Xinyu Zhang¹, Wenjie Xia², Yang Wang^3,4, Liang Wang^1,*, 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 on the mechanical performance of… More >

Shihao Tian^1,2, Quanzi Yuan^1,2,*

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 is defined as the “Sh… More >

Sheng Qian¹, Qi Tong^1,*

The International Conference on Computational & Experimental Engineering and Sciences, Vol.27, No.3, pp. 1-1, 2023, DOI:10.32604/icces.2023.010116

Abstract Applications such as aircrafts and electronic devices require the noise and vibration reduction without much extra burden, such as extra damping systems. High damping metallic materials that exhibit the ability to dissipate mechanical energy are potential candidates in these application via directly being part of the functional components, such as the frame materials. The energy damping in polycrystalline metals depends on the activities of defects such as dislocation and grain boundary. However, operating defects has the opposite effect on strength and damping capacity. In the quest for high damping metals, maintaining the level of strength is desirable in practice. In… More >

Jian Wang^1,*, 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 (ML) techniques and temperature-dependent parameters… More >

Zhongqing Zhang¹, Bo Wan^1,*, Guicui Fu¹, Yutai Su^2,*, 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 the three defect types by… More >

Surajudeen Sikiru^1,*, Hassan Soleimani², Amir Rostami¹, Mohammed Falalu Hamza^1,3, Lukmon Owolabi Afolabi⁴

FDMP-Fluid Dynamics & Materials Processing, Vol.20, No.1, pp. 31-44, 2024, DOI:10.32604/fdmp.2023.029281

Abstract Determining the adsorption of shale gas on complex surfaces remains a challenge in molecular simulation studies. Difficulties essentially stem from the need to create a realistic shale structure model in terms of mineral heterogeneity and multiplicity. Moreover, precise characterization of the competitive adsorption of hydrogen and methane in shale generally requires the experimental determination of the related adsorptive capacity. In this study, the adsorption of adsorbates, methane (CH₄), and hydrogen (H₂) on heterogeneous shale surface models of Kaolinite, Orthoclase, Muscovite, Mica, C₆₀, and Butane has been simulated in the frame of a molecular dynamic’s numerical technique. The results show that… More >

Dong Li^1,*, Yonggang Zheng¹, Hongwu Zhang¹, Hongfei Ye¹

The International Conference on Computational & Experimental Engineering and Sciences, Vol.27, No.2, pp. 1-1, 2023, DOI:10.32604/icces.2023.09714

Abstract The family of 2D transition-metal oxides and dichalcogenides with 1H phase (1H-MX₂) has sparked great interest from the perspective of basic physics and applied science. Interestingly, their performances could be further regulated and improved through strain engineering. Effective regulation is founded on a wellunderstood mechanical performance, however, the large number of 1H-MX₂ materials has not yet been revealed. Here, a general theoretical model is constructed based on the molecular mechanics, which provides an effective and rapid analytical algorithm for evaluating the mechanical properties of the entire family of 1H-MX₂. The validity of the constructed model is verified by molecular dynamics… More >

Hongfei Ye^1,*, 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 two-dimensional materials, a simple controlling… More >

Xinliang Li¹, Jiangang Guo^1,*

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 networks [9-11]. Nowadays, these 3D… More >

Xin Wang^1,*, 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 defect-free region is seen in… More >