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Properties optimisation of nanostructures via machine learning: Progress and perspective 基于机器学习的纳米结构性能优化:进展与展望
IF 4.2 2区 工程技术 Q1 ENGINEERING, MULTIDISCIPLINARY Pub Date : 2025-02-01 DOI: 10.1016/j.enganabound.2024.106063
Nurul Akmal Che Lah
Nanostructures play a vast role in the current Internet of NanoThings (IoNT) era due to remarkable properties and features that precisely impart their desired application functions in catalysis, energy and other fields. The exploration in understanding their minute features caused by the flexibility of compositional and complex atomic arrangement from the synthesis reaction widely opens for the in-depth discovery of their search space such as particle size, morphology and structures that controlled the characteristics. A wide range of possible compositions and various lattice atomic arrangements combined with small particle size distribution and large surface area create grand challenges to copy/differentiate their corresponding specific properties. Thus, the employment of machine learning (ML)-based strategies using the closed-loop experimental data from the nanostructure synthesis to help navigate and optimise for the large classes of data attributes related to the size, morphology and other properties from the trained model are reviewed. The data attributes are assisted by discussions of the selected case studies from the recent literature that highlight different condition nanostructures. The review concludes with a discussion of perspectives on the major challenges in the implementation of ML data-driven design in the field of nanostructure synthesis.
纳米结构在当前的纳米物联网(IoNT)时代发挥着巨大的作用,由于其显著的性质和特征,精确地赋予其在催化,能源和其他领域所需的应用功能。从合成反应中对其组成的灵活性和复杂的原子排列所引起的微小特征的探索,为深入发现其粒径、形态和结构等控制特征的搜索空间打开了广阔的大门。广泛的可能组成和各种晶格原子排列,结合小颗粒尺寸分布和大表面积,给复制/区分其相应的特定性质带来了巨大的挑战。因此,本文回顾了使用来自纳米结构合成的闭环实验数据的基于机器学习(ML)的策略,以帮助导航和优化与训练模型的大小、形态和其他属性相关的大类数据属性。数据属性是由最近的文献,突出不同条件的纳米结构选定的案例研究的讨论协助。本文最后讨论了在纳米结构合成领域实现机器学习数据驱动设计的主要挑战。
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引用次数: 0
A novel RBF-DDM method for modelling transient droplet spreading in simple oil shear flow 用于模拟简单油液剪切流中瞬态液滴扩散的新型 RBF-DDM 方法
IF 4.2 2区 工程技术 Q1 ENGINEERING, MULTIDISCIPLINARY Pub Date : 2025-02-01 DOI: 10.1016/j.enganabound.2024.106099
Muhamad Dwi Septiyanto, Eko Prasetya Budiana, Syamsul Hadi
This current numerical model of droplet spreading in a simple oil shear flow is assessed using a hybrid combination of the radial basis function (RBF) and domain decomposition method (DDM). The complex interfacial interaction understanding of oil-water is challenging to consider appropriately with the RBF-DDM numerical solution. The governing equations, which consist of the Navier-Stokes equation in primitive variable form, the Cahn-Hilliard equation, and the Poisson equation, are solved using the Radial Basis Function (RBF) method for spatial derivatives and the forward Euler method for time derivatives. This combination of RBF and DDM successfully addressed the complex domain multifluid interaction, with the dense matrix solved in several subdomains. The capillary number (Ca) and initial oil velocity are two independent variables analyzed, with the deformation coefficient serving as the primary dependent variable. The findings reveal that both variables affect the deformation coefficient presented with the deformation based on non-dimensionalization time. As theoretically stated, the interfacial tension is inversely proportional to the Ca, meaning that a possibly high Ca leads to a higher deformation coefficient. To get accurate elaboration, the convergence analysis and statistical model analysis use root mean square divergence (RMSDIV) and root mean square error (RMSE), respectively.
采用径向基函数(RBF)和区域分解法(DDM)的混合组合方法对简单油剪切流中液滴扩散的现有数值模型进行了评估。RBF-DDM数值解对油水复杂界面相互作用的理解具有挑战性。控制方程由原始变量形式的Navier-Stokes方程、Cahn-Hilliard方程和Poisson方程组成,空间导数采用径向基函数(RBF)法,时间导数采用正演欧拉法求解。这种RBF和DDM的结合成功地解决了复杂域多流体相互作用问题,并在多个子域中求解了密集矩阵。毛细管数(Ca)和初始油速为两个自变量,变形系数为主要因变量。结果表明,这两个变量都会影响基于非量纲化时间的变形所呈现的变形系数。从理论上讲,界面张力与Ca成反比,这意味着可能较高的Ca会导致较高的变形系数。为了得到准确的阐述,收敛分析和统计模型分析分别使用均方根散度(RMSDIV)和均方根误差(RMSE)。
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引用次数: 0
A preconditioned 3D multi-domain FMIBEM for near-fault ground motion simulation considering the complete physical process of fault-path-layered sedimentary basin 考虑断径-层状沉积盆地完整物理过程的近断层地震动模拟预处理三维多域FMIBEM
IF 4.2 2区 工程技术 Q1 ENGINEERING, MULTIDISCIPLINARY Pub Date : 2025-02-01 DOI: 10.1016/j.enganabound.2024.106088
Zhongxian Liu , Zhenen Huang , Qinghua Han , Lei Huang
Efficient and precise numerical methods, grounded in physical processes, are crucial for studying ground motion distribution in near-fault complex sites. This study introduces a preconditioned 3D multi-domain fast multipole indirect boundary element method (FMIBEM) that considers complete physical processes, including fault rupture, path propagation, and near-surface complex site response. The computational efficiency of the preconditioned FMIBEM in solving high-frequency ground motions (>3 Hz) is enhanced by over 97 % compared to the regular FMIBEM. Employing preconditioned FMIBEM, we simulate broadband (0–5 Hz) ground motions in near-fault sedimentary basins on a regular workstation, revealing that: (I) sedimentary basins, especially layered ones, significantly amplify near-fault ground motion, with the amplification coefficient of PGA exceeding 5.0; (II) layered sedimentary basins notably increase permanent displacement due to fault slip; (III) sedimentary basins transform unidirectional velocity pulses from fault slip into bidirectional pulses with larger amplitude and longer period.
基于物理过程的高效、精确的数值方法是研究近断层复杂地点地震动分布的关键。本文提出了一种预条件三维多域快速多极间接边界元方法(FMIBEM),该方法考虑了完整的物理过程,包括断层破裂、路径传播和近地表复杂场地响应。与常规FMIBEM相比,预处理FMIBEM在求解高频地面运动(> 3hz)时的计算效率提高了97%以上。利用预处理FMIBEM在常规工作站模拟近断层沉积盆地宽带(0 ~ 5 Hz)地震动,结果表明:(1)沉积盆地尤其是层状沉积盆地对近断层地震动有明显的放大作用,其PGA放大系数超过5.0;(2)层状沉积盆地因断层滑动导致永久位移显著增加;(3)沉积盆地将断层滑动的单向速度脉冲转化为振幅更大、周期更长的双向速度脉冲。
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引用次数: 0
Third-order MFS for solving two-dimensional Stokes flow problems 求解二维Stokes流动问题的三阶MFS
IF 4.2 2区 工程技术 Q1 ENGINEERING, MULTIDISCIPLINARY Pub Date : 2025-02-01 DOI: 10.1016/j.enganabound.2024.106092
Chein-Shan Liu , Chia-Ming Fan , Chung-Lun Kuo
When the two-dimensional (2D) Stokes equations are formulated as two-coupled third-order partial differential equations, we prove two types particular solutions and develop the corresponding meshless third-order method of fundamental solutions (MFS) to solve the Stokes flow problems. The second MFS with more comprehensive bases is more accurate than the first MFS. Some examples are examined to exhibit the performance of the proposed two novel third-order methods of fundamental solutions.
将二维Stokes方程化为两耦合三阶偏微分方程,证明了两类特解,并建立了相应的无网格三阶基本解方法。基于更全面基础的第二次MFS比第一次MFS更准确。通过一些例子来证明所提出的两种新的三阶基本解方法的性能。
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引用次数: 0
Efficient surface reconstruction for SPH method and its application to simulation of solid-solid contact and fluid-rigid body interaction SPH方法的高效表面重构及其在固-固接触和流-刚体相互作用模拟中的应用
IF 4.2 2区 工程技术 Q1 ENGINEERING, MULTIDISCIPLINARY Pub Date : 2025-02-01 DOI: 10.1016/j.enganabound.2024.106086
Yihua Xiao , Duping Zhai , Dongdong Jiang , Jianli Shao
Explicit surface reconstruction is useful for treating challenging boundary-related problems in smoothed particle hydrodynamics (SPH), for example, high-accuracy contact treatment. In this work, an efficient local surface reconstruction method (LSRM) is proposed. It first identifies boundary layer particles and then employs the Delaunay triangulation technique to reconstruct explicit surfaces from the boundary layer particles. The surface reconstruction efficiency of the LSRM is examined by two-dimensional and three-dimensional test cases and compared with that of a global surface reconstruction method (GSRM) proposed previously. Compared with the GSRM, the LSRM shows an increasing advantage in efficiency as the number of particles increases, and its efficiency can be dozens of times higher when the number of particles is large. The LSRM is incorporated into SPH for contact treatment and is used to simulate some typical contact problems. The simulation results show that the LSRM is applicable to solid-solid contact problems involving friction and large deformation and fluid-rigid body interaction problems with complex free surface phenomena. Compared with the GSRM, the LSRM can produce simulation results with similar accuracy and significantly improve the overall efficiency of SPH simulation.
显式表面重构有助于处理平滑粒子流体力学(SPH)中具有挑战性的边界相关问题,例如高精度接触处理。本研究提出了一种高效的局部表面重构方法(LSRM)。它首先识别边界层粒子,然后采用 Delaunay 三角测量技术从边界层粒子重建显式表面。通过二维和三维测试案例检验了 LSRM 的表面重建效率,并与之前提出的全局表面重建方法(GSRM)进行了比较。与 GSRM 相比,LSRM 的效率随着粒子数量的增加而不断提高,当粒子数量较多时,其效率可提高数十倍。将 LSRM 纳入 SPH 进行接触处理,并用于模拟一些典型的接触问题。模拟结果表明,LSRM 适用于涉及摩擦和大变形的固-固接触问题,以及具有复杂自由表面现象的流-刚体相互作用问题。与 GSRM 相比,LSRM 可以得到精度相近的模拟结果,并显著提高 SPH 模拟的整体效率。
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引用次数: 0
The overload phenomenon in dynamic Brazilian disc: Insights from Voronoi-based discontinuous deformation analysis 动态巴西圆盘的过载现象:来自基于voronoi的不连续变形分析的见解
IF 4.2 2区 工程技术 Q1 ENGINEERING, MULTIDISCIPLINARY Pub Date : 2025-02-01 DOI: 10.1016/j.enganabound.2025.106115
Kaiyu Zhang , Feng Liu , Jun Zhu , Xuehua Zhao , Aiming Zhang , Yanbing Zhao , Zijun Hu
The tensile strength of rocks is a critical information in the design of operational blasting and support systems in rock engineering. However, it is important to note that in rock dynamic, the measured tensile strength in the BD test may be higher than the real value due to the overload effect. In this study, the overload effect and dynamic tensile strength correction are investigated by comparing the DDA simulation of BD tensile test with laboratory results from split Hopkinson pressure bar (SHPB) tests. A calibration flow for Voronoi-based DDA is implemented to quantitatively evaluate the dynamic tensile strength properties of rocks. To replicate the rate effect observed in dynamic tensile tests, a modification strategy is proposed, which considers the influence of the loading rate on the strength meso‑parameters. To obtain the accurate dynamic tensile stress of rocks, it is crucial to adjust the dynamic BD tensile stress using the overload correction. Additionally, the failure modes of BD sample shifts as the loading rate increases. Overall, the numerical results demonstrate that the Voronoi-based DDA is a powerful tool for quantitatively analyzing the overload effect in dynamic Brazilian disc and may provide valuable insights into the dynamic fracture mechanism of rock.
岩石的抗拉强度是岩石工程中作业爆破和支护系统设计的重要信息。然而,需要注意的是,在岩石动力学中,由于超载效应,BD试验中测得的抗拉强度可能高于实际值。本研究通过将DDA模拟的BD拉伸试验结果与分离式霍普金森压杆(SHPB)试验结果进行对比,研究了过载效应和动态拉伸强度校正。为定量评价岩石的动态抗拉强度特性,实现了基于voronoi的DDA标定流程。为了复制动态拉伸试验中观察到的速率效应,提出了一种考虑加载速率对强度细观参数影响的修正策略。为了获得准确的岩石动拉应力,利用过载修正对岩石动拉应力进行调整至关重要。此外,随着加载速率的增加,BD试样的破坏模式发生了变化。总体而言,数值结果表明,基于voronoi的DDA是定量分析动态巴西盘过载效应的有力工具,可能为岩石动态破裂机制提供有价值的见解。
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引用次数: 0
A coupled boundary element-finite element solution for pile groups embedded in layered saturated soils under transient loadings 层状饱和土中桩群在瞬态荷载作用下的边界元-有限元耦合解
IF 4.2 2区 工程技术 Q1 ENGINEERING, MULTIDISCIPLINARY Pub Date : 2025-02-01 DOI: 10.1016/j.enganabound.2025.106113
Zhi Yong Ai, Yi Xuan Zhang, Yong Zhi Zhao, Wei Tao Ji
Pile groups in saturated soils frequently encounter transient dynamic loads from earthquakes, waves, and winds. This study uses the coupled boundary element method-finite element method (BEM-FEM) to investigate the transient interaction between pile groups and layered saturated soils. The analytical layer element solution for the stratified saturated soils is used as the kernel function to establish the boundary integral equation of the soils. The pile group is discretized using rod elements on the basis of the finite element theory, and then the dynamic equation of the pile group is constructed. The displacement coordination condition at the pile-soil interface and the boundary condition at the pile cap are introduced to obtain the coupled BEM-FEM equation. The corresponding MATLAB program is developed, whose results are compared with those of numerical simulation by ABAQUS to verify the proposed theory. Further analyses are conducted to discuss the effects of key parameters including the pile-soil stiffness ratio, pile spacing and soil's stratification on the vertical transient response.
饱和土中的桩群经常受到地震、波浪和风的瞬态动力荷载。本文采用边界元法-有限元法(BEM-FEM)耦合分析了桩群与层状饱和土之间的瞬态相互作用。采用分层饱和土的解析层元解作为核函数,建立了分层饱和土的边界积分方程。在有限元理论的基础上,采用杆单元对群桩进行离散,建立群桩的动力方程。引入桩土界面处的位移协调条件和承台处的边界条件,得到了耦合边界元-有限元方程。开发了相应的MATLAB程序,并将其结果与ABAQUS数值模拟结果进行了比较,验证了所提出的理论。进一步分析了桩土刚度比、桩间距、土层分层等关键参数对竖向瞬态响应的影响。
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引用次数: 0
Deep-neural-network-based framework for the accelerating uncertainty quantification of a structural–acoustic fully coupled system in a shallow sea 基于深度神经网络的浅海结构声全耦合系统不确定度加速量化框架
IF 4.2 2区 工程技术 Q1 ENGINEERING, MULTIDISCIPLINARY Pub Date : 2025-02-01 DOI: 10.1016/j.enganabound.2024.106112
Leilei Chen , Qingxiang Pei , Ziheng Fei , Zhongbin Zhou , Zhongming Hu
To systematically quantify certain uncertainties within the vibro-acoustic coupling problems, we propose a framework for sampling the acceleration and uncertainty quantification based on a Deep Neural Network (DNN). Coupling the Finite Element Method (FEM) and Boundary Element Method (BEM) with Catmull–Clark subdivision surfaces to generate samples for DNN training and testing. Constructing various DNN surrogate models with different input dimensions to generate abundant samples for uncertainty quantification. Applying a highly structured neural network Stochastic Differential Equation Network (SDE-Net) for uncertainty quantification using these samples. Numerical examples are implemented to verify the validity and effectiveness of the proposed algorithm. The main results are as follows: The numerical results match well with the analytical results, indicating that the FEM–BEM can accurately solve the fully coupled structural–acoustic system and provide high-quality initial samples for the DNN; The statistical metrics of DNN testing results demonstrate extremely high prediction accuracy; The proposed uncertainty quantification framework offers a time advantage and potential for dealing with more complex physical problems.
为了系统地量化振动声耦合问题中的某些不确定性,我们提出了一个基于深度神经网络(DNN)的加速度采样和不确定性量化框架。将有限元法(FEM)和边界元法(BEM)与Catmull-Clark细分曲面耦合,生成用于深度神经网络训练和测试的样本。构建不同输入维数的DNN代理模型,生成丰富的样本进行不确定度量化。应用高度结构化的神经网络随机微分方程网络(SDE-Net)对这些样本进行不确定性量化。通过数值算例验证了该算法的有效性。主要结果如下:数值结果与解析结果吻合较好,表明有限元-边界元法能够准确求解结构-声全耦合系统,为深度神经网络提供高质量的初始样本;DNN测试结果的统计指标显示了极高的预测精度;所提出的不确定性量化框架为处理更复杂的物理问题提供了时间优势和潜力。
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引用次数: 0
BEM formulation for simulating heat dissipation in microelectronic packaging with point heat sources 点热源微电子封装散热模拟的边界元计算公式
IF 4.2 2区 工程技术 Q1 ENGINEERING, MULTIDISCIPLINARY Pub Date : 2025-02-01 DOI: 10.1016/j.enganabound.2024.106076
V. Gutiérrez-Posada, I. Ubero-Martínez, J. Cifuentes-Rodrǵuez, J. Vallepuga-Espinosa
This work presents a new and robust formulation for studying the effect of point heat sources on three-dimensional thermomechanical contact problems. The aim of this work is to accurately analyze heat dissipation in microchips with known heat sources. To achieve this, the Boundary Element Method (BEM) has been used to calculate the thermomechanical influence coefficients. The traditional BEM has been extended in the proposed formulation to account for the complex interactions between the microchip and heatsink, which result from the inclusion of point heat sources. This includes the effects of microcontacts, microgaps, and thermal contact resistance. To solve the problem’s inherent non-linearity, a dual iterative solution scheme has been proposed. The formulation is validated by a numerical example and is shown to be capable of accurately capturing traction variations in the contact zone and the influence of heat sources on the contact zone temperature. The formulation is then applied to study the thermomechanical behavior of microelectronic packages, particularly those with low heat dissipation, under the influence of simulated point heat sources.
本研究提出了一种新的稳健公式,用于研究点热源对三维热机械接触问题的影响。这项工作的目的是精确分析具有已知热源的微芯片的散热情况。为此,采用了边界元素法(BEM)来计算热机械影响系数。传统的 BEM 已在建议的公式中进行了扩展,以考虑微芯片和散热器之间复杂的相互作用,这是由包含点热源造成的。这包括微接触、微间隙和热接触电阻的影响。为了解决该问题固有的非线性问题,我们提出了一个双迭代求解方案。该方案通过一个数值示例进行了验证,证明能够准确捕捉接触区的牵引力变化以及热源对接触区温度的影响。然后将该公式应用于研究微电子封装,尤其是低散热封装在模拟点热源影响下的热力学行为。
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引用次数: 0
A volume compensation model for multi-resolution moving particle method simulating free-surface flow 多分辨率移动粒子法模拟自由表面流的体积补偿模型
IF 4.2 2区 工程技术 Q1 ENGINEERING, MULTIDISCIPLINARY Pub Date : 2025-02-01 DOI: 10.1016/j.enganabound.2024.106080
Xiaoxing Liu , Kai Wang , Shunhua Chen , Shuai Zhang
This study presents a novel volume compensation model for multi-resolution moving particle method simulating free surface flows. The volume-compensation model is developed to conserve volume when simulating free surface flow using multi-resolution particles, a topic that has been rarely discussed for multi-resolution simulations in previous literature. The free surface is reconstructed by a linear polynomial, enabling the volume of fluid occupied to be easily calculated. Then particles on the free surface are shifted according to the volume change to conserve volume. In the multi-resolution model, the particle size is capable of adapting in an adaptive manner in accordance with its position. In the refined area, the large particles split into four smaller child particles. Child particles near to the large particles are further merged into middle-size particle to avoid the instability caused by the contact of child particles and parent particles. In order to ensure the accuracy of the calculations, the LSMPS framework is employed. A series of numerical tests were conducted to validate the capability of the developed method using multi-resolution particles.
本研究提出了一种用于多分辨率移动粒子法模拟自由表面流的新型体积补偿模型。建立体积补偿模型是为了在使用多分辨率粒子模拟自由表面流动时保护体积,而在以往的文献中很少讨论多分辨率模拟的这一主题。自由表面由线性多项式重构,因此可以轻松计算流体占据的体积。然后,自由表面上的粒子根据体积变化进行移动,以保持体积。在多分辨率模型中,颗粒大小能够根据其位置自适应地调整。在细化区域,大颗粒分裂成四个较小的子颗粒。靠近大颗粒的子颗粒会进一步合并成中等大小的颗粒,以避免子颗粒与母颗粒接触造成的不稳定。为了确保计算的准确性,采用了 LSMPS 框架。为了验证所开发的方法在使用多分辨率粒子时的能力,进行了一系列数值测试。
{"title":"A volume compensation model for multi-resolution moving particle method simulating free-surface flow","authors":"Xiaoxing Liu ,&nbsp;Kai Wang ,&nbsp;Shunhua Chen ,&nbsp;Shuai Zhang","doi":"10.1016/j.enganabound.2024.106080","DOIUrl":"10.1016/j.enganabound.2024.106080","url":null,"abstract":"<div><div>This study presents a novel volume compensation model for multi-resolution moving particle method simulating free surface flows. The volume-compensation model is developed to conserve volume when simulating free surface flow using multi-resolution particles, a topic that has been rarely discussed for multi-resolution simulations in previous literature. The free surface is reconstructed by a linear polynomial, enabling the volume of fluid occupied to be easily calculated. Then particles on the free surface are shifted according to the volume change to conserve volume. In the multi-resolution model, the particle size is capable of adapting in an adaptive manner in accordance with its position. In the refined area, the large particles split into four smaller child particles. Child particles near to the large particles are further merged into middle-size particle to avoid the instability caused by the contact of child particles and parent particles. In order to ensure the accuracy of the calculations, the LSMPS framework is employed. A series of numerical tests were conducted to validate the capability of the developed method using multi-resolution particles.</div></div>","PeriodicalId":51039,"journal":{"name":"Engineering Analysis with Boundary Elements","volume":"171 ","pages":"Article 106080"},"PeriodicalIF":4.2,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142825129","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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Engineering Analysis with Boundary Elements
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