RABIRANJAN MURMU^a,b, DEBASHIS ROY^a, HAREKRUSHNA SUTAR^b

Journal of Polymer Materials, Vol.40, No.3-4, pp. 125-139, 2023, DOI:10.32381/JPM.2023.40.3-4.1

Abstract A one dimensional isothermal model is proposed by modelling the kinetics of methanol transport at anode flow channel (AFC), membrane and cathode catalyst layer of direct methanol fuel cell (DMFC). Analytical model is proposed to predict methanol cross-over rate through the electrolyte membrane and cell performance. The model presented in this paper considered methanol diffusion and electrochemical oxidation at the anode and cathode channels. The analytical solution of the proposed model was simulated in a MATLAB environment to obtain the polarization curve and leakage current. The effect of methanol concentration on cell voltage and leakage 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 >

Jianli Shao^1,2,*, Weidong Wei¹

The International Conference on Computational & Experimental Engineering and Sciences, Vol.26, No.4, pp. 1-1, 2023, DOI:10.32604/icces.2023.09101

Abstract This report mainly introduces our recent research on the shock-induced collapse, migration and coalescence of He bubbles in metal based on atomistic simulations. The He bubble will be compressed to permanent deformation with the finite plastic collapse of metal. Under strong shock, the He bubble can be breakdown by the nano-jet of the metal, but it returns to a reduced sphere in the molten metal after long-time evolution, driven by the He-Al interface energy. Besides, the shock-induced migration of He bubble is revealed, which can be divided into shock acceleration and the following inertial motion. More >

Chuanlong Xu¹, Haidong Fan^1,*

The International Conference on Computational & Experimental Engineering and Sciences, Vol.25, No.3, pp. 1-1, 2023, DOI:10.32604/icces.2023.010110

Abstract Grain boundary (GB) is an important microstructure and plays a vital role in the mechanical properties of polycrystalline materials by GB migration and sliding. In this work, molecular dynamic (MD) simulations were performed to investigate the migration mechanisms of symmetric tilt grain boundaries (STGBs) in magnesium. A total of 15 STGBs with the rotation angle θ from 0° to 90° were studied under a pure shear loading. The results show that the GB migration mechanisms are significantly influenced by the GB structure. For small angle STGBs (θ<28°), the GB migration is mediated … More >

Qishan Huang¹, Haofei Zhou^2,*

The International Conference on Computational & Experimental Engineering and Sciences, Vol.25, No.3, pp. 1-1, 2023, DOI:10.32604/icces.2023.010014

Abstract Nanostructured metals contain vast amount of grain boundaries which are crucial to their mechanical behaviors. The plastic deformation mechanisms mediated by grain boundaries have been attracted increasing attentions in recent years. Our recent studies have been focused on using atomistic simulations to understand the grain boundary mediated plastic deformation mechanisms including deformation twinning initiated by dislocation nucleation from grain boundaries [1], cyclic plastic deformability governed by reversible slip of grain boundary dislocations [2], and extreme shear deformation of nanocrystals induced by twin boundary sliding [3]. We have also proposed a misorientation-dependent model to explain the 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 >

Mao Li¹, 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.2023.09981

Abstract Poor ductility heavily limits the industrial application of magnesium (Mg) alloys, and pyramidal dislocations are an important deformation mode for ductility enhancement. In this work, discrete dislocation dynamics (DDD) simulations were performed to study the mechanical behavior and dislocation evolution of Mg singlecrystals compressed along c-axis. Especially, basal-transition and cross-slip algorithms of pyramidal dislocations were proposed and introduced in the DDD method. Simulation results show that basaltransition is an important mechanism for the strong strain hardening observed during c-axis compression of Mg single-crystals. Since the basal-transition events are thermally activated, increasing temperature leads to a More >