Home / Advanced Search

  • Title/Keywords

  • Author/Affliations

  • Journal

  • Article Type

  • Start Year

  • End Year

Update SearchingClear
  • Articles
  • Online
Search Results (20)
  • 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


    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


    Mechanical Properties of All MoS2 Monolayer Heterostructures: Crack Propagation and Existing Notch Study

    Reza Khademi Zahedi1, Naif Alajlan2, Hooman Khademi Zahedi3, Timon Rabczuk2,*

    CMC-Computers, Materials & Continua, Vol.70, No.3, pp. 4635-4655, 2022, DOI:10.32604/cmc.2022.017682

    Abstract The outstanding thermal, optical, electrical and mechanical properties of molybdenum disolphide (MoS2) heterostructures make them exceptional candidates for an extensive area of applications. Nevertheless, despite considerable technological and academic interest, there is presently a few information regarding the mechanical properties of these novel two-dimensional (2D) materials in the presence of the defects. In this manuscript, we performed extensive molecular dynamics simulations on pre-cracked and pre-notched all-molybdenum disolphide (MoS2) heterostructure systems using ReaxFF force field. Therefore, we study the influence of several central-crack lengths and notch diameters on the mechanical response of 2H phase, 1T phase and… More >

  • Open Access


    Molecular Dynamics Simulations for Anisotropic Thermal Conductivity of Borophene

    Yue Jia1, Chun Li1, *, Jinwu Jiang2, Ning Wei3, Yang Chen4, Yongjie Jessica Zhang5

    CMC-Computers, Materials & Continua, Vol.63, No.2, pp. 813-823, 2020, DOI:10.32604/cmc.2020.07801

    Abstract The present work carries out molecular dynamics simulations to compute the thermal conductivity of the borophene nanoribbon and the borophene nanotube using the Muller-Plathe approach. We investigate the thermal conductivity of the armchair and zigzag borophenes, and show the strong anisotropic thermal conductivity property of borophene. We compare results of the borophene nanoribbon and the borophene nanotube, and find the thermal conductivity of the borophene is orientation dependent. The thermal conductivity of the borophene does not vary as changing the width of the borophene nanoribbon and the perimeter of the borophene nanotube. In addition, the More >

  • Open Access


    Mechanical Strength and Structural Basis of β2 Integrin to Mediate Neutrophil Accumulation on Liver Sinusoidal Endothelial Cells: A Study Using Atomic Force Microscopy and Molecular Dynamics Simulations

    Ning Li1, 2, 3, Xiao Zhang1, 2, Peiwen Li1, 2, Hao Yang1, 2, Chunfang Tong1, 2, Shouqin Lü1, 2, Yan Zhang1, 2, Zhiyi Ye3, Jun Pan3, *, Mian Long1, 2, *

    CMES-Computer Modeling in Engineering & Sciences, Vol.116, No.2, pp. 263-279, 2018, DOI:10.31614/cmes.2018.04079

    Abstract Neutrophil (PMN) accumulation on liver sinusoidal endothelial cells (LSECs) is crucial to pathogen clearance and tissue damage in the liver sinusoids and controlled by a series of adhesion molecules expressed on the surface of PMNs and LSECs. The role of lymphocyte function-associated antigen-1 (LFA-1) and macrophage-1 antigen (Mac-1) in this process is still contentious. Here we compared the dynamic force spectra of the binding of β2 integrin to intercellular adhesion molecule-1 (ICAM-1) on LSECs using atomic force microscopy (AFM) and performed free and steered molecular dynamics (MD) simulations to analyze their structural bases of LFA-1-… More >

Displaying 1-10 on page 1 of 20. Per Page