particle method is a Lagrangian method that does not use a lattice, it can easily analyze large deformations and boundary movements, so it has the potential to be applied to gas defect prediction as a methodology. However, in the two-phase flow simulation including gas entrainment, the analysis fails when the gas / liquid density ratio becomes smaller than about 1/10 in the conventional SPH. Therefore, two dimensional two-phase flow SPH methodology was developed. Then, authors extended the methodology to three dimensions that can be applied to gas entrainent during a die cast filling process.
. 气体夹带是铸件充型过程中产生的主要缺陷之一。由于粒子法是一种不使用晶格的拉格朗日方法,它可以很容易地分析大变形和边界运动,因此它有可能作为一种方法应用于气体缺陷预测。然而,在含气夹带的两相流模拟中,当传统SPH的气液密度比小于1/10左右时,分析失败。为此,建立了二维两相流SPH方法。然后,作者将该方法扩展到可以应用于压铸填充过程中的气体夹带的三个维度。
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引用次数: 1
Assessment of Macro and Micro level Heterogeneities for Characterizing Mechanical Behavior of Sand in Biaxial Test employing DEM 基于DEM的双轴试验中砂土力学特性宏观和微观非均质性评价
M. Negi, M. Mukherjee
. While characterizing the mechanical behavior of granular assemblies through DEM simulations, various macro and micro level heterogeneities are often encountered. Such macro level heterogeneities may arise due to stress and void concentration near the wall boundaries; whereas, the micro level heterogeneities are attributed to consideration of only limited number of particles within the representative volume element (RVE). The present study assesses these macro and micro level heterogeneities in reference to the mechanical characterization of sand in DEM-based biaxial test simulation with both rigid and flexible lateral boundaries. In this regard, stresses and strains have been calculated using a wall-based global estimation and a representative area element (RAE)-based local estimation. It has been suggested that the RAE should occupy a maximum of 90% area of the specimen in order to avoid any macro level heterogeneity and can still be able to capture its overall mechanical behavior. For obtaining the spatial variation of field variables, RAE of smaller diameters are often employed. In such cases, depending on the average particle size of the granular assembly and the specimen dimensions, the diameter of the RAE should be selected ensuring that it is small enough to aptly capture the local variation of field variables and at the same time, large enough to avoid any micro level heterogeneity.
。在通过DEM模拟来表征颗粒组件的力学行为时,经常会遇到各种宏观和微观层面的非均质性。这种宏观层面的非均质性可能是由于壁面边界附近的应力和空隙集中造成的;然而,微观层面的非均质性归因于仅考虑代表性体积元(RVE)内有限数量的颗粒。本研究根据基于dem的具有刚性和柔性横向边界的双轴试验模拟,评估了这些宏观和微观水平的非均质性。在这方面,应力和应变的计算使用基于墙的全局估计和基于代表性面积单元(RAE)的局部估计。为了避免宏观层面的非均质性,RAE应最大占试样面积的90%,并且仍然能够捕捉其整体力学行为。为了获得场变量的空间变化,通常采用较小直径的RAE。在这种情况下,根据颗粒组合的平均粒径和试样尺寸,RAE的直径选择应确保足够小,以适当地捕捉场变量的局部变化,同时足够大,以避免任何微观层面的异质性。
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引用次数: 1
Clarification of the Damage Mechanism of the Long-Period Bridge System Damaged by the 2016 Kumamoto Earthquake 2016年熊本地震长周期桥梁体系损伤机理的澄清
S. Yamamoto, G. Shoji, M. Ohsumi
. This study aims to clarify the damage mechanism of a long-period bridge system — the Ohkirihata Bridge damaged in the 2016 Kumamoto earthquake — subjected to the combined effects of long-period pulsive ground motions and surface fault displacements. The target bridge’s site-specific waveforms at abutment A1 were estimated using the finite difference method. Linear dynamic analysis with a three-dimensional finite element model of the bridge structure-underground interconnected system was performed to examine the effects of long-period pulsive ground motions on the coupled responses of essential structural components: superstructure, rubber bearings, abutments, piers, foundations and underground.
。本研究旨在阐明长周期桥梁系统——2016年熊本地震中受损的大树畑桥——在长周期脉冲地震动和地表断层位移共同作用下的破坏机制。利用有限差分法估计了A1桥台处目标桥的特定位置波形。利用三维有限元模型对桥梁结构-地下互联系统进行了线性动力分析,研究了长周期脉冲地震动对上部结构、橡胶支座、桥台、桥墩、基础和地下等主要结构部件耦合响应的影响。
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引用次数: 0
Numerical study on the hydrate-rich sediment behaviour during depressurization 减压过程中富水合沉积特性的数值研究
S. Wani, R. Samala, R. Kandasami, A. Chaudhuri
. Exploratory studies have been carried out to identify the potential natural gas hydrate reserves for commercially producing gas. While extracting the gas from the hydrate-bearing sediments using various dissociation techniques, there will be a significant loss of strength in these sediments. It is well known that the behavior of gas hydrate sediments is governed by Thermo Hydro Mechanical Chemical – THMC coupled process during the gas extraction. Thus, in this study, in order to understand the influence of depressurization at the well-bore and the permeability of the hydrate reservoir on the sediment deformation characteristics, a 2D (plane strain condition) hydrate reservoir is simulated (using a multiphase numerical schema). From the study, it is observed that the flow response, i.e., the rate of change of gas pressure near the well-bore, decreases with the increase in the duration of the extraction. The maximum settlement occurs for reservoirs having low well-bore pressure (higher amount of depressurization) and high intrinsic permeability. Additionally, these same reservoir conditions also lead to maximum cumulative gas production. Thus, the continuous gas
. 已经开展了勘探研究,以确定潜在的天然气水合物储量,用于商业生产天然气。当使用各种分离技术从含水合物沉积物中提取气体时,这些沉积物中会有明显的强度损失。众所周知,天然气水合物沉积物在抽提过程中的行为受热-水-机械-化学- THMC耦合过程的支配。因此,为了了解井内降压和水合物储层渗透率对沉积物变形特征的影响,本研究对二维(平面应变条件)水合物储层进行了模拟(采用多相数值模式)。从研究中可以观察到,随着抽采时间的延长,流动响应,即井筒附近气体压力的变化率减小。最大沉降发生在低井筒压力(降压量较大)和高固有渗透率的储层。此外,这些相同的储层条件也会导致最大的累积产气量。因此,连续的气体
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引用次数: 1
A wavelet-based three-dimensional Convolutional Neural Network for superresolution of turbulent vorticity 湍流涡度超分辨的小波三维卷积神经网络
T. Asaka, K. Yoshimatsu, K. Schneider
. We develop a wavelet-based three-dimensional convolutional neural network (WCNN3d) for superresolution of coarse-grained data of homogeneous isotropic turbulence. The turbulent flow data are computed by high resolution direct numerical simulation (DNS), while the coarse-grained data are obtained by applying a Gaussian filter to the DNS data. The CNNs are trained with the DNS data and the coarse-grained data. We compare vorticity- and velocity-based approaches and assess the proposed WCNN3d method in terms of flow visualization, enstrophy spectra and probability density functions. We show that orthogonal wavelets enhance the efficiency of the learning of CNN. of isotropic turbulence in a periodic box and the coarse-grained data are obtained by the application of a Gaussian low-pass filter to the DNS data. We assessed the WCNN3d in terms of 3D visualization of vorticity, PDF of vorticity, and enstrophy spectra. We found that WCNN3d well reproduces vorticity statistics and the positions of the vortices from coarse-grained vorticity fields. For the vorticity-based approach, the use of wavelets enhances deep learning of turbulent flows considered here thanks to the sparsity of the wavelet representation which improves deep learning. For the velocity-based approach, we showed that weighting the wavelet coefficients of velocity, which yields velocity gradient information due to norm equivalence, improves the accuracy and yields results similar to the vorticity-based model. Furthermore, we assessed the divergence issue of the predicted fields and showed that its impact is negligible. We demonstrated the capability to predict a turbulent flow whose Reynolds number is higher than the flows used for the training.
. 我们开发了一种基于小波的三维卷积神经网络(WCNN3d),用于均匀各向同性湍流的粗粒度数据的超分辨率。湍流数据采用高分辨率直接数值模拟(DNS)计算,粗粒度数据采用高斯滤波处理。cnn使用DNS数据和粗粒度数据进行训练。我们比较了基于涡度和速度的方法,并从流动可视化、熵谱和概率密度函数的角度评估了所提出的WCNN3d方法。结果表明,正交小波提高了CNN的学习效率。通过对DNS数据应用高斯低通滤波器,得到了周期盒内各向同性湍流和粗粒度数据。我们从涡度的三维可视化、涡度的PDF和熵谱方面对WCNN3d进行了评估。我们发现WCNN3d很好地再现了粗粒度涡度场的涡度统计和涡度位置。对于基于涡度的方法,由于小波表示的稀疏性提高了深度学习,小波的使用增强了这里考虑的湍流的深度学习。对于基于速度的方法,我们表明,由于范数等效,对速度的小波系数进行加权,从而得到速度梯度信息,提高了精度,并得到与基于涡度的模型相似的结果。此外,我们评估了预测场的散度问题,并表明其影响可以忽略不计。我们演示了预测雷诺数高于用于训练的流的湍流的能力。
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引用次数: 0
Two-dimensional analytical solution for multi-segmented Al/ steel- composite panel-An Aerospace Application 多节段铝/钢复合板的二维解析解——航空航天应用
P. Kumari, V. Kumar
: E-vehicles and light weight structural parts in automotive and aerospace industry has led to design and development of new structures where traditional materials aluminium/steel are joined with composite laminated materials. This approach has led the engineers/researchers to reduce weight and ultimately save fuel consumption and reduce carbon footprints. Moreover, prosthetic limbs are also designed to have varying material along the length for better suitability. The above problems cannot be analysed using functionally graded theories/concepts. In theory, material properties vary linearly, exponentially, or power-law-like along x-values but for the above cases, material property does not follow a particular variation. Further even, it is not always practical to produce or manufacture components having very smooth variations along the length. In an attempt is made to develop the 2D analytical solution for multi-segmented Al/ steel- composite panel under transverse loading. Extended Kantorovich method is used for developing governing equations. Continuity of displacement and stresses are satisfied at interface of each segment. Two segmented panels having aluminium/steel and Gr/Ep equal and unequal segment are considered. The deflection and stresses are compared with the finite element solution and found in good agreement.
汽车和航空航天工业中的电动汽车和轻量化结构部件导致了传统材料铝/钢与复合层压材料结合的新结构的设计和开发。这种方法使工程师/研究人员减轻了重量,最终节省了燃料消耗,减少了碳足迹。此外,假肢也被设计成沿着长度有不同的材料,以更好地适应。以上问题不能用功能分级理论/概念来分析。理论上,材料属性沿着x值呈线性、指数或幂律变化,但对于上述情况,材料属性并不遵循特定的变化。此外,生产或制造沿长度有非常光滑变化的部件并不总是实际的。本文试图建立多节段铝/钢复合材料板在横向载荷作用下的二维解析解。采用扩展Kantorovich方法建立控制方程。在各段界面处,位移和应力均满足连续性。考虑了铝/钢和Gr/Ep相等和不相等分段的两个分段板。将挠度和应力与有限元解进行了比较,发现两者吻合较好。
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引用次数: 0
Towards automated computation with uncertainty estimation for industrial simulation of ship flow 船舶流场工业仿真的不确定性估计自动化计算研究
J. Wackers, G. Deng, C. Raymond, E. Guilmineau, A. Leroyer, P. Queutey, M. Visonneau
. Adaptive grid refinement is tested for routine, automated simulations of ship resistance in calm water. A simulation protocol for these computations is fine-tuned on one test case and then applied unchanged to three different cases. The solutions are numerically accurate and compare well with experiments. Effective numerical uncertainty estimation increases the trustworthiness of the solutions.
. 自适应网格细化测试了常规,自动模拟船舶阻力在平静水域。这些计算的模拟协议在一个测试用例上进行微调,然后不加修改地应用于三个不同的用例。计算结果与实验结果吻合较好。有效的数值不确定性估计增加了解的可信度。
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引用次数: 0
Multi-body Rope Approach for the Form-Finding of Shape Optimized Grid Shell Structures 形状优化网格壳结构的多体绳寻形方法
A. Manuello, J. Melchiorre, L. Sardone, G. Marano
. Over the past decades, different approaches, physical and geometrical, were implemented to identify the optimal shape, reducing the internal stresses, of grid shells and vaults. As far as their original organic shape is concerned, the design of grid shell structures inspired architects and structural engineers worldwide and in any time. The method, here presented, is developed and extended, from its original formulation, employing a self-made code based on the dynamic equilibrium, ensured by the d'Alembert principle, of masses interconnected by rope elements in the space-time domain. The equilibrium corresponding the optimized shape to be defined, is obtained through an iterative process in the falling masses connected by a net for the definition of the "catenary surface" coinciding with the best shape of the shell (form minimizing the bending moment) according to the conditions of zero velocities and accelerations of the nodes. The implementation of the method is realized in MATLAB and set up for Python in an interpreted high-level general-purpose programming language. By the use of this code as well as its object-oriented architecture the MRA Python code will be linked to the Grasshopper environment for the direct visualization of the shapes and their fast-parametrization phase.
. 在过去的几十年里,人们采用了不同的物理和几何方法来确定网格壳和拱顶的最佳形状,减少内应力。就其原始的有机形状而言,网格壳结构的设计启发了世界各地的建筑师和结构工程师。本文提出的方法是在原来的基础上发展和扩展的,采用了一种基于时空域绳单元相互连接的质量的动态平衡的自制代码,该代码由达朗贝尔原理保证。在节点速度和加速度为零的条件下,在定义与壳体最佳形状(弯矩最小的形状)一致的“悬链线面”的下落质量网中,通过迭代过程得到所要定义的最优形状对应的平衡。该方法的实现是在MATLAB中实现的,并以解释性高级通用编程语言Python编写。通过使用此代码及其面向对象的体系结构,MRA Python代码将链接到Grasshopper环境,以直接可视化形状及其快速参数化阶段。
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引用次数: 0
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15th World Congress on Computational Mechanics (WCCM-XV) and 8th Asian Pacific Congress on Computational Mechanics (APCOM-VIII)
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