预测不同尺寸石墨烯血小板、碳和氮化硼纳米管效率参数的计算机模型:分子动力学模拟

IF 2.9 4区 工程技术 Q2 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Computers and Concrete Pub Date : 2021-02-01 DOI:10.12989/CAC.2021.27.2.111
Ashkan Farazin, M. Mohammadimehr
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引用次数: 5

摘要

在本工作中,对各种模拟纳米复合材料的效率参数(ji)进行了广泛的研究,包括以聚甲基丙烯酸甲酯(PMMA)为基体,以及不同结构(包括不同尺寸的石墨烯片(GPLs)、单壁、双壁和多壁碳纳米管(SWCNTs-DWCNTs-MWCNTs)、单壁和双壁氮化硼纳米管(swbnnt - dwbnnt))的预测。需要说明的是,我们考虑了具有不同手性(5,0)、(5,5)、(10,0)和(10,10)的gpl、碳和氮化硼纳米管(CNTs, BNNT)作为增强剂。本研究采用分子动力学(MDs)方法和Materials studio软件对模拟纳米复合材料箱体的力学性能(杨氏模量)进行了检测,并计算了每个纳米复合材料箱体的力学性能。然后,值得注意的是,通过改变gpl的长度(6.252、10.584和21.173 nm)和宽度(7.137、10.515和19.936),j1、j2和j3分别近似为(0.101、0.114和0.124)、(1.15、1.22和1.26)、(1.04、1.05和1.07)。然后分别计算并讨论了SWCNTs、DWCNTs和MWCNTs的效率参数。最后,分别讨论了以聚甲基丙烯酸甲酯为基体的不同手性swbnnt和dwbnnt的效率参数。准确的效率参数有助于解析计算纳米复合材料的性能。特别是,本文的研究结果可用于今后基于扩展混合规则的结构弯曲、屈曲和振动分析工作。
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Computer modeling to forecast accurate of efficiency parameters of different size of graphene platelet, carbon, and boron nitride nanotubes: A molecular dynamics simulation
In the present work, an extensive study for predicting efficiency parameters (ji) of various simulated nanocomposites including Polymethyl methacrylate (PMMA) as matrix and different structures including various sizes of graphene platelets (GPLs), single, double, and multi-walled carbon nanotubes (SWCNTs-DWCNTs-MWCNTs), and single and double-walled boron nitride nanotubes (SWBNNTs-DWBNNTs) are investigated. It should be stated that GPLs, carbon and boron nitride nanotubes (CNTs, BNNT) with different chiralities (5, 0), (5, 5), (10, 0), and (10, 10) as reinforcements are considered. In this research, molecular dynamics (MDs) method with Materials studio software is applied to examine the mechanical properties (Young's modulus) of simulated nanocomposite boxes and calculate i of each nanocomposite boxes. Then, it is noteworthy that by changing length (6.252, 10.584, and 21.173 nm) and width (7.137, 10.515, and 19.936) of GPLs, j1, j2, and j3 approximately becomes (0.101, 0.114, and 0.124), (1.15, 1.22, and 1.26), (1.04, 1.05, and 1.07) respectively. After that efficiency parameters of SWCNTs, DWCNTs, and MWCNTs are calculated and discussed separately. Finally efficiency parameters of SWBNNTs and DWBNNTs with different chiralities by PMMA as matrix are determined by MD and discussed separately. It is known that the accurate efficiency parameters helps a lot to calculate the properties of nanocomposite analytically. In particular, the obtained results from this research can be used for analytical work based on the extended rule of mixture (ERM) in bending, buckling and vibration analysis of structure in future study.
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来源期刊
Computers and Concrete
Computers and Concrete 工程技术-材料科学:表征与测试
CiteScore
8.60
自引率
7.30%
发文量
0
审稿时长
13.5 months
期刊介绍: Computers and Concrete is An International Journal that focuses on the computer applications in be considered suitable for publication in the journal. The journal covers the topics related to computational mechanics of concrete and modeling of concrete structures including plasticity fracture mechanics creep thermo-mechanics dynamic effects reliability and safety concepts automated design procedures stochastic mechanics performance under extreme conditions.
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