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  • Open Access


    Investigation of Projectile Impact Behaviors of Graphene Aerogel Using Molecular Dynamics Simulations

    Xinyu Zhang1, Wenjie Xia2, Yang Wang3,4, Liang Wang1,*, Xiaofeng Liu1

    CMES-Computer Modeling in Engineering & Sciences, Vol.139, No.3, pp. 3047-3061, 2024, DOI:10.32604/cmes.2023.046922

    Abstract Graphene aerogel (GA), as a novel solid material, has shown great potential in engineering applications due to its unique mechanical properties. In this study, the mechanical performance of GA under high-velocity projectile impacts is thoroughly investigated using full-atomic molecular dynamics (MD) simulations. The study results show that the porous structure and density are key factors determining the mechanical response of GA under impact loading. Specifically, the impact-induced penetration of the projectile leads to the collapse of the pore structure, causing stretching and subsequent rupture of covalent bonds in graphene sheets. Moreover, the effects of temperature More >

  • Open Access


    Dissolution at a Meniscus-Adhered Nanofiber

    Shihao Tian1,2, Quanzi Yuan1,2,*

    The International Conference on Computational & Experimental Engineering and Sciences, Vol.27, No.4, pp. 1-1, 2023, DOI:10.32604/icces.2023.09327

    Abstract When one soluble fiber is partially merged into liquid, a meniscus forms and the fiber can be dissolved into one pinpoint with curvature. This process has been used in the manufacture of sophisticated pinpoints. However, it is hard to observe the dissolution process in the laboratory and the dissolution mechanisms are still far from being well understood in the nanoscale. Here we utilize molecular dynamics simulations to study the dissolution process of one meniscus-adhered nanofiber. We find that the tip’s curvature radius decreases and then increases, reaching the maximum in the middle state. This state… More >

  • Open Access


    A Four-Site Water Model for Liquid and Supercooled Water Based on Machine Learning: TIP4P-BGWT

    Jian Wang1,*, Yonggang Zheng1, Hongwu Zhang1, Hongfei Ye1

    The International Conference on Computational & Experimental Engineering and Sciences, Vol.27, No.3, pp. 1-1, 2023, DOI:10.32604/icces.2023.09761

    Abstract Water is the most ubiquitous fluid in nature and widely exists in the micro/nanoconfinement of leafstalks, shale, bones, etc. The complex relation of the properties and behaviours of water to the temperature, pressure and confinement size enhances the difficulty in the accurate simulation, such as the supercooled state of pure water below the freezing point. As a powerful tool, molecular dynamics simulation is adequate for investigating the relevant properties and behaviours. However, accurately calculating the physical properties of liquid and supercooled water is quite challenging by molecular simulations owing to limited model parameters. Machine learning… More >

  • Open Access


    Impact Analysis of Microscopic Defect Types on the Macroscopic Crack Propagation in Sintered Silver Nanoparticles

    Zhongqing Zhang1, Bo Wan1,*, Guicui Fu1, Yutai Su2,*, Zhaoxi Wu3, Xiangfen Wang1, Xu Long2

    CMES-Computer Modeling in Engineering & Sciences, Vol.139, No.1, pp. 441-458, 2024, DOI:10.32604/cmes.2023.043616

    Abstract Sintered silver nanoparticles (AgNPs) are widely used in high-power electronics due to their exceptional properties. However, the material reliability is significantly affected by various microscopic defects. In this work, the three primary micro-defect types at potential stress concentrations in sintered AgNPs are identified, categorized, and quantified. Molecular dynamics (MD) simulations are employed to observe the failure evolution of different microscopic defects. The dominant mechanisms responsible for this evolution are dislocation nucleation and dislocation motion. At the same time, this paper clarifies the quantitative relationship between the tensile strain amount and the failure mechanism transitions of More >

  • Open Access


    Self-Driven Droplet on the Bilayer Two-Dimensional Materials and Nanoscale Channel with Controllable Gradient Wettability

    Hongfei Ye1,*, Chenguang Yin1, Jian Wang1, Yonggang Zheng1, Hongwu Zhang1

    The International Conference on Computational & Experimental Engineering and Sciences, Vol.27, No.1, pp. 1-1, 2023, DOI:10.32604/icces.2023.09741

    Abstract The wetting behavior is ubiquitous in natural phenomenon as well as engineering application. As an intrinsic property of solid surface, the wettability with a controllable gradient has been an attractive issue with a wide application in various fields, including microfluidic devices, self-driven transport, biotechnologies, etc. Generally, it often requires elaborate design of microstructure or its response under the electrical, thermal, optical, pH stimuli, etc. However, the relevant complex underlying mechanism makes it difficult to construct quantitative relations between the wettability and the external field for the fine design. In this work, based on the bilayer… More >

  • Open Access


    Uniaxial Compressive Mechanical Properties of Three-Dimensional Graphene: Theoretical Models and Molecular Dynamics Simulations

    Xinliang Li1, Jiangang Guo1,*

    The International Conference on Computational & Experimental Engineering and Sciences, Vol.27, No.1, pp. 1-2, 2023, DOI:10.32604/icces.2023.09484

    Abstract As the first two-dimensional (2D) material discovered in experiments, graphene has attracted increasing attention from the scientific community [1]. And it possesses many superb mechanical, electronic and optical properties [2-4] due to its unique atomic structure. Its Young’s modulus and failure strength are 1TPa and 130GPa [5], respectively. Thus, 2D graphene has been extensively used in nanosensors and nanocomposites [6-8], etc. In order to fabricate graphene-based devices which inherit outstanding properties of 2D graphene, materials scientists are trying to use 2D graphene as building blocks to construct three-dimensional (3D) carbon nanomaterials, such as 3D graphene… More >

  • Open Access


    Molecular Dynamics Simulations of Displacement Cascade near Precipitate in Zirconium Alloys

    Xin Wang1,*, H. Fan1

    The International Conference on Computational & Experimental Engineering and Sciences, Vol.25, No.2, pp. 1-1, 2023, DOI:10.32604/icces.2023.09986

    Abstract Precipitates play an important role in the evolution of irradiation-induced defects and mechanical property of irradiated metals. In this work, the effects of a Zr2Cu precipitate on the production and subsequent evolution of cascade-induced point defects (vacancies and interstitials) in ZrCu alloy were investigated by molecular dynamics simulations at room temperature. The simulation results show that the precipitate increases the number of residual point defects at the end of cascade. However, most of the residual defects reside in the precipitate and near precipitate boundary. In the matrix, more interstitials survive than vacancies. In addition, a… More >

  • Open Access


    Formation of Stacking Fault Pyramid in Zirconium

    Yan liu1, Chuanlong Xu1, Xiaobao Tian1, Wentao Jiang1, Qingyuan Wang1, Haidong Fan1,*

    The International Conference on Computational & Experimental Engineering and Sciences, Vol.25, No.2, pp. 1-1, 2023, DOI:10.32604/icces.2023.09982

    Abstract Zirconium alloys were widely used as fuel cladding in nuclear reactors. Stacking fault pyramid (SFP) is an irradiation-induced defect in zirconium. In this work, the formation process of SFP from a hexagonal vacancy plate on basal plane is studied by molecular dynamics (MD) simulations. The results show that, during the SFP formation from a basal vacancy plate, the dislocation is firstly dissociated into two partial dislocations and . The former one resides on the basal plane, while the latter one glides on the first-order pyramidal plane. The … More >

  • Open Access


    Molecular Dynamics Simulations on the Pyramidal Dislocation Behaviors in Magnesium

    Zikun Li1, Jing Tang1, Xiaobao Tian1, Qingyuan Wang1, Wentao Jiang1, Haidong Fan1,*

    The International Conference on Computational & Experimental Engineering and Sciences, Vol.25, No.2, pp. 1-1, 2023, DOI:10.32604/icces.2023.09968

    Abstract Magnesium is a lightweight structural metal but the industrial application is limited by its poor intrinsic ductility. Pyramidal dislocations are believed to be responsible for the ductility enhancement whereas the dislocation plasticity of magnesium was not well studied, especially the pyramidal dislocations. In this work, molecular dynamics simulations were performed to investigate the pyramidal disloation behaviors including the decomposition of pyramidal dislocations on both pyramidal-I and pyramidal-II planes and the interactions between themselves and other dislocations in Mg. The pyramidal-I dislocations are decomposed into and dislocations under shear stress at 0-400K, which all resideMore >

  • Open Access



    Hong Hua,*, J. N. Chunga,†

    Frontiers in Heat and Mass Transfer, Vol.11, pp. 1-8, 2018, DOI:10.5098/hmt.11.24

    Abstract A new architecture for absorption refrigeration systems (ARSs) that enables a significant enhancement of heat and mass transport processes has been proposed. This enhancement in performance is expected to translate into a significant reduction is size and cost of ARSs. The key innovation in the new approach is the use of ultrathin liquid films constrained by highly permeable nanostructured membranes. This approach enables far greater performance than those in the existing macroscale. For example, in the new absorber design, the thin film of LiBr solution is constrained by hydrophobic porous membranes and the inner wall… More >

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