本文選題：分子馬達(dá) + 介觀模擬方法��； 參考：《杭州電子科技大學(xué)》2017年碩士論文

【摘要】：生物分子馬達(dá)在生物體內(nèi)可利用ATP的水解釋放的能量進(jìn)行旋轉(zhuǎn)、滑動(dòng)等機(jī)械運(yùn)動(dòng)。鑒于這些生物馬達(dá)的重要功能,科學(xué)工作者致力于實(shí)驗(yàn)上合成、制備能夠執(zhí)行特殊任務(wù)的人工微納米馬達(dá)。近幾年來(lái),制備的各種形狀的馬達(dá)能夠從環(huán)境中汲取能量,產(chǎn)生所需的驅(qū)動(dòng)力進(jìn)行運(yùn)動(dòng)。納米馬達(dá)對(duì)所處環(huán)境的“營(yíng)養(yǎng)物”梯度的趨化現(xiàn)象,是對(duì)納米馬達(dá)運(yùn)動(dòng)控制研究的一個(gè)有科學(xué)意義和潛在應(yīng)用前景的研究課題。對(duì)馬達(dá)趨化性質(zhì)的研究方法主要有實(shí)驗(yàn)室合成和計(jì)算機(jī)模擬兩種途徑。計(jì)算機(jī)模擬具有不受高要求的實(shí)驗(yàn)儀器和實(shí)驗(yàn)條件的限制的優(yōu)勢(shì),是一種既節(jié)約成本又高效的研究方法。更重要的是,它能探索試驗(yàn)中難以觀測(cè)的物理量,更方便的計(jì)算各物理量之間的關(guān)聯(lián),從而得出一般的理論規(guī)律。多粒子碰撞動(dòng)力學(xué)(7)MPC(8)是一種介觀模擬方法,將它用于馬達(dá)的數(shù)值模擬能夠幫助我們更好的研究馬達(dá)動(dòng)力學(xué)現(xiàn)象。MPC方法將溶液看作是大量的粒子組成,對(duì)這些粒子進(jìn)行粗�；�(jiǎn)化。相較與其它介觀模擬方法,MPC適用于如下一些情況:(1)熱漲落和流體動(dòng)力學(xué)有重要影響的情況;(2)雷諾數(shù)和Peclet數(shù)在0.1-10量級(jí)的體系;(3)對(duì)輸運(yùn)系數(shù)具有嚴(yán)格的解析解情況;(4)當(dāng)其中構(gòu)成關(guān)聯(lián)不清楚的復(fù)雜體系。由此我們采用MPC方法來(lái)構(gòu)建模型研究馬達(dá)運(yùn)動(dòng)性質(zhì)。以化學(xué)能驅(qū)動(dòng)的納米馬達(dá)具有很好的輸運(yùn)和自組裝能力。本文使用多粒子碰撞動(dòng)力學(xué)方法建立了介觀模擬模型,對(duì)由催化球和非催化球構(gòu)成的二聚物分子馬達(dá)在一個(gè)具有梯度的燃料溶液中的趨化性質(zhì)展開了研究。首先對(duì)趨化過(guò)程中馬達(dá)的運(yùn)動(dòng)路徑、趨化特征進(jìn)行了描述,對(duì)運(yùn)動(dòng)方式和翻轉(zhuǎn)情況進(jìn)行了研究,給出了趨化機(jī)理;然后對(duì)影響趨化速度的物理因素進(jìn)行了討論,并且給出了量化關(guān)系;最后對(duì)二聚物納米馬達(dá)幾何結(jié)構(gòu)對(duì)趨化動(dòng)力學(xué)的影響進(jìn)行了探索。這些結(jié)果的取得有利于設(shè)計(jì)和制備能夠探測(cè)周圍環(huán)境的高敏感的微/納馬達(dá)。
[Abstract]:Biomolecular motors can rotate, slide and other mechanical movements in vivo using the energy released by ATP hydrolysis. In view of the important functions of these biological motors, scientists devote themselves to the experimental synthesis and preparation of artificial micro / nano motors capable of performing special tasks. In recent years, the motors in various shapes have been able to draw energy from the environment and generate the required driving force to move. The chemotaxis of the "nutrient" gradient of the nanometer motor to its environment is a research topic of scientific significance and potential application prospect in the research of the motion control of the nanometer motor. There are two ways to study the chemotaxis of motor: laboratory synthesis and computer simulation. Computer simulation has the advantage of not being limited by the high requirements of experimental instruments and experimental conditions. It is a cost-effective and efficient research method. More importantly, it can explore the difficult to observe the physical quantities in the experiment, more convenient to calculate the correlation between the various physical quantities, so as to obtain the general theoretical laws. Multi-particle collision dynamics (MPC8) is a mesoscopic simulation method. The numerical simulation of the motor can help us to study the dynamic phenomena of the motor better. The MPC method regards the solution as a large number of particles. These particles are simplified by coarse-graining. Compared with other mesoscopic simulation methods, MPC can be used in some cases such as: 1) where heat fluctuations and hydrodynamics have important effects on the system with Reynolds number and Peclet number in the order of 0.1-10) and which have strict analytical solution to the transport coefficient. When it constitutes a complex system that is not well connected. Therefore, we use the MPC method to construct a model to study the motor motion properties. The nano motor driven by chemical energy has good transport and self-assembly capability. In this paper, a mesoscopic simulation model is established by using the multi-particle collision dynamics method. The chemotaxis of a dimer molecular motor composed of a catalytic sphere and a non-catalytic sphere in a fuel solution with gradient is studied. In this paper, the motion path and characteristics of the motor in the process of chemotaxis are described, the motion mode and the turnover are studied, the chemotaxis mechanism is given, and the physical factors that affect the speed of chemotaxis are discussed. Finally, the influence of the geometry structure of dimer nanomotor on the chemotaxis dynamics is discussed. These results facilitate the design and fabrication of highly sensitive micro / nano motors capable of detecting the surrounding environment.
【學(xué)位授予單位】：杭州電子科技大學(xué)
【學(xué)位級(jí)別】：碩士
【學(xué)位授予年份】：2017
【分類號(hào)】：TB383.1

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