Shihao Zhu¹, Fanshun Meng¹, Shihao Zhang¹, Shigenobu Ogata^1,*

The International Conference on Computational & Experimental Engineering and Sciences, Vol.31, No.4, pp. 1-1, 2024, DOI:10.32604/icces.2024.012058

Abstract Hydrogen dissolves in most metallic materials and causes hydrogen embrittlement (HE). This is particularly relevant to iron, a widely used material in engineering applications, which can degrade when exposed to high-pressure hydrogen gas under high temperature. As the hydrogen concentration is a primary factor controls defects properties in metals [1], it is crucial to understand the hydrogen solubility under high H2 pressure, but this aspect remains unclear. At low H2 pressures, the solubility of hydrogen can be predicted using Sieverts’ law [2], which states that the solubility increases proportionally to the square root of H2… More >

Jiaming Zhan^1,*

The International Conference on Computational & Experimental Engineering and Sciences, Vol.31, No.4, pp. 1-1, 2024, DOI:10.32604/icces.2024.011189

Abstract Calcium fluoride (CaF₂) exhibits excellent optical properties, making it a promising candidate for preparing optical components. The actual applications underscore the importance of enhancing the ductile machining of such a difficult-to-machine material. This study starts by investigating the influence of thermal gradient fields on the mechanical behaviors of CaF₂ single crystal experimentally and theoretically, revealing the potential deformation mechanisms under various thermal additions. On this basis, a novel laser-assisted machining (LAM) scheme was proposed to enhance the deformability and machinability of CaF₂ single crystal by tailoring local thermal fields. The laser heating spot within the work material… More >

Ken-ichi Saitoh^1,*, Makoto Watanabe²

The International Conference on Computational & Experimental Engineering and Sciences, Vol.31, No.3, pp. 1-1, 2024, DOI:10.32604/icces.2024.012624

Abstract Natural nanofibers, e.g., cellulose nanofiber (CNF) of plant, collagen fibril in human body and fibroin fiber in spider silk, show interesting and distinctive atomistic mechanisms in deformation under mechanical loading as well as exhibition of extraordinary strength. These fibers are comprising more larger bulk and wire materials by constructing structural hierarchy. However, the initiation of unique behavior of these materials largely originates from atomic-scale and chemical energetics in loading. Besides, the experimental approach is often difficult and is too limited to reveal the basic mechanism. Therefore, it is crucial to clarify atomic behavior of these… More >

Jiaqin Xu¹, Shuhei Shinzato¹, Shihao Zhang¹, Fan-Shun Meng¹, Shigenobu Ogata^1,*

The International Conference on Computational & Experimental Engineering and Sciences, Vol.31, No.1, pp. 1-2, 2024, DOI:10.32604/icces.2024.011814

Abstract Hydrogen has the potential to be the clean energy solution to achieve the sustainable development goals (SDGs). However, from preparation to utilization, the hydrogen embrittlement can not be neglected. Hydrogen embrittlement occurs as a result of hydrogen affecting dislocations motion and cracks opening. Dislocation motion in hydrogen environment has not been clarified although several mechanisms have been proposed, including the hydrogen enhanced decohesion (HEDE), the hydrogen enhanced macroscopic ductility (HEMP), the hydrogen enhanced local plastic model (HELP), etc. It is essential to comprehend the underlying hydrogen-dislocation interactions that cause embrittlement. Also, dynamics of dislocation motion… More >

Hao Yu^1,*, Mengcheng Huang¹

The International Conference on Computational & Experimental Engineering and Sciences, Vol.30, No.2, pp. 1-1, 2024, DOI:10.32604/icces.2024.011120

Abstract Understanding the competitive adsorption behavior of CO₂ and CH₄ in shale nanopores is crucial for enhancing the recovery of shale gas and sequestration of CO₂, which is determined by both the inherent characteristics of the molecules and external environmental factors such as pore size, temperature, and partial pressures of CO₂ and CH₄. While the competitive adsorption behavior of CO₂/CH₄ has been analyzed by previous studies, a comprehensive understanding from the perspective of molecular kinetic theory and the efficient calculation for competitive adsorption behavior considering various geological situations is still challenging, limited by the huge computation cost of classical… More >

Haitao Hei¹, Jian Wang¹, Yonggang Zheng¹, Hongfei Ye^1,*

The International Conference on Computational & Experimental Engineering and Sciences, Vol.30, No.1, pp. 1-1, 2024, DOI:10.32604/icces.2024.011298

Abstract Micro- and nano-scale collisions are widely involved in molecular movement, drug delivery, the actuation of micro-nano devices, etc. They often exhibit extraordinary behaviour relative to the common macroscopic collisions. A deep understanding on the scale reduction-induced novel collision phenomenon and the related mechanism is rather crucial. In this work, the comprehensive impact behaviour of metal projectiles on graphene is investigated on the basis of molecular dynamics simulations. It is found that besides the common penetration and rebound behaviours, the impacting metal projectile can also be captured by the ultrasoft two-dimensional materials, i.e., the adhesion behaviour.… More >

Chaofan Yao, Huanhuan Cao, Zhanyuan Xu^*, Lichun Bai^*

CMES-Computer Modeling in Engineering & Sciences, Vol.141, No.3, pp. 2107-2119, 2024, DOI:10.32604/cmes.2024.055743 - 31 October 2024

Abstract Shear deformation mechanisms of diamond-like carbon (DLC) are commonly unclear since its thickness of several micrometers limits the detailed analysis of its microstructural evolution and mechanical performance, which further influences the improvement of the friction and wear performance of DLC. This study aims to investigate this issue utilizing molecular dynamics simulation and machine learning (ML) techniques. It is indicated that the changes in the mechanical properties of DLC are mainly due to the expansion and reduction of sp³ networks, causing the stick-slip patterns in shear force. In addition, cluster analysis showed that the sp²-sp³ transitions arise… More >

Chentong Zhao¹, Jiming Zhou^1,2,*, Xujiang Chao^1,3, Su Wang¹, Lehua Qi^1,2

CMES-Computer Modeling in Engineering & Sciences, Vol.141, No.3, pp. 2453-2469, 2024, DOI:10.32604/cmes.2024.052723 - 31 October 2024

Abstract The mechanical properties of graphene reinforced composites are often hampered by challenges related to the dispersion and aggregation of graphene within the matrix. This paper explores the mechanism of cooling rate, process temperature, and process pressure’s influence on the agglomeration behavior of graphene and the tensile response of composites from a computer simulation technology, namely molecular dynamics. Our findings reveal that the cooling rate exerts minimal influence on the tensile response of composites. Conversely, processing temperature significantly affects the degree of graphene aggregation, with higher temperatures leading to the formation of larger-sized graphene clusters. In More >

Jian Wang^1,*, Haitao Hei¹, Yonggang Zheng¹, Hongwu Zhang¹, Hongfei Ye¹

The International Conference on Computational & Experimental Engineering and Sciences, Vol.29, No.3, pp. 1-2, 2024, DOI:10.32604/icces.2024.010916

Abstract Icing is a ubiquitous phenomenon in nature and widely observed in the micro/nanoconfinement, e.g., two-dimensional ice growth on Au surface, nanoconfinement-induced phase change, nanodroplet freezing on surface, etc. These complicated and abstruse processes and behaviours demand deep understanding from the microscale level by the aid of molecular dynamics (MD) simulation [1]. However, it is still a great challenge to accurately describe the ice and liquid water simultaneously with the present water models [1,2]. In response to this, we propose a series-parallel machine learning (ML) approach consisting of classification back-propagation neural network (BPNN), parallel regression BPNNs… More >

Qiang Ma^1,2,3, Tuan Tran^2,*, Xiaodong Wang^1,*

The International Conference on Computational & Experimental Engineering and Sciences, Vol.29, No.4, pp. 1-2, 2024, DOI:10.32604/icces.2024.011051

Abstract Controlling dynamics of impacting droplets on meshes is significantly important, which attracted a lot of attention because of its great potential applications in liquid separation, self-cleaning, and water harvesting [1-3], yet the underlying physical mechanisms are not entirely revealed. Here, the impact dynamics of a nanodroplet on mesh surfaces with different wettability are studied through molecular dynamics (MD) simulations. Due to scale effects between the nano and macroscale, the impacting nanodroplets exhibit some unique dynamic characteristics [4-7]. On a superhydrophobic mesh surface, when varying the impact conditions of nanodroplets, different outcomes can occur: (i) at… More >