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  • Open Access

    PROCEEDINGS

    Self-Driven Droplet on the Bilayer Two-Dimensional Materials and Nanoscale Channel with Controllable Gradient Wettability

    Hongfei Ye1,*, 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 >

  • Open Access

    PROCEEDINGS

    Uniaxial Compressive Mechanical Properties of Three-Dimensional Graphene: Theoretical Models and Molecular Dynamics Simulations

    Xinliang Li1, Jiangang Guo1,*

    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 >

  • Open Access

    PROCEEDINGS

    Molecular Dynamics Simulations of Displacement Cascade near Precipitate in Zirconium Alloys

    Xin Wang1,*, 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 >

  • Open Access

    PROCEEDINGS

    Formation of Stacking Fault Pyramid in Zirconium

    Yan liu1, Chuanlong Xu1, Xiaobao Tian1, Wentao Jiang1, Qingyuan Wang1, Haidong Fan1,*

    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 >

  • Open Access

    PROCEEDINGS

    Molecular Dynamics Simulations on the Pyramidal Dislocation Behaviors in Magnesium

    Zikun Li1, Jing Tang1, Xiaobao Tian1, Qingyuan Wang1, Wentao Jiang1, Haidong Fan1,*

    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 >

  • Open Access

    ARTICLE

    A MOLECULAR DYNAMICS SIMULATION OF NANOSCALE WATER VAPOR ABSORPTION ON THE SURFACE OF LiBr AQUEOUS SOLUTION

    Hong Hua,*, J. N. Chunga,†

    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 >

  • Open Access

    ARTICLE

    Molecular Dynamics Simulation of Interface Properties between Water-Based Inorganic Zinc Silicate Coating Modified by Organosilicone and Iron Substrate

    Hengjiao Gao1, Yuqing Xiong1,*, Kaifeng Zhang1, Shengzhu Cao1, Mingtai Hu1, Yi Li1, Ping Zhang2, Xiaoli Liu3

    Journal of Renewable Materials, Vol.11, No.4, pp. 1715-1729, 2023, DOI:10.32604/jrm.2022.024023

    Abstract The interface properties of Fe(101)/zinc silicate modified by organo-siloxane (KH-570) was studied by using the method of molecular dynamics simulation. By calculating the temperature and energy fluctuation of equilibrium state, equilibrium concentration distribution, MSD of layer and different groups, and interaction energy of two interface models, the influencing mechanism on the interface properties of adding organosiloxane into coating system was studied at the atomic scale. It shows that the temperature and energy of interface oscillated in a small range and it was exited in a state of dynamic equilibrium within the initial simulation stage (t < 20 ps). It can… More > Graphic Abstract

    Molecular Dynamics Simulation of Interface Properties between Water-Based Inorganic Zinc Silicate Coating Modified by Organosilicone and Iron Substrate

  • Open Access

    ARTICLE

    Investigation on the Mechanical Properties of Polycrystalline Mg Using Molecular Dynamics Simulation

    Xiaoxia Liu1,2,*

    CMES-Computer Modeling in Engineering & Sciences, Vol.131, No.2, pp. 919-927, 2022, DOI:10.32604/cmes.2022.017756

    Abstract Magnesium (Mg) and its composites have been widely used in different fields, but the mechanical properties and deformation mechanisms of polycrystalline Mg (polyMg) at the atomic scale are poorly understood. In this paper, the effects of grain size, temperature, and strain rate on the tensile properties of polyMg are explored and discussed by the Molecular dynamics (MD) simulation method. The calculated results showed that there exists a critical grain size of 10 nm for the mechanical properties of polyMg. The flow stress decreases with the increase of grain size if the average grain size is larger than 10 nm, which… More >

  • Open Access

    ARTICLE

    Mechanical Properties of All MoS2 Monolayer Heterostructures: Crack Propagation and Existing Notch Study

    Reza Khademi Zahedi1, Naif Alajlan2, Hooman Khademi Zahedi3, Timon Rabczuk2,*

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

    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 composite 2H /1T MoS2More >

  • Open Access

    ARTICLE

    Performance Evaluation of a Novel and Effective Water-Soluble Aldehydes as Corrosion Inhibitor for Carbon Steel in Aggressive Hydrochloric Medium

    Yun Wang1, Tiantian Wang2, Bei Wang1, Wei Chang3, Jiangli Cao1, Lihua Hu3, Minxu Lu1, Lei Zhang1,*

    Journal of Renewable Materials, Vol.10, No.2, pp. 301-327, 2022, DOI:10.32604/jrm.2021.015518

    Abstract A novel and effective water-soluble aldehydes (β-HA) as corrosion inhibitor was synthesized for N80 steel corrosion in 15% HCl solution, and the corrosion inhibition performance was evaluated by using weight loss, electrochemical measurements, scanning electron microscope (SEM), quantum chemical calculation and molecular dynamics simulation (MDS). The results show that synthesized β-HA showed excellent corrosion performance compared with MHB and PE for carbon steel in 15% HCl solution compared with MHB and PE, and the inhibition efficiency increased with increasing concentration of the inhibitor. The inhibition efficiency of β-HA at 8 mmol/L reached the maximum value 94.08%. The inhibitor acted as… More >

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