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 >

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 >

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 >

Ankitkumar Patel¹, Srivathsan Vasudevan^1,*, Satya Bulusu^2,*

CMC-Computers, Materials & Continua, Vol.80, No.3, pp. 3803-3818, 2024, DOI:10.32604/cmc.2024.052851 - 12 September 2024

Abstract Molecular Dynamics (MD) simulation for computing Interatomic Potential (IAP) is a very important High-Performance Computing (HPC) application. MD simulation on particles of experimental relevance takes huge computation time, despite using an expensive high-end server. Heterogeneous computing, a combination of the Field Programmable Gate Array (FPGA) and a computer, is proposed as a solution to compute MD simulation efficiently. In such heterogeneous computation, communication between FPGA and Computer is necessary. One such MD simulation, explained in the paper, is the (Artificial Neural Network) ANN-based IAP computation of gold (Au₁₄₇ & Au₃₀₉) nanoparticles. MD simulation calculates the forces… More >

Haowei Hu^1,2,*, Qi Wang¹, Xinnuo Chen¹, Qin Li³, Mu Du⁴, Dong Niu^5,*

Frontiers in Heat and Mass Transfer, Vol.22, No.4, pp. 1245-1259, 2024, DOI:10.32604/fhmt.2024.054223 - 30 August 2024

Abstract To investigate the microscopic mechanism underlying the influence of surface-chemical gradient on heat and mass recovery, a molecular dynamics model including droplet condensation and transport process has been developed to examine heat and mass recovery performance. This work aimed at identify optimal conditions for enhancing heat and mass recovery through the combination of wettability gradient and nanopore transport. For comprehensive analysis, the structure in the simulation was categorized into three distinct groups: a homogeneous structure, a small wettability gradient, and a large wettability gradient. The homogeneous surface demonstrated low efficiency in heat and mass transfer, More >

Zhenzhen Liu, Hua Zhang^*, Zilong Wang, Yugang Zhao

Frontiers in Heat and Mass Transfer, Vol.22, No.4, pp. 1087-1105, 2024, DOI:10.32604/fhmt.2024.053851 - 30 August 2024

Abstract The exploration of performance and prediction of environmentally friendly refrigerant physical properties represents a critical endeavor. Equilibrium molecular dynamics simulations were employed to investigate the density and transport properties of propane and ethane at ultra-low temperatures under evaporative pressure conditions. The results of the density simulation of the evaporation conditions of the blends proved the validity of the simulation method. Under identical temperature and pressure conditions, increasing the proportion of R170 in the refrigerant blends leads to a density decrease while the temperature range in which the gas-liquid phase transition occurs is lower. The analysis More >

Guochen Xu^*

FDMP-Fluid Dynamics & Materials Processing, Vol.20, No.8, pp. 1915-1924, 2024, DOI:10.32604/fdmp.2024.048337 - 06 August 2024

Abstract Microscopic pore structure in continental shale oil reservoirs is characterized by small pore throats and complex micro-structures. The adsorption behavior of hydrocarbons on the pore walls exhibits unique physical and chemical properties. Therefore, studying the adsorption morphology of hydrocarbon components in nanometer-sized pores and clarifying the exploitation limits of shale oil at the microscopic level are of great practical significance for the efficient development of continental shale oil. In this study, molecular dynamics simulations were employed to investigate the adsorption characteristics of various single-component shale oils in inorganic quartz fissures, and the influence of pore… More >

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 >

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 - 30 December 2023

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 More >