量子动力学框架在Lennard-Jones团簇结构优化中的应用

Lennad-Jones团簇结构优化是在物理化学和材料科学领域经常遇到的优化问题,由于原子之间的相互作用具有高度的复杂性,因此常用来检验算法性能。量子动力学是一种具有完整数学框架且非常有效的理论模型,量子动力学框架(QDF)已经被证明在复杂问题中具有很强的竞争力。在不引入任何先验知识的基础下,使用QDF在Lennard-Jones团簇结构优化问题中进行求解,探讨QDF在具有高度复杂的解空间的团簇问题中的性能。将QDF与差分进化算法、骨架烟花算法进行对比,比较最低能量、能量分布和时间精度等。实验结果表明,在Lennard-Jones团簇结构优化问题中,可接受时间内QDF取得优于其他两种算法的最低能量。QDF是一种具有潜力的解决框架。

Prediction of the lowest energy configuration for Lennard-Jones clusters

Based on the work of previous researchers, a new unbiased optimization algorithm—the dynamic lattice searching method with two-phase local search and interior operation (DLS-TPIO)—is proposed in this paper. This algorithm is applied to the optimization of Lennard-Jones (LJ) clusters with N=2–650, 660, and 665–680. For each case, the putative global minimum reported in the Cambridge Cluster Database (CCD) is successfully found. Furthermore, for LJ533 and LJ536, the potential energies obtained in this study are superior to the previous best results. In DLS-TPIO, a combination of the interior operation, two-phase local search method and dynamic lattice searching method is adopted. At the initial stage of the optimization, the interior operation reduces the energy of the cluster, and gradually makes the configuration ordered by moving some surface atoms with high potential energy to the interior of the cluster. Meanwhile, the two-phase local search method guides the search to the more promising region of the configuration space. In this way the success rate of the algorithm is significantly increased. At the final stage of the optimization, in order to decrease energy of the cluster further, the positions of surface atoms are further optimized by using the dynamic lattice searching method. In addition, a simple new method to identify the central atom of icosahedral configurations is also presented. DLS-TPIO has higher computing speed and success rates than some well-known unbiased optimization methods in the literature.

Lennard-Jones简单流体的自扩散系数与密度的依赖性研究

基于平衡分子动力学模拟(EMD)的方法计算了Lennard-Jones(LJ)流体的自扩散系数。结合维里定理和能量均分定理分析了体系温度和密度对扩散的影响,并通过分子动力学模拟进行了验证。研究结果表明:原子的有效直径随温度的升高而减小,进而使自扩散系数与温度的2/3次方成正比;在中等温度部分,扩散系数大体上随密度的升高而减小。本文给出了流体自扩散系数与密度依赖关系的具体函数形式,这一函数在约化温度高于1.33,约化分子数密度为0.1194~1.1942的范围内可准确描述LJ流体的自扩散行为;如果约化密度大于1.298,原子扩散行为停止,LJ流体发生玻璃化改变。

基于Blending-Clustering集成学习的大坝变形预测模型

【目的】变形是反映大坝结构性态最直观的效应量,构建科学合理的变形预测模型是保障大坝安全健康运行的重要手段。针对传统大坝变形预测模型预测精度低、误报率高等问题导致的错误报警现象,【方法】选取不同预测模型和聚类算法集成,构建了一种Blending-Clustering集成学习的大坝变形预测模型,该模型以Blending对单一预测模型集成提升预测精度为核心,并通过Clustering聚类优选预测值改善模型稳定性。以新疆某面板堆石坝变形监测数据为实例分析,通过多模型预测性能比较,对所提出模型的预测精度和稳定性进行全面评估。【结果】结果显示:Blending-Clustering模型将预测模型和聚类算法集成,均方根误差(RMSE)和归一化平均百分比误差(nMAPE)明显降低,模型的预测精度得到显著提高;回归相关系数(R~2)得到提升,模型具备更强的拟合能力;在面板堆石坝上22个测点变形数据集上的预测评价指标波动范围更小,模型的泛化性和稳定性得到有效增强。【结论】结果表明:Blending-Clustering集成预测模型对于预测精度、泛化性和稳定性均有明显提升,在实际工程具有一定的应用价值。

Clustered张拉整体结构的动力学建模

针对clustered张拉整体结构,提出了一种基于任意拉格朗日-欧拉(arbitrary Lagrangian-Eulerian, ALE)法的多体动力学模型。相较于传统的拉格朗日法模型,该研究中的模型具有更为简单的运动学约束。首先,引入了一种ALE时变长度索单元,其网格节点与物质点可以独立运动,提供了一种自然的方式描述结构中运动的滑轮和滑动绳索;其次,利用达朗贝尔原理,推导了该单元的广义力向量并计算了相应的雅可比矩阵;然后,建立了张拉整体系统的动力学方程,并利用广义α算法对其进行求解,选取节点的全局位置坐标和物质坐标作为广义坐标,其中全局位置坐标可以被不同物体共享,以减少动力学方程的自由度数和消除物体间的约束;最后,展示了一个数值算例,10层可折叠张拉整体塔架,对其折叠过程进行了准静态和动力学仿真,验证了模型的有效性。所提出的模型和算法可为clustered张拉整体结构的设计提供理论指导,具有工程意义。

Formation and transformation of metastable LPSO building blocks clusters in Mg-Gd-Y-Zn-Zr alloys by spinodal decomposition and heterogeneous nucleation

To study the formation and transformation mechanism of long-period stacked ordered(LPSO)structures,a systematic atomic scale analysis was conducted for the structural evolution of long-period stacked ordered(LPSO)structures in the Mg-Gd-Y-Zn-Zr alloy annealed at 300℃~500℃.Various types of metastable LPSO building block clusters were found to exist in alloy structures at different temperatures,which precipitate during the solidification and homogenization process.The stability of Zn/Y clusters is explained by the first principles of density functional theory.The LPSO structure is distinguished by the arrangement of its different Zn/Y enriched LPSO structural units,which comprises local fcc stacking sequences upon a tightly packed plane.The presence of solute atoms causes local lattice distortion,thereby enabling the rearrangement of Mg atoms in the different configurations in the local lattice,and local HCP-FCC transitions occur between Mg and Zn atoms occupying the nearest neighbor positions.This finding indicates that LPSO structures can generate necessary Schockley partial dislocations on specific slip surfaces,providing direct evidence of the transition from 18R to 14H.Growth of the LPSO,devoid of any defects and non-coherent interfaces,was observed separately from other precipitated phases.As a result,the precipitation sequence of LPSO in the solidification stage was as follows:Zn/Ycluster+Mg layers→various metastable LPSO building block clusters→18R/24R LPSO;whereas the precipitation sequence of LPSO during homogenization treatment was observed to be as follows:18R LPSO→various metastable LPSO building block clusters→14H LPSO.Of these,14H LPSO was found to be the most thermodynamically stable structure.

基于Windows Server Failover Cluster的Apache故障转移集群应用实践

在当前互联网时代,Web应用程序的高可用性和可靠性是确保业务持续运行的关键因素。针对Apache Web服务器,介绍了利用Windows Server 2019 Failover Cluster构建Apache故障转移集群的实践方案。通过配置两个节点的故障转移集群,当某个节点发生故障时,Apache服务将自动在另一个节点上重新启动,从而最大程度地减少系统中断的时间,提高Web应用的可用性。详细阐述了集群搭建的具体步骤、配置要点、集群验证方法以及运行时的监控与维护方法,为构建高可用Apache Web服务器提供一种实用的解决方案。

Deep Learning and Tensor-Based Multiple Clustering Approaches for Cyber-Physical-Social Applications

The study delves into the expanding role of network platforms in our daily lives, encompassing various mediums like blogs, forums, online chats, and prominent social media platforms such as Facebook, Twitter, and Instagram. While these platforms offer avenues for self-expression and community support, they concurrently harbor negative impacts, fostering antisocial behaviors like phishing, impersonation, hate speech, cyberbullying, cyberstalking, cyberterrorism, fake news propagation, spamming, and fraud. Notably, individuals also leverage these platforms to connect with authorities and seek aid during disasters. The overarching objective of this research is to address the dual nature of network platforms by proposing innovative methodologies aimed at enhancing their positive aspects and mitigating their negative repercussions. To achieve this, the study introduces a weight learning method grounded in multi-linear attribute ranking. This approach serves to evaluate the significance of attribute combinations across all feature spaces. Additionally, a novel clustering method based on tensors is proposed to elevate the quality of clustering while effectively distinguishing selected features. The methodology incorporates a weighted average similarity matrix and optionally integrates weighted Euclidean distance, contributing to a more nuanced understanding of attribute importance. The analysis of the proposed methods yields significant findings. The weight learning method proves instrumental in discerning the importance of attribute combinations, shedding light on key aspects within feature spaces. Simultaneously, the clustering method based on tensors exhibits improved efficacy in enhancing clustering quality and feature distinction. This not only advances our understanding of attribute importance but also paves the way for more nuanced data analysis methodologies. In conclusion, this research underscores the pivotal role of network platforms in contemporary society, emphasizing their potential for both positive contributions and adverse consequences. The proposed methodologies offer novel approaches to address these dualities, providing a foundation for future research and practical applications. Ultimately, this study contributes to the ongoing discourse on optimizing the utility of network platforms while minimizing their negative impacts.

Falcon Optimization Algorithm-Based Energy Efficient Communication Protocol for Cluster-Based Vehicular Networks

Rapid development in Information Technology(IT)has allowed several novel application regions like large outdoor vehicular networks for Vehicle-to-Vehicle(V2V)transmission.Vehicular networks give a safe and more effective driving experience by presenting time-sensitive and location-aware data.The communication occurs directly between V2V and Base Station(BS)units such as the Road Side Unit(RSU),named as a Vehicle to Infrastructure(V2I).However,the frequent topology alterations in VANETs generate several problems with data transmission as the vehicle velocity differs with time.Therefore,the scheme of an effectual routing protocol for reliable and stable communications is significant.Current research demonstrates that clustering is an intelligent method for effectual routing in a mobile environment.Therefore,this article presents a Falcon Optimization Algorithm-based Energy Efficient Communication Protocol for Cluster-based Routing(FOA-EECPCR)technique in VANETS.The FOA-EECPCR technique intends to group the vehicles and determine the shortest route in the VANET.To accomplish this,the FOA-EECPCR technique initially clusters the vehicles using FOA with fitness functions comprising energy,distance,and trust level.For the routing process,the Sparrow Search Algorithm(SSA)is derived with a fitness function that encompasses two variables,namely,energy and distance.A series of experiments have been conducted to exhibit the enhanced performance of the FOA-EECPCR method.The experimental outcomes demonstrate the enhanced performance of the FOA-EECPCR approach over other current methods.

Unsaturated bi-heterometal clusters in metal-vacancy sites of 2D MoS2 for efficient hydrogen evolution

The valence states and coordination structures of doped heterometal atoms in two-dimensional(2D)nanomaterials lack predictable regulation strategies.Hence,a robust method is proposed to form unsaturated heteroatom clusters via the metal-vacancy restraint mechanism,which can precisely regulate the bonding and valence state of heterometal atoms doped in 2D molybdenum disulfide.The unsaturated valence state of heterometal Pt and Ru cluster atoms form a spatial coordination structure with Pt–S and Ru–O–S as catalytically active sites.Among them,the strong binding energy of negatively charged suspended S and O sites for H+,as well as the weak adsorption of positively charged unsaturated heterometal atoms for H*,reduces the energy barrier of the hydrogen evolution reaction proved by theoretical calculation.Whereupon,the electrocatalytic hydrogen evolution performance is markedly improved by the ensemble effect of unsaturated heterometal atoms and highlighted with an overpotential of 84 mV and Tafel slope of 68.5 mV dec^(−1).In brief,this metal vacancy-induced valence state regulation of heterometal can manipulate the coordination structure and catalytic activity of heterometal atoms doped in the 2D atomic lattice but not limited to 2D nanomaterials.

Effects of interstitial cluster mobility on dislocation loops evolution under irradiation of austenitic steel

The evolution of dislocation loops in austenitic steels irradiated with Fe^(+)is investigated using cluster dynamics(CD)simulations by developing a CD model.The CD predictions are compared with experimental results in the literature.The number density and average diameter of the dislocation loops obtained from the CD simulations are in good agreement with the experimental data obtained from transmission electron microscopy(TEM)observations of Fe~+-irradiated Solution Annealed 304,Cold Worked 316,and HR3 austenitic steels in the literature.The CD simulation results demonstrate that the diffusion of in-cascade interstitial clusters plays a major role in the dislocation loop density and dislocation loop growth;in particular,for the HR3 austenitic steel,the CD model has verified the effect of temperature on the density and size of the dislocation loops.

Engineering of oxygen vacancy and bismuth cluster assisted ultrathin Bi_(12)O_(17)Cl_(2)nanosheets with efficient and selective photoreduction of CO_(2)to CO

The photocatalytic conversion of CO_(2)into solar‐powered fuels is viewed as a forward‐looking strategy to address energy scarcity and global warming.This work demonstrated the selective photoreduction of CO_(2)to CO using ultrathin Bi_(12)O_(17)Cl_(2)nanosheets decorated with hydrothermally synthesized bismuth clusters and oxygen vacancies(OVs).The characterizations revealed that the coexistences of OVs and Bi clusters generated in situ contributed to the high efficiency of CO_(2)–CO conversion(64.3μmol g^(−1)h^(−1))and perfect selectivity.The OVs on the facet(001)of the ultrathin Bi_(12)O_(17)Cl_(2)nanosheets serve as sites for CO_(2)adsorption and activation sites,capturing photoexcited electrons and prolonging light absorption due to defect states.In addition,the Bi‐cluster generated in situ offers the ability to trap holes and the surface plasmonic resonance effect.This study offers great potential for the construction of semiconductor hybrids as multiphotocatalysts,capable of being used for the elimination and conversion of CO_(2)in terms of energy and environment.

Weak Merging Scenario of CLASH Cluster A209

We study the structural and dynamical properties of A209 based on Chandra and XMM-Newton observations.We obtain detailed temperature,pressure,and entropy maps with the contour binning method,and find a hot region in the NW direction.The X-ray brightness residual map and corresponding temperature profiles reveal a possible shock front in the NW direction and a cold front feature in the SE direction.Combined with the galaxy luminosity density map we propose a weak merger scenario.A young sub-cluster passing from the SE to NW direction could explain the optical subpeak,the intracluster medium temperature map,the X-ray surface brightness excess,and the X-ray peak offset together.

A Shared Natural Neighbors Based-Hierarchical Clustering Algorithm for Discovering Arbitrary-Shaped Clusters

In clustering algorithms,the selection of neighbors significantly affects the quality of the final clustering results.While various neighbor relationships exist,such as K-nearest neighbors,natural neighbors,and shared neighbors,most neighbor relationships can only handle single structural relationships,and the identification accuracy is low for datasets with multiple structures.In life,people’s first instinct for complex things is to divide them into multiple parts to complete.Partitioning the dataset into more sub-graphs is a good idea approach to identifying complex structures.Taking inspiration from this,we propose a novel neighbor method:Shared Natural Neighbors(SNaN).To demonstrate the superiority of this neighbor method,we propose a shared natural neighbors-based hierarchical clustering algorithm for discovering arbitrary-shaped clusters(HC-SNaN).Our algorithm excels in identifying both spherical clusters and manifold clusters.Tested on synthetic datasets and real-world datasets,HC-SNaN demonstrates significant advantages over existing clustering algorithms,particularly when dealing with datasets containing arbitrary shapes.

系列势阱深度下二元Lennard-Jones液体的径向分布函数

径向分布函数是一个描述液体和非晶体结构的重要物理量,运用分子动力学模拟方法对二元Lennard-Jones液体在系列势阱深度下的径向分布函数进行了研究.结果表明,随着两类原子势阱深度比值k的增大,所有原子的总的径向分布函数的第一峰值、第一谷值以及第二峰值基本不变;但是同类原子的径向分布函数和异类原子径向分布函数的特征却随k出现了变化,并表现出不同于一般径向分布函数特征的情况.最后,结合体系的瞬态图像,对径向分布函数的变化原因进行了解释.

Multiscale and Auto-Tuned Semi-Supervised Deep Subspace Clustering and Its Application in Brain Tumor Clustering

In this paper,we introduce a novel Multi-scale and Auto-tuned Semi-supervised Deep Subspace Clustering(MAS-DSC)algorithm,aimed at addressing the challenges of deep subspace clustering in high-dimensional real-world data,particularly in the field of medical imaging.Traditional deep subspace clustering algorithms,which are mostly unsupervised,are limited in their ability to effectively utilize the inherent prior knowledge in medical images.Our MAS-DSC algorithm incorporates a semi-supervised learning framework that uses a small amount of labeled data to guide the clustering process,thereby enhancing the discriminative power of the feature representations.Additionally,the multi-scale feature extraction mechanism is designed to adapt to the complexity of medical imaging data,resulting in more accurate clustering performance.To address the difficulty of hyperparameter selection in deep subspace clustering,this paper employs a Bayesian optimization algorithm for adaptive tuning of hyperparameters related to subspace clustering,prior knowledge constraints,and model loss weights.Extensive experiments on standard clustering datasets,including ORL,Coil20,and Coil100,validate the effectiveness of the MAS-DSC algorithm.The results show that with its multi-scale network structure and Bayesian hyperparameter optimization,MAS-DSC achieves excellent clustering results on these datasets.Furthermore,tests on a brain tumor dataset demonstrate the robustness of the algorithm and its ability to leverage prior knowledge for efficient feature extraction and enhanced clustering performance within a semi-supervised learning framework.

Knowledge-Driven Possibilistic Clustering with Automatic Cluster Elimination

Traditional Fuzzy C-Means(FCM)and Possibilistic C-Means(PCM)clustering algorithms are data-driven,and their objective function minimization process is based on the available numeric data.Recently,knowledge hints have been introduced to formknowledge-driven clustering algorithms,which reveal a data structure that considers not only the relationships between data but also the compatibility with knowledge hints.However,these algorithms cannot produce the optimal number of clusters by the clustering algorithm itself;they require the assistance of evaluation indices.Moreover,knowledge hints are usually used as part of the data structure(directly replacing some clustering centers),which severely limits the flexibility of the algorithm and can lead to knowledgemisguidance.To solve this problem,this study designs a newknowledge-driven clustering algorithmcalled the PCM clusteringwith High-density Points(HP-PCM),in which domain knowledge is represented in the form of so-called high-density points.First,a newdatadensitycalculation function is proposed.The Density Knowledge Points Extraction(DKPE)method is established to filter out high-density points from the dataset to form knowledge hints.Then,these hints are incorporated into the PCM objective function so that the clustering algorithm is guided by high-density points to discover the natural data structure.Finally,the initial number of clusters is set to be greater than the true one based on the number of knowledge hints.Then,the HP-PCM algorithm automatically determines the final number of clusters during the clustering process by considering the cluster elimination mechanism.Through experimental studies,including some comparative analyses,the results highlight the effectiveness of the proposed algorithm,such as the increased success rate in clustering,the ability to determine the optimal cluster number,and the faster convergence speed.

Fixed-Time Cluster Optimization for Multi-Agent Systems Based on Piecewise Power-Law Design

Dear Editor,This letter focuses on the fixed-time(FXT)cluster optimization problem of first-order multi-agent systems(FOMASs)in an undirected network,in which the optimization objective is the sum of the objective functions of all clusters.A novel piecewise power-law control protocol with cooperative-competition relations is proposed.Furthermore,a sufficient condition is obtained to ensure that the FOMASs achieve the cluster consensus within an FXT.

A novel method for clustering cellular data to improve classification

Many fields,such as neuroscience,are experiencing the vast prolife ration of cellular data,underscoring the need fo r organizing and interpreting large datasets.A popular approach partitions data into manageable subsets via hierarchical clustering,but objective methods to determine the appropriate classification granularity are missing.We recently introduced a technique to systematically identify when to stop subdividing clusters based on the fundamental principle that cells must differ more between than within clusters.Here we present the corresponding protocol to classify cellular datasets by combining datadriven unsupervised hierarchical clustering with statistical testing.These general-purpose functions are applicable to any cellular dataset that can be organized as two-dimensional matrices of numerical values,including molecula r,physiological,and anatomical datasets.We demonstrate the protocol using cellular data from the Janelia MouseLight project to chara cterize morphological aspects of neurons.

Path-Based Clustering Algorithm with High Scalability Using the Combined Behavior of Evolutionary Algorithms

Path-based clustering algorithms typically generate clusters by optimizing a benchmark function.Most optimiza-tion methods in clustering algorithms often offer solutions close to the general optimal value.This study achieves the global optimum value for the criterion function in a shorter time using the minimax distance,Maximum Spanning Tree“MST”,and meta-heuristic algorithms,including Genetic Algorithm“GA”and Particle Swarm Optimization“PSO”.The Fast Path-based Clustering“FPC”algorithm proposed in this paper can find cluster centers correctly in most datasets and quickly perform clustering operations.The FPC does this operation using MST,the minimax distance,and a new hybrid meta-heuristic algorithm in a few rounds of algorithm iterations.This algorithm can achieve the global optimal value,and the main clustering process of the algorithm has a computational complexity of O�k2×n�.However,due to the complexity of the minimum distance algorithm,the total computational complexity is O�n2�.Experimental results of FPC on synthetic datasets with arbitrary shapes demonstrate that the algorithm is resistant to noise and outliers and can correctly identify clusters of varying sizes and numbers.In addition,the FPC requires the number of clusters as the only parameter to perform the clustering process.A comparative analysis of FPC and other clustering algorithms in this domain indicates that FPC exhibits superior speed,stability,and performance.