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Generative AI model trained by molecular dynamics for rapid mechanical design of architected graphene 通过分子动力学训练的人工智能生成模型,用于快速机械设计结构化石墨烯
IF 4.3 3区 工程技术 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-09-10 DOI: 10.1016/j.eml.2024.102230
Milad Masrouri , Kamalendu Paul , Zhao Qin

Generative artificial intelligence (AI) is shown to be a useful tool to automatically learn from existing information and generate new information based on their connections, but its usage for quantitative mechanical research is less understood. Here, we focus on the structure-mechanics relationship of architected graphene as graphene with void defects of specific patterns. We use Molecular Dynamics (MD) to simulate uniaxial tension on architected graphene, extract the von Mises stress field in mechanical loading, and use the results to train a fine-tuned generative AI model through a Low-Rank Adaptation method. This model enables the freely designed architected graphene structures and predicts its associated stress field in uniaxial tension loading through simple descriptive language. We demonstrate that the fine-tuned model can be established with a few training images and can quantitatively predict the stress field for graphene with various defect geometries and distributions not included in the training set. We validate the accuracy of the stress field with MD simulations. Moreover, we illustrate that our generative AI model can predict the stress field from a schematic drawing of the architected graphene through image-to-image generation. These features underscore the promising future for employing advanced generative AI models in end-to-end advanced nanomaterial design and characterization, enabling the creation of functional, structural materials without using complex numerical modeling and data processing.

生成式人工智能(AI)被证明是一种有用的工具,可自动从现有信息中学习,并根据它们之间的联系生成新信息,但人们对其在定量机械研究中的应用了解较少。在这里,我们重点研究了结构化石墨烯的结构-力学关系,即具有特定模式空隙缺陷的石墨烯。我们利用分子动力学(MD)模拟了结构化石墨烯的单轴拉伸,提取了机械加载时的冯米塞斯应力场,并利用结果通过低库自适应方法训练了一个微调生成式人工智能模型。该模型能够自由设计架构石墨烯结构,并通过简单的描述性语言预测其在单轴拉伸负载中的相关应力场。我们证明,微调模型只需少量训练图像即可建立,并能定量预测训练集中未包含的各种缺陷几何形状和分布的石墨烯应力场。我们通过 MD 模拟验证了应力场的准确性。此外,我们还说明,我们的生成式人工智能模型可以通过图像到图像的生成,从架构石墨烯的示意图中预测应力场。这些特点表明,在端到端先进纳米材料设计和表征中采用先进的生成式人工智能模型前景广阔,无需使用复杂的数值建模和数据处理即可创建功能性结构材料。
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引用次数: 0
A phenomenological theory for hydration-induced supercontraction and twist of spider dragline silk 水合诱导蜘蛛拖丝超收缩和扭曲的现象学理论
IF 4.3 3区 工程技术 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-09-10 DOI: 10.1016/j.eml.2024.102232
Lei Liu , Yaping Chen , Jian Lei , Dabiao Liu

Spider dragline silk is one promising material for producing artificial muscles, owing to its remarkable capacity for supercontraction and twist when exposed to high humidity. Based on the hydration absorption equation and the standard reinforcing model, we develop a phenomenological theory for elucidating the hydration-induced supercontraction and twist of spider dragline silk. The theory can reasonably predict the responses of softening, anisotropy, hydration-supercontraction, and twist of spider dragline silk. The theoretical predictions align with the experimental results. This study provides valuable insight into the underlying mechanisms of the hydration-induced deformation of spider dragline silk.

蜘蛛拖丝因其在高湿度条件下具有显著的超收缩和扭曲能力,是一种很有前景的人造肌肉制造材料。基于水合吸收方程和标准加固模型,我们建立了一个现象学理论来阐明水合诱导的蜘蛛拖丝超收缩和扭曲。该理论可以合理地预测蜘蛛拖网丝的软化、各向异性、水合超收缩和扭曲反应。理论预测与实验结果一致。这项研究为了解水合诱导蜘蛛拖丝变形的内在机理提供了宝贵的见解。
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引用次数: 0
Superior damage tolerance observed in interpenetrating phase composites composed of aperiodic lattice structures 在由非周期性晶格结构组成的互穿相复合材料中观察到卓越的耐损伤性
IF 4.3 3区 工程技术 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-09-06 DOI: 10.1016/j.eml.2024.102227
Xinxin Wang , Zhendong Li , Xiao Guo , Xinwei Li , Zhonggang Wang

Interpenetrating Phase Composite (IPC) metamaterials, based on lattice topologies, have garnered significant attention as advanced materials for structural applications. However, conventional IPCs, which rely on periodic lattice unit cells, are prone to catastrophic failure due to their global deformation modes. To overcome this limitation, we present a novel IPC design utilizing aperiodic truss unit cells, inspired by the elusive “Einstein” monotile pattern. Our concept is demonstrated through IPC 3D printed via polymer jetting, using a hard polymer as the lattice filler and a soft polymer as the matrix. The distinctive mechanical properties of IPCs are characterized through single and cyclic quasi-static compression testing. Our findings demonstrate that aperiodic IPCs enable progressive deformation with gradual compression stress plateaus. Additionally, aperiodic IPCs exhibit remarkable damage tolerance, retaining 67.59 % of residual energy absorption and 73.83 % of ultimate strength after multiple cyclic compressions up to 30 % strain. These mechanisms are attributed to the synergistic deformation of interconnected unit cells, which lead to self-adjusting plastic collapse, progressive displacement evolution and delocalized deformation. This aperiodic concept paves the way for developing high-performance cushioning protection materials.

基于晶格拓扑结构的互穿相复合超材料(IPC)作为结构应用领域的先进材料,已经引起了广泛关注。然而,传统的互穿透相复合材料依赖于周期性晶格单元,由于其全局变形模式,很容易发生灾难性故障。为了克服这一局限性,我们从难以捉摸的 "爱因斯坦 "单丝图案中汲取灵感,提出了一种利用非周期性桁架单元格的新型 IPC 设计。我们使用硬聚合物作为晶格填充物,软聚合物作为基体,通过聚合物喷射三维打印出 IPC,从而展示了我们的概念。通过单次和循环准静态压缩测试,对 IPC 的独特机械性能进行了表征。我们的研究结果表明,非周期性 IPC 可实现渐进变形,并逐渐形成压缩应力高原。此外,非周期性 IPC 还具有显著的损伤耐受性,在多次循环压缩(应变高达 30%)后仍能保持 67.59% 的残余能量吸收和 73.83% 的极限强度。这些机制归因于相互连接的单元格的协同变形,从而导致自我调整的塑性塌陷、渐进的位移演化和局部变形。这种非周期性概念为开发高性能缓冲保护材料铺平了道路。
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引用次数: 0
Robust elastic wave sensing system with disordered metasurface and deep learning 利用无序元表面和深度学习的鲁棒弹性波传感系统
IF 4.3 3区 工程技术 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-09-02 DOI: 10.1016/j.eml.2024.102224
Zhongzheng Zhang , Bing Li , Yongbo Li

Elastic wave sensing is a crucial information acquisition technology with extensive applications in structural health monitoring, nondestructive testing, and other fields. However, traditional elastic wave sensing systems face challenges such as poor performance, high power consumption, and limited adaptability in complex environments. Here, a robust elastic wave sensing system integrating disordered metasurface and deep learning is demonstrated, enhancing the sensing performance in the environments with harsh noise or unknown signals. The scheme fully utilizes the complementary advantages of disordered metasurface and deep learning in physical encoding and intelligent decoding respectively. The meticulously designed disordered metasurface efficiently encodes elastic waves, and a single sensor acquires the encoding signals, enabling low-power information acquisition. The deep learning model performs adaptive and rapid intelligent decoding of the encoding signals, achieving efficient and robust information sensing while overcoming the sensing limitations of traditional compressed sensing in complex scenarios with low SNR and unknown signals. A series of experimental results demonstrate that, even under severe noise interference (known signal SNR15dB, unknown signal SNR7dB), the system can sense location information in elastic waves with a millisecond-level sensing speed and an accuracy above 90%. Furthermore, the successful application of the sensing system in vibration-tracking imaging and mechanical reading–writing further validates its practicability and robustness. This work may open up new avenues for the potential application of intelligent sensing in the fields of structural health monitoring, nondestructive testing, and human–machine interaction.

弹性波传感是一种重要的信息采集技术,在结构健康监测、无损检测等领域有着广泛的应用。然而,传统的弹性波传感系统面临着性能差、功耗高、复杂环境适应性有限等挑战。本文展示了一种集成了无序元面和深度学习的鲁棒性弹性波传感系统,可提高在噪声或未知信号恶劣环境下的传感性能。该方案充分发挥了无序元面和深度学习在物理编码和智能解码方面的互补优势。精心设计的无序元面可对弹性波进行高效编码,单个传感器即可获取编码信号,实现低功耗信息采集。深度学习模型对编码信号进行自适应快速智能解码,实现高效、鲁棒的信息感知,同时克服了传统压缩传感在低信噪比、未知信号等复杂场景下的感知局限。一系列实验结果表明,即使在严重的噪声干扰下(已知信号信噪比≥-15dB,未知信号信噪比≥-7dB),系统也能以毫秒级的感知速度感知弹性波中的位置信息,准确率超过 90%。此外,该传感系统在振动跟踪成像和机械读写中的成功应用进一步验证了其实用性和鲁棒性。这项工作为智能传感在结构健康监测、无损检测和人机交互领域的潜在应用开辟了新途径。
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引用次数: 0
Front cover CO1 封面 CO1
IF 4.3 3区 工程技术 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-09-01 DOI: 10.1016/S2352-4316(24)00105-6
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引用次数: 0
Coupled field modeling of thermoresponsive hydrogels with upper/lower critical solution temperature 具有上/下临界溶液温度的热致伸缩性水凝胶的耦合场建模
IF 4.3 3区 工程技术 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-08-27 DOI: 10.1016/j.eml.2024.102222
A. Valverde-González , J. Reinoso , M. Paggi , B. Dortdivanlioglu

An inf–sup stable FE formulation for the thermo-chemo-mechanical simulation of thermoresponsive hydrogels is herein proposed by approximating the displacement field via quadratic shape functions and both the chemical potential (fluid pressure) and the temperature fields by linear functions. The formulation is implemented into a stable thermo-chemo-mechanical user-element subroutine (UEL) in Abaqus, denoted as Q2Q1Q1. The proposed formulation has been validated in relation to thermoresponsive hydrogels to interpret several examples of transient diffusion-driven swelling deformations. First, the upper/lower critical solution temperature behaviors of thermoresponsive hydrogels has been captured, studying several peculiarities comprising the diffusion length influence at the instantaneous loading state and the overlooked influence of the mass flux and the hyperelastic stretching on the temperature field. Subsequently, numerical analysis have been conducted in order to investigate the impact of temperature-dependent swelling ratio on the mechanical behavior of spheres undergoing compression. The accuracy of the proposed formulation has been assessed by numerically replicating the seminal experiments that explore the influence of crosslinking density on the thermally driven swelling of PNIPAAm hydrogels.

本文提出了一种用于热致伸缩性水凝胶热-化学-机械模拟的 inf-sup 稳定 FE 公式,通过二次形状函数近似位移场,通过线性函数近似化学势(流体压力)和温度场。该公式已在 Abaqus 中的一个稳定的热-化学-机械用户元素子程序(UEL)中实现,代号为 Q2Q1Q1。所提出的公式已在热膨胀性水凝胶中得到验证,可用于解释几个瞬态扩散驱动膨胀变形的实例。首先,我们捕捉了热致伸缩性水凝胶的上/下临界溶液温度行为,研究了包括瞬时加载状态下的扩散长度影响以及质量通量和超弹性拉伸对温度场的俯视影响在内的一些特殊性。随后,我们进行了数值分析,以研究随温度变化的溶胀率对球体压缩机械行为的影响。通过数值复制探索交联密度对 PNIPAAm 水凝胶热膨胀影响的开创性实验,评估了所建议配方的准确性。
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引用次数: 0
A physics-informed impact model refined by multi-fidelity transfer learning 通过多保真度迁移学习改进的物理影响模型
IF 4.3 3区 工程技术 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-08-22 DOI: 10.1016/j.eml.2024.102223
Kelsey L. Snapp , Samuel Silverman , Richard Pang , Thomas M. Tiano , Timothy J. Lawton , Emily Whiting , Keith A. Brown

Impact performance is a key consideration when designing objects to be encountered in everyday life. Unfortunately, how a structure absorbs energy during an impact event is difficult to predict using traditional methods, such as finite element analysis, because of the complex interactions during high strain-rate compression. Here, we employ a physics-based model to predict impact performance of structures using a single quasistatic experiment and refine that model using intermediate strain rate and impact testing to account for strain-rate dependent strengthening. This model is trained and evaluated using experiments on additively manufactured generalized cylindrical shells. Using transfer learning, the trained model can predict the performance of a new design using data from a single quasistatic test. To validate the transfer learning model, we extrapolate to new impactor masses, new designs, and a new material. The accuracy of this model allows researchers to quickly screen new designs or leverage pre-existing databases of quasistatic test data. Furthermore, when impact tests are necessary to validate design selection, fewer impact tests are necessary to identify optimal performance.

在设计日常生活中遇到的物体时,冲击性能是一个重要的考虑因素。遗憾的是,由于高应变率压缩过程中存在复杂的相互作用,使用有限元分析等传统方法很难预测结构在冲击事件中如何吸收能量。在此,我们采用了一种基于物理学的模型,利用单一的准静态实验来预测结构的冲击性能,并利用中间应变率和冲击测试来完善该模型,以考虑应变率依赖性强化。通过对加成制造的通用圆柱形壳体进行实验,对该模型进行了训练和评估。通过迁移学习,训练有素的模型可以利用单个准静态试验的数据预测新设计的性能。为了验证迁移学习模型,我们对新的冲击器质量、新设计和新材料进行了推断。该模型的准确性使研究人员能够快速筛选新设计或利用已有的准静态试验数据数据库。此外,当需要进行冲击试验来验证设计选择时,只需进行较少的冲击试验即可确定最佳性能。
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引用次数: 0
Topology optimization with graph neural network enabled regularized thresholding 利用图神经网络正则化阈值进行拓扑优化
IF 4.3 3区 工程技术 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-08-21 DOI: 10.1016/j.eml.2024.102215
Georgios Barkoulis Gavris, Waiching Sun

Topology optimization algorithms often employ a smooth density function to implicitly represent geometries in a discretized domain. While this implicit representation offers great flexibility to parametrize the optimized geometry, it also leads to a transition region. Previous approaches, such as the Solid Isotropic Material Penalty (SIMP) method, have been proposed to modify the objective function aiming to converge toward integer density values and eliminate this non-physical transition region. However, the iterative nature of topology optimization renders this process computationally demanding, emphasizing the importance of achieving fast convergence. Accelerating convergence without significantly compromising the final solution can be challenging. In this work, we introduce a machine learning approach that leverages the message-passing Graph Neural Network (GNN) to eliminate the non-physical transition zone for the topology optimization problems. By representing the optimized structures as weighted graphs, we introduce a generalized filtering algorithm based on the topology of the spatial discretization. As such, the resultant algorithm can be applied to two- and three-dimensional space for both Cartesian (structured grid) and non-Cartesian discretizations (e.g. polygon finite element). The numerical experiments indicate that applying this filter throughout the optimization process may avoid excessive iterations and enable a more efficient optimization procedure.

拓扑优化算法通常采用平滑密度函数来隐式表示离散域中的几何图形。虽然这种隐式表示为优化几何参数化提供了极大的灵活性,但也会导致过渡区域的出现。以往的方法,如固体各向同性材料惩罚(SIMP)方法,都是通过修改目标函数来收敛到整数密度值,并消除这种非物理过渡区域。然而,拓扑优化的迭代性质使这一过程的计算要求很高,这就强调了实现快速收敛的重要性。在不明显影响最终解决方案的前提下加快收敛速度是一项挑战。在这项工作中,我们引入了一种机器学习方法,利用消息传递图神经网络(GNN)消除拓扑优化问题的非物理过渡区。通过将优化结构表示为加权图,我们引入了一种基于空间离散拓扑的通用过滤算法。因此,由此产生的算法可应用于二维和三维空间的笛卡尔(结构网格)和非笛卡尔离散(如多边形有限元)。数值实验表明,在整个优化过程中应用该过滤器可以避免过多的迭代,并使优化程序更加高效。
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引用次数: 0
Making the Cut: End Effects and the Benefits of Slicing 进行切割:切片的最终效果和好处
IF 4.3 3区 工程技术 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-08-13 DOI: 10.1016/j.eml.2024.102221
Bharath Antarvedi Goda , David Labonte , Mattia Bacca

Cutting mechanics in soft solids have been a subject of study for several decades, an interest fuelled by the multitude of its applications, including material testing, manufacturing, and biomedical technology. Wire cutting of a parallelepiped sample is the simplest model system to analyse the cutting resistance of a soft material. However, even for this simple system, the complex failure mechanisms that underpin cutting are still not completely understood. Several models that connect the critical cutting force to the radius of the wire and the key mechanical properties of the cut material have been proposed. An almost ubiquitous simplifying assumption is a state of plane (and anti-plane) strain in the material. In this paper, we show that this assumption can lead to erroneous conclusions because even such a simple cutting problem is essentially three-dimensional. A planar approximation restricts the analysis to the stress distribution in the midplane of the sample. However, through threedimensional finite element modelling, we reveal that the maximal tensile stress – and thus the likely location of cut initiation – is located in the front face of the sample (end effect). Friction reduces the magnitude of this tensile stress, but this detrimental effect can be counteracted by large “slice-to-push” (shear-to-indentation) ratios. The introduction of the “end effect” helps reconcile a recent controversy around the role of friction in wire cutting, for it implies that slicing can indeed reduce required cutting forces, but only if the slice-push ratio and the friction coefficient are sufficiently large.

数十年来,软固体的切割力学一直是研究的主题,其广泛的应用(包括材料测试、制造和生物医学技术)激发了人们的兴趣。平行六面体样品的线切割是分析软材料切割阻力的最简单模型系统。然而,即使是这种简单的系统,人们对支撑切割的复杂失效机制仍不完全了解。已经提出了一些将临界切割力与线材半径和切割材料的关键机械特性联系起来的模型。一个几乎无处不在的简化假设是材料中的平面(和反平面)应变状态。在本文中,我们证明了这一假设会导致错误的结论,因为即使是如此简单的切割问题本质上也是三维的。平面近似将分析限制在样品中平面的应力分布上。然而,通过三维有限元建模,我们发现最大拉伸应力位于试样的前端面(端面效应),因此也可能是切割开始的位置。摩擦会降低拉伸应力的大小,但这一不利影响可以通过较大的 "切片-推动"(剪切-压痕)比率来抵消。末端效应 "的引入有助于调和最近围绕线切割中摩擦作用的争论,因为它意味着切片确实可以降低所需的切割力,但前提是切片推动比和摩擦系数足够大。
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引用次数: 0
Data-driven continuum damage mechanics with built-in physics 数据驱动的连续破坏力学,内置物理特性
IF 4.3 3区 工程技术 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-08-10 DOI: 10.1016/j.eml.2024.102220
Vahidullah Tac , Ellen Kuhl , Adrian Buganza Tepole

Soft materials such as rubbers and soft tissues often undergo large deformations and experience damage degradation that impairs their function. This energy dissipation mechanism can be described in a thermodynamically consistent framework known as continuum damage mechanics. Recently, data-driven methods have been developed to capture complex material behaviors with unmatched accuracy due to the high flexibility of deep learning architectures. Initial efforts focused on hyperelastic materials, and recent advances now offer the ability to satisfy physics constraints such as polyconvexity of the strain energy density function by default. However, modeling inelastic behavior with deep learning architectures and built-in physics has remained challenging. Here we show that neural ordinary differential equations (NODEs), which we used previously to model arbitrary hyperelastic materials with automatic polyconvexity, can be extended to model energy dissipation in a thermodynamically consistent way by introducing an inelastic potential: a monotonic yield function. We demonstrate the inherent flexibility of our network architecture in terms of different damage models proposed in the literature. Our results suggest that our NODEs re-discover the true damage function from synthetic stress-deformation history data. In addition, they can accurately characterize experimental skin and subcutaneous tissue data.

橡胶和软组织等软性材料经常会发生大变形,并出现损伤退化,从而影响其功能。这种能量耗散机制可以在热力学一致的框架中进行描述,即连续损伤力学。最近,由于深度学习架构的高度灵活性,人们开发了数据驱动方法,以无与伦比的精度捕捉复杂的材料行为。最初的努力集中在超弹性材料上,而最近的进步则提供了满足物理约束的能力,例如默认情况下应变能量密度函数的多凸性。然而,利用深度学习架构和内置物理学建模非弹性行为仍然具有挑战性。在这里,我们展示了神经常微分方程(NODEs),我们以前用它来模拟任意超弹性材料,并自动实现多凸性,现在通过引入非弹性势能:单调屈服函数,可以扩展到以热力学一致的方式模拟能量耗散。我们根据文献中提出的不同损伤模型,展示了我们网络架构的内在灵活性。结果表明,我们的 NODE 可以从合成应力-变形历史数据中重新发现真实的损伤函数。此外,它们还能准确描述实验皮肤和皮下组织数据的特征。
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引用次数: 0
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Extreme Mechanics Letters
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