纳米尺度颗粒与多孔介质热传递及通道内液体流动研究
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摘要
随着对于多孔介质研究的深入以及高新技术领域不断提出的高要求,迫切需要了解微纳米多孔介质中的热质传递规律。本文采用分子动力学模拟并结合理论分析和实验研究对纳米颗粒热导率、纳米尺度接触热阻、纳米多孔结构热导率和纳米尺度流动四个方面的内容进行了研究。
模拟计算了立方形和球形两种形状纳米氩颗粒的热导率,研究了颗粒形状对颗粒热导率的影响,拟合获得了能较好预测氩颗粒热导率的表达式;采用EAM势能模型对纳米镍颗粒因晶格振动产生的热导率进行了MD模拟研究,并结合电子导热对热导率的贡献得到纳米镍颗粒总的有效热导率,拟合获得了能较好预测镍颗粒热导率的表达式。
对材料实际接触中有缝隙存在而导致的接触热阻建立了两个模型进行MD模拟,并考虑了近场辐射的影响,发现接触热阻随微接触面积增大而快速下降,随着微接触厚度增大而增大。通过拟合获得了预测纳米尺度接触热阻的表达式。
结合微纳米尺度多孔结构中的热传递过程分析了已有宏观尺度多孔介质热导率模型应用在纳米尺度多孔材料上面临的问题,通过颗粒热导率和纳米尺度接触热阻的研究结果对已有模型进行了修正。通过Hot Disk测量了纳米镍颗粒堆积床及微米镍颗粒堆积床热导率,发现用修正后的模型计算结果与实验结果比较接近。
采用MD模拟对纳米通道内液体流动进行了研究,发现壁面疏水/亲水程度仅影响紧靠壁面处液体的速度梯度和主流区抛物线型速度分布的“起点”速度,并未造成液体在壁面处速度不为0;当所加外力场较大时,通道内的流动不再属于Poiseuille流动;滑移长度体现了固壁和流体之间相互作用的内在特性;壁面突起可以影响壁面特性、改变滑移长度,但对液体粒子数密度分布基本没有影响,对流场的影响随着远离变截面位置而快速减弱。对水在纳米通道中流动进行了初步实验研究,得到去离子水在一种平均直径为240 nm亲水性圆孔里流动的滑移长度为-17.8～-19.1 nm。
The development of research on porous media and the continuing demand for porous media applications in high-tech industries are pushing the research of heat and mass transfer in micro- and nanoscale porous media. The present dissertation investigates the nanoparticle thermal conductivity, nanoscale thermal contact resistance, nanoscale porous media thermal conductivity and nanoscale flow using molecular dynamics (MD) analyses, theoretical analyses and experiments.
Two thermal conduction models were constructed for cubical and spherical nanoparticles for non-equilibrium molecular dynamic (NEMD) simulations to investigate the variations of the nanoparticle thermal conductivity with particle size and shape. The simulation results accurately represent the thermal conductivity of argon nanoparticle. The EAM potential model was used to simulate the phonon heat conduction in nickel nanoparticles with the effective thermal conductivity of nickel nanoparticles was found by adding the electronic thermal transport. The simulation results also accurately represent the thermal conductivity of nickel nanoparticles.
Two models were used to simulate the thermal conduction across micro contact points and the thermal contact resistance using NEMD simulations with consideration of the near field radiation. The MD results show that the thermal contact resistance quickly increases with decreasing area of the micro contact point and increases with increasing micro contact layer thickness. The simulation results can be used to predict the nanoscale thermal contact resistance as a function of the contact point area and thickness.
To analyze the heat transfer in micro- and nanoscale porous media, the macroscale porous media thermal conductivity models were modified to account for the micro- and nanoscale effects in porous media based on the research results for the nanoparticle thermal conductivity and the nanoscale thermal contact resistance. Comparison of the effective thermal conductivities of two nickel nanoparticle packed beds and a microparticle packed bed were measured using the Hot Disk with the calculated results shows that the revised models can accurately predict the effective thermal conductivities of micro- and nanoparticle packed beds.
Liquid flow in nanoscale channels was also simulated using the MD method. The simulations show that the wettability between the liquid and the channel surface only affects the velocity gradient in the liquid close to the surface and the velocity where the steep wall velocity gradient transitions to the quadratic velocity profile in the main flow region. The liquid velocity near the channel surface is still zero for these conditions. When the driving force exceeds a critical value the liquid flow is no longer Poiseuille flow. The velocity profiles can be charactered by a slip length which is related to the force between the solid wall and the fluid. Solid wall surface bowing can affect the wall surface characteristic and change the slip length, but has very little effect on the liquid particle number density distribution. Finally, the effect of the cross-sectional variation on the fluid flow in nanochannels weakens rapidly with distance from the variable cross-sectional part of the nanochannel. A preliminary experimental study of water flow in nanopores gave a slip length for de-ionized water in a 240 nm average diameter hydrophilic pore of -17.8～-19.1 nm.
模拟计算了立方形和球形两种形状纳米氩颗粒的热导率,研究了颗粒形状对颗粒热导率的影响,拟合获得了能较好预测氩颗粒热导率的表达式;采用EAM势能模型对纳米镍颗粒因晶格振动产生的热导率进行了MD模拟研究,并结合电子导热对热导率的贡献得到纳米镍颗粒总的有效热导率,拟合获得了能较好预测镍颗粒热导率的表达式。
对材料实际接触中有缝隙存在而导致的接触热阻建立了两个模型进行MD模拟,并考虑了近场辐射的影响,发现接触热阻随微接触面积增大而快速下降,随着微接触厚度增大而增大。通过拟合获得了预测纳米尺度接触热阻的表达式。
结合微纳米尺度多孔结构中的热传递过程分析了已有宏观尺度多孔介质热导率模型应用在纳米尺度多孔材料上面临的问题,通过颗粒热导率和纳米尺度接触热阻的研究结果对已有模型进行了修正。通过Hot Disk测量了纳米镍颗粒堆积床及微米镍颗粒堆积床热导率,发现用修正后的模型计算结果与实验结果比较接近。
采用MD模拟对纳米通道内液体流动进行了研究,发现壁面疏水/亲水程度仅影响紧靠壁面处液体的速度梯度和主流区抛物线型速度分布的“起点”速度,并未造成液体在壁面处速度不为0;当所加外力场较大时,通道内的流动不再属于Poiseuille流动;滑移长度体现了固壁和流体之间相互作用的内在特性;壁面突起可以影响壁面特性、改变滑移长度,但对液体粒子数密度分布基本没有影响,对流场的影响随着远离变截面位置而快速减弱。对水在纳米通道中流动进行了初步实验研究,得到去离子水在一种平均直径为240 nm亲水性圆孔里流动的滑移长度为-17.8～-19.1 nm。
The development of research on porous media and the continuing demand for porous media applications in high-tech industries are pushing the research of heat and mass transfer in micro- and nanoscale porous media. The present dissertation investigates the nanoparticle thermal conductivity, nanoscale thermal contact resistance, nanoscale porous media thermal conductivity and nanoscale flow using molecular dynamics (MD) analyses, theoretical analyses and experiments.
Two thermal conduction models were constructed for cubical and spherical nanoparticles for non-equilibrium molecular dynamic (NEMD) simulations to investigate the variations of the nanoparticle thermal conductivity with particle size and shape. The simulation results accurately represent the thermal conductivity of argon nanoparticle. The EAM potential model was used to simulate the phonon heat conduction in nickel nanoparticles with the effective thermal conductivity of nickel nanoparticles was found by adding the electronic thermal transport. The simulation results also accurately represent the thermal conductivity of nickel nanoparticles.
Two models were used to simulate the thermal conduction across micro contact points and the thermal contact resistance using NEMD simulations with consideration of the near field radiation. The MD results show that the thermal contact resistance quickly increases with decreasing area of the micro contact point and increases with increasing micro contact layer thickness. The simulation results can be used to predict the nanoscale thermal contact resistance as a function of the contact point area and thickness.
To analyze the heat transfer in micro- and nanoscale porous media, the macroscale porous media thermal conductivity models were modified to account for the micro- and nanoscale effects in porous media based on the research results for the nanoparticle thermal conductivity and the nanoscale thermal contact resistance. Comparison of the effective thermal conductivities of two nickel nanoparticle packed beds and a microparticle packed bed were measured using the Hot Disk with the calculated results shows that the revised models can accurately predict the effective thermal conductivities of micro- and nanoparticle packed beds.
Liquid flow in nanoscale channels was also simulated using the MD method. The simulations show that the wettability between the liquid and the channel surface only affects the velocity gradient in the liquid close to the surface and the velocity where the steep wall velocity gradient transitions to the quadratic velocity profile in the main flow region. The liquid velocity near the channel surface is still zero for these conditions. When the driving force exceeds a critical value the liquid flow is no longer Poiseuille flow. The velocity profiles can be charactered by a slip length which is related to the force between the solid wall and the fluid. Solid wall surface bowing can affect the wall surface characteristic and change the slip length, but has very little effect on the liquid particle number density distribution. Finally, the effect of the cross-sectional variation on the fluid flow in nanochannels weakens rapidly with distance from the variable cross-sectional part of the nanochannel. A preliminary experimental study of water flow in nanopores gave a slip length for de-ionized water in a 240 nm average diameter hydrophilic pore of -17.8～-19.1 nm.
引文
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