本文選題：石墨烯材料 + 半連續(xù)體模型��； 參考：《新疆大學(xué)》2017年碩士論文

【摘要】：隨著石墨烯各種優(yōu)異性能的深入研究,石墨烯在各個(gè)領(lǐng)域的應(yīng)用潛能越來越大,因此對(duì)其基本性能的研究變得異常重要。本文基于半連續(xù)體模型分析方法研究了單層石墨烯的楊氏模量和在小應(yīng)力下的撓度和諧振頻率,并基于分子動(dòng)力學(xué)方法模擬研究了石墨烯納米帶的尺度對(duì)其力學(xué)性能的影響。論文工作分為以下三個(gè)部分:(1)通過分析半連續(xù)體模型建立方法及AMBER勢(shì)函數(shù),構(gòu)建了基于單層石墨烯納米結(jié)構(gòu)的形變位移關(guān)系,并運(yùn)用該本構(gòu)關(guān)系建立了單層石墨烯不同方向的楊氏模量的解析模型,分析了不同方向楊氏模量隨石墨烯尺度的變化關(guān)系以及石墨烯的手性行為。結(jié)果表明,石墨烯兩方向楊氏模量均隨尺度的增加而增大,即兩方向楊氏模量具有相同的尺寸效應(yīng)且石墨烯表現(xiàn)出各向同性行為。(2)建立了單層石墨烯納米帶的撓度和諧振頻率的解析模型,并分析了撓度和諧振頻率隨石墨烯納米帶長(zhǎng)度、寬度的變化關(guān)系。結(jié)果表明,石墨烯納米帶的長(zhǎng)度和寬度都會(huì)影響石墨烯納米帶的撓度和諧振頻率的變化,但寬度對(duì)石墨烯納米帶力學(xué)特性的影響不大,長(zhǎng)度是影響撓度和諧振頻率的主要因素。(3)通過分子動(dòng)力學(xué)方法模擬研究了鋸齒型單層石墨烯納米帶在不同尺度探針作用下的諧振頻率,并分析了石墨烯納米帶的長(zhǎng)度、寬度及探針尺度對(duì)石墨烯納米帶諧振頻率的影響。結(jié)果表明,石墨烯納米帶的長(zhǎng)度、寬度和探針大小都會(huì)影響納米帶諧振頻率的大小,但納米帶的寬度和探針的大小不是影響單層石墨烯納米帶諧振頻率的主要因素,長(zhǎng)度才是影響其諧振頻率的主要因素。本論文主要是運(yùn)用理論建模和分子動(dòng)力學(xué)模擬的方法研究了石墨烯納米材料的力學(xué)性能,并取得了一些成果。該研究結(jié)果對(duì)研究石墨烯的其它力學(xué)特性提供一定的參考價(jià)值,也對(duì)進(jìn)一步研究單層石墨烯材料的其它力學(xué)性能提供一個(gè)新思路。
[Abstract]:With the in-depth study of various excellent properties of graphene, the application potential of graphene in various fields is increasing, so the study of its basic properties becomes extremely important. In this paper, the Young's modulus of graphene monolayer and the deflection and resonance frequency under small stress are studied based on semi-continuum model. The effects of the size of graphene nanobelts on the mechanical properties of graphene nanobelts are simulated based on the molecular dynamics method. The work of this paper is divided into three parts as follows: (1) the deformation displacement relationship of graphene nanostructures based on monolayer is constructed by analyzing the method of establishing semi-continuum model and the potential function of Amber. The analytical model of Young's modulus in different directions of graphene monolayer is established by using the constitutive relation. The variation of Young's modulus in different directions with the scale of graphene and the chiral behavior of graphene are analyzed. The results show that the Young's modulus in both directions of graphene increases with the increase of the scale. That is, the Young's modulus in two directions has the same size effect and graphene exhibits isotropic behavior. (2) the analytical model of deflection and resonance frequency of graphene nanoribbons is established, and the deflection and resonant frequency with the length of graphene nanoribbons are analyzed. The variation of width. The results show that the length and width of graphene nanobelts affect the deflection and resonant frequency of graphene nanobelts, but the width has little effect on the mechanical properties of graphene nanoribbons. Length is the main factor affecting deflection and resonant frequency. (3) Resonance frequency of zigzag monolayer graphene nanoribbons under different scale probe is simulated by molecular dynamics method, and the length of graphene nanoribbons is analyzed. Effects of width and probe size on resonance frequency of graphene nanobelts. The results show that the length, width and probe size of graphene nanobelts all affect the resonant frequency of nanobelts, but the width of nanobelts and the size of probes are not the main factors affecting the resonant frequency of graphene nanobelts. The length is the main factor affecting the resonant frequency. In this paper, the mechanical properties of graphene nanomaterials were studied by means of theoretical modeling and molecular dynamics simulation, and some achievements were obtained. The results provide some reference value for studying other mechanical properties of graphene and a new idea for further study of other mechanical properties of graphene monolayers.
【學(xué)位授予單位】：新疆大學(xué)
【學(xué)位級(jí)別】：碩士
【學(xué)位授予年份】：2017
【分類號(hào)】：O613.71

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