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 >

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 >

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 >

Yan liu¹, Chuanlong Xu¹, Xiaobao Tian¹, Wentao Jiang¹, Qingyuan Wang¹, Haidong Fan^1,*

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 partials on adjacent pyramidal planes… More >

Zikun Li¹, Jing Tang¹, Xiaobao Tian¹, Qingyuan Wang¹, Wentao Jiang¹, Haidong Fan^1,*

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 reside on basal plane.… More >

Hong Hu^a,*, J. N. Chung^a,†

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 of cooling water channel. The… More >