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 - 11 March 2024

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 >

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… 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… 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… 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… 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 … 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… More >

Reza Khademi Zahedi¹, Naif Alajlan², Hooman Khademi Zahedi³, Timon Rabczuk^2,*

CMC-Computers, Materials & Continua, Vol.70, No.3, pp. 4635-4655, 2022, DOI:10.32604/cmc.2022.017682 - 11 October 2021

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 >

Yue Jia¹, Chun Li^{1, *}, 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 - 01 May 2020

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 >

Zhiyi Han¹, Yugai Huang^2,3, Xiaoqiang Xie¹, Ying Mei¹, Bin Gu^1,*

CMC-Computers, Materials & Continua, Vol.59, No.3, pp. 995-1003, 2019, DOI:10.32604/cmc.2019.02181

Abstract In ab initio molecular dynamics (AIMD) simulations of chemical reactions, it is important but difficult to identify the chemical species in the trajectory automatically and quickly. In this paper, based on the chemical graph theory, an algorithm for molecular species identification, according to the molecular coordinates and empirical bond length database, is presented. As an example, the chemical species in condensed glycine at room temperature are investigated with our algorithm in detail. The chemical species, including canonical and zwitterionic glycine, their protonated and de-protonated states, and the free protons, are all identified, counted and recorded correctly. More >