液体Poiseuille流动特征的分子动力学研究
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摘要
微尺度下流体的流动,在工业、生物工程及电子信息技术有着广泛的应用。近十几年来,随着微纳电子机械系统(MEMS/NEMS)和生物芯片等微纳米科学与技术的发展,微流动问题的研究日益受到人们的重视。微尺度下流体由于特征尺度小,其流动特征与宏观流相比有着很大的不同。目前,微流动的流动机制尚未弄清楚,在实际运用中也遇到许多问题,其中,流体在固体壁面的滑移及减阻问题显得尤为突出。润湿性是影响流体滑移的一个主要因素,由于目前缺少条件,我们还无法精确地测量其和界面滑移的关系。分子动力学作为分子模拟的一种方法,在微尺度条件下研究流体的流动方面,有着传统实验和理论方法无可比拟的优势。
本论文在流体力学和分子动力学的基础上,研究在微尺度条件下润湿性对Poiseuille流的影响,主要工作如下：
首先介绍了微流动的发展状况,微流动区别于与宏观流的特征；着重介绍了与研究内容有关的一些概念与模型,如润湿性、滑移、滑移长度及有关滑移的分子动力学研究现状；同时分析了流体流动的模型的建立过程,对这些物理模型进行理论计算和分析；比较详细地介绍了分子动力学模拟的基本原理、过程和方法。
然后通过改变固液作用势中的能量参数来调节固壁表面的润湿性,采用分子动力学的方法模拟液氩液滴在不同润湿性平板上的静态形态,模拟出液滴在从疏水性平板到亲水性平板变化时润湿角的变化,结果与宏观计算结果相近。
接着建立了平行板间的Poiseuille流模拟的模型,利用该模型模拟了平行板间液氩在外力作用和不同边界润湿性条件影响下的流动。分析了壁面的润湿性对流体的流速、流量和粒子的分布影响。计算的结果表明：在疏水性的情形下,易观察到速度滑移；反之,亲水性壁面附近的流体粒子有序层状分布,且粒子被吸附至壁面,形成黏附层。研究在亲水性不是很强时也可能出现小的滑移,其对流体流动影响很小。最后用解析法得到了在层流条件下,具有滑移边界条件下的平行板中流体流动的速度和流量公式,建立了微流动中速度及流量与滑移长度的关系,并与模拟结果作了比较。
最后,论文考察润湿性对静态启动压力的影响。模拟的结果表明：流体流经强亲水性表面时,需要一个额外的力来克服由强亲水性表面所引起的阻力,即存在着启动压力。
The fluid flow in the micro channel has been widely applied in many fields such as industries, bio-engineering and electronic information technology. With the development of the micro/nano science and technology in recent ten years, such as MEMS/NEMS and biochips, the research in microscale is becoming more of concerns. Because the characteristic size is very small, the microfliud has great different flow characteristics from the macrofluid. At present, the mechanisms of microfliud flow are not yet clear, and some problems have been encountered many of in practices. Among the researches, the problems of the slippage and the drag reduction at a solid surface are especially important. We also still can't precisely measure the relationship between slippage and wettability which is a main factor to the micro-fliud because of lacking of conditions. Molecular Dynamics Simulation, as a methold of molecular simulation, has an incomparable advantages compared with traditional experimental and theoretical methods in studying microfliuds on microscale.
In this paper, based on Fluid Mechanics and Molecular Dynamics Simulation, the influence of the wettability on the poiseuille flow on microscale were investigated as follows:
Firstly, the developments of microflow and the differenct characteristics from macroflow were introduced; and some of the concepts and models related to the content of our research were emphasized, such as the wettability, the slippage, the slip length. The more detailed introduction was given to the basic principles, processes and methods of molecular dynamics simulations.
Secondly, by using the Molecular Dynamics Simulation, the droplet static shape were simulated on different wettability panells.
Then, Molecular Dynamics simulation was applied to study the phenomenon of the liquid argon flow between two parallel plane walls acted by the external force and different wettability boundaries. The effects of different wettability boundary to the liquid flow, the flow rate and the distribution of particles were investigated. The results show that it is easily observed the velocity slippage on the hydrophobic surface, while layered orderly distribution of the liquid particles near the hydrophilic surface. It was possible to have small slippage on the surface whose hydrophilic is not so strong, but has little effect on the flow. At last, by using analytic method, we got the velocity formula and flow rate formula of fluid between two parallel plate with the slip boundry in the case of the laminar flow. And the conclusions were compared with the simulation results.
Finally the relationship between wettability and threshold pressure were investigated. The results of simulation show that the flow need a external force which was known as threshold pressure to overcome the resistance caused by the strong hydrobolic surface when theliquid flows through it.
本论文在流体力学和分子动力学的基础上,研究在微尺度条件下润湿性对Poiseuille流的影响,主要工作如下：
首先介绍了微流动的发展状况,微流动区别于与宏观流的特征；着重介绍了与研究内容有关的一些概念与模型,如润湿性、滑移、滑移长度及有关滑移的分子动力学研究现状；同时分析了流体流动的模型的建立过程,对这些物理模型进行理论计算和分析；比较详细地介绍了分子动力学模拟的基本原理、过程和方法。
然后通过改变固液作用势中的能量参数来调节固壁表面的润湿性,采用分子动力学的方法模拟液氩液滴在不同润湿性平板上的静态形态,模拟出液滴在从疏水性平板到亲水性平板变化时润湿角的变化,结果与宏观计算结果相近。
接着建立了平行板间的Poiseuille流模拟的模型,利用该模型模拟了平行板间液氩在外力作用和不同边界润湿性条件影响下的流动。分析了壁面的润湿性对流体的流速、流量和粒子的分布影响。计算的结果表明：在疏水性的情形下,易观察到速度滑移；反之,亲水性壁面附近的流体粒子有序层状分布,且粒子被吸附至壁面,形成黏附层。研究在亲水性不是很强时也可能出现小的滑移,其对流体流动影响很小。最后用解析法得到了在层流条件下,具有滑移边界条件下的平行板中流体流动的速度和流量公式,建立了微流动中速度及流量与滑移长度的关系,并与模拟结果作了比较。
最后,论文考察润湿性对静态启动压力的影响。模拟的结果表明：流体流经强亲水性表面时,需要一个额外的力来克服由强亲水性表面所引起的阻力,即存在着启动压力。
The fluid flow in the micro channel has been widely applied in many fields such as industries, bio-engineering and electronic information technology. With the development of the micro/nano science and technology in recent ten years, such as MEMS/NEMS and biochips, the research in microscale is becoming more of concerns. Because the characteristic size is very small, the microfliud has great different flow characteristics from the macrofluid. At present, the mechanisms of microfliud flow are not yet clear, and some problems have been encountered many of in practices. Among the researches, the problems of the slippage and the drag reduction at a solid surface are especially important. We also still can't precisely measure the relationship between slippage and wettability which is a main factor to the micro-fliud because of lacking of conditions. Molecular Dynamics Simulation, as a methold of molecular simulation, has an incomparable advantages compared with traditional experimental and theoretical methods in studying microfliuds on microscale.
In this paper, based on Fluid Mechanics and Molecular Dynamics Simulation, the influence of the wettability on the poiseuille flow on microscale were investigated as follows:
Firstly, the developments of microflow and the differenct characteristics from macroflow were introduced; and some of the concepts and models related to the content of our research were emphasized, such as the wettability, the slippage, the slip length. The more detailed introduction was given to the basic principles, processes and methods of molecular dynamics simulations.
Secondly, by using the Molecular Dynamics Simulation, the droplet static shape were simulated on different wettability panells.
Then, Molecular Dynamics simulation was applied to study the phenomenon of the liquid argon flow between two parallel plane walls acted by the external force and different wettability boundaries. The effects of different wettability boundary to the liquid flow, the flow rate and the distribution of particles were investigated. The results show that it is easily observed the velocity slippage on the hydrophobic surface, while layered orderly distribution of the liquid particles near the hydrophilic surface. It was possible to have small slippage on the surface whose hydrophilic is not so strong, but has little effect on the flow. At last, by using analytic method, we got the velocity formula and flow rate formula of fluid between two parallel plate with the slip boundry in the case of the laminar flow. And the conclusions were compared with the simulation results.
Finally the relationship between wettability and threshold pressure were investigated. The results of simulation show that the flow need a external force which was known as threshold pressure to overcome the resistance caused by the strong hydrobolic surface when theliquid flows through it.
引文
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