热学微流控系统中瞬态相变传热研究

微尺度相变传热广泛存在于微反应器、微型燃料电池、微蒸发器、微冷凝器、微热管、微汽泡执行器等微流控器件中，研究微流控系统中的相变问题对于微流控器件的设计和运行具有重要的科学意义。本文针对三类典型的微尺度相变问题，即微尺度流动沸腾、微尺度流动凝结以及微加热器上的汽泡动力学进行了深入细致的研究，实验研究中所采用的实验件均为标准MEMS微加工工艺制作，克服了常规机械加工所造成的表面粗糙度的影响。 考虑到微流控系统中大量应用交叉型、弯曲型等复杂结构的微通道，在微尺度流动沸腾研究中，设计了一种具有交错微通道结构的微流控芯片，并以丙酮为工质，对该芯片内的流动沸腾进行了研究。发现了周期为毫秒量级微时间尺度的流型结构，整个周期包括单相液体充液、两相分层流以及部分蒸干的液膜流三个阶段；在单个微通道区域，由于蒸发动量力的作用，液膜沿流动方向呈非均匀分布，蒸干首先发生在上游；由于液相弗劳德数较小，导致微通道中依然存在分层流流型。由于毕渥数较小，芯片背面温度几乎与芯片内壁面温度保持同步变化。虽然红外热像仪的响应频率较低，但仍然可以鉴别出由于流型周期性转换导致的壁面温度脉动。 在微尺度流动凝结换热研究中，为便于获取凝结过程的动态流动特性，设计了一种低高宽比的单微通道，并以水为工质，对该微通道中的流动凝结换热进行了研究。实验中采取了空气自然对流冷却和 水强制对流冷却两种冷却强度。研究发现，该微通道中的凝结换热呈周期性，其周期在毫秒量级。在通道上游入口处，存在一个呈准静止状态的长汽弹，汽弹前端周期性脱离汽泡。增加冷却强度会使汽泡的脱离频率增大，脱离直径减小；长汽弹前端周期性脱离汽泡是由于汽液界面具有较大的韦伯数。汽泡在该微通道内的运动过程中直径基本不变是由于汽泡在通道内的滞留时间远小于汽泡完全冷凝所需的总时间。 为澄清并联通道的多通道效应对微尺度凝结换热的影响，作者设计了由三个矩形通道组成的并联微通道冷凝器。研究发现，通道中的流型结构与单通道凝结过程类似，均为上游呈准静止状态的长汽弹和下游周期性的汽泡脱离。在中间通道和侧通道中，总共发现了三种不同的汽泡脱离模式，即单汽丝断裂模式、双汽丝同步断裂模式以及双汽丝非同步断裂模式。多通道效应主要表现在由于硅基固体导热的影响，三个通道中具有不同的温度分布，中间通道的温度关于其中心线成对称分布，而两侧通道中的高温区域均靠向中间通道。虽然硅具有良好的导热性，整个硅基上的温差很小，但在微尺度下，小温差依然可以导致较大的温度梯度，造成中间通道的双汽丝关于其中心线成对称分布，并且总是发生同步断裂；侧通道中的双汽丝偏向中间通道，并且在靠近中间通道的一侧汽丝总是首先发生断裂。由于温度梯度引起的Maragnoni对流效应，侧通道中的汽泡脱离后便靠向高温侧。 在微汽泡动力学研究中，设计了一种尺寸为 的Pt薄膜微加热器，研究了脉冲控制参数对微加热器上汽泡动力学特性的影响。研究发现在该微加热器上发生汽泡核化时，核化温度均达到液体的过热极限，因此为均质核化过程。在不同的脉冲控制参数下，存在三类不同的汽泡动力学特性，即（1）汽泡爆炸性生长和冷凝以及汽泡二次生长；（2）汽泡爆炸性生长继而分裂、吸引并聚合；（3）汽泡振荡生长而后持续生长并最终达到稳定状态。在第（1）类中，汽泡二次生长是由于脉冲加热过程中在玻璃基片上储存了热量；在第（2）类中，汽泡冷凝过程中的Marangoni效应导致分裂后的汽泡互相吸引并最终聚合。在第（3）类中，汽泡尺寸最终达到稳定是由于汽泡内蒸汽的发生量与汽液界面上蒸汽的凝结量相等。 本文的研究将为微反应器、微型燃料电池、微换热器、微汽泡执行器等相变微流控系统的设计和运行提供科学指导。

Molecular dynamics simulation of the role of dislocations in microcrack healing

The molecular dynamics method is used to simulate microcrack healing during heating or/and under compressive stress. A centre microcrack in Cu crystal would be sealed under compressive stress or by heating. The role of compressive stress and heating in crack healing was additive. During microcrack healing, dislocation generation and motion occurred. When there were pre-existing dislocations around the microcrack, the critical temperature or compressive stress necessary for microcrack healing would decrease, and, the higher the number of dislocations, the lower the critical temperature or compressive stress. The critical temperature necessary for microcrack healing depended upon the orientation of the crack plane. For example, the critical temperature for the crack along the (001) plane was the lowest, i.e. 770K.

Dislocation dynamics of strain relaxation in epitaxial layers

Many experimental observations have clearly shown that dislocation interaction plays a crucial role in the kinetics of strain relaxation in epitaxial thin films. A set of evolution equations are presented in this article. The key feature of the equations

Formation of Fivefold Deformation Twins in Nanocrystalline Face-Centered-Cubic Copper Based on Molecular Dynamics Simulations

Fivefold deformation twins were reported recently to be observed in the experiment of the nanocrystalline face-centered-cubic metals and alloys. However, they were not predicted previously based on the molecular dynamics (MD) simulations and the reason was thought to be a uniaxial tension considered in the simulations. In the present investigation, through introducing pretwins in grain regions, using the MD simulations, the authors predict out the fivefold deformation twins in the grain regions of the nanocrystal grain cell, which undergoes a uniaxial tension. It is shown in their simulation results that series of Shockley partial dislocations emitted from grain boundaries provide sequential twining mechanism, which results in fivefold deformation twins. (c) 2006 American Institute of Physics.

Molecular Dynamics Simulation of Peeling a DNA Molecule on Substrate

Molecular dynamics (MD) simulations are performed to study adhesion and peeling of a short fragment of single strand DNA (ssDNA) molecule from a graphite surface. The critical peel-off force is found to depend on both the peeling angle and the elasticity of ssDNA. For the short ssDNA strand under investigation, we show that the simulation results can be explained by a continuum model of an adhesive elastic band on substrate. The analysis suggests that it is often the peak value, rather than the mean value, of adhesion energy which determines the peeling of a nanoscale material.

Correlative reference model and molecular dynamics simulation of dislocation emission process

A correlative reference model for computer molecular dynamics simulations is proposed. Based on this model, a flexible displacement boundary scheme is introduced and the dislocations emitted from a crack tip can continuously pass through the border of the inner discrete atomic region and pile up at the outer continuum region. The effect of the emitted dislocations within the plastic zone on the inner atomistic region can be clearly demonstrated. The simulations for a molybdinum crystal show that a full dislocation in a bcc crystal is dissociated into three partial dislocations and interaction between the crack and the emitted dislocations results in gradual decrease of the local stress intensity factor.

Molecular dynamics simulation of hydrogen enhancing dislocation emission

The interactive pair potential between Al and H is obtained based on the ab initio calculation and the Chen-Mobius 3D lattice inversion formula. By utilizing the pair potentials calculated, the effects of hydrogen on the dislocation emission from crack tip have been studied. The simulated result shows that hydrogen can reduce the cohesive strength for Al single crystal, and then the critical stress intensity factor for partial dislocation emission decreases from 0.11 MPa root m (C-H = 0) to 0.075 MPa root m (C-H=0.72%) and 0.06 MPa root m (C-H = 1.44%). This indicates thar hydrogen can enhance the dislocation emission. The simulation also shows that atoms of hydrogen can gather and turn into small bubbles, resulting in enhancement of the equilibrium vacancy concentration.

Get Acquaited with Rarefied Gas Dynamics

以通俗易懂的方式介绍了空气动力学当气体间断分子效应显著时发展起来的特殊分支--稀薄气体动力学。讨论了非平衡现象与稀薄气体动力学的关系。通过与8速度气体模型的间断Boltzmann方程的对比,解释了Boltzmann方程碰撞项的物理意义和数学困难,简要综述了其一般解法。讨论了分子在物体表面的反射和问题的边界条件,着重介绍了直接模拟Monte Carlo(DSMC)方法和为克服低速稀薄流动(如MEMS中流动)中模拟困难的信息保存(IP)方法。

Molecular Dynamics Modeling of Diffusion Bonding

Molecular dynamics simulations on diffusion bonding of Cu-Ag showed that the thickness of the interfacial region depended on the stress. The interfacial region became amorphous during diffusion bonding, and it would normally transform from amorphous into crystalline structure when the structure was cooled to the room temperature.

Molecular Dynamics Simulation of the Uniaxial Tensile Deformation of Nanocrystalline Copper

纳米材料是由尺度在1～100 nm的微小颗粒组成的体系,由于它具有独特的性能而备受关注.本文简要地回顾了分子动力学在纳米材料研究中的应用,并运用它模拟了平均晶粒尺寸从1.79～5.38nm的纳米晶体的力学性质.模拟结果显示:随着晶粒尺寸的减小,系统与晶粒内部的原子平均能量升高,而晶界上则有所下降;纳米晶体的弹性模量要小于普通多晶体,并随着晶粒尺寸的减小而减小;纳米晶铜的强度随着晶粒的减小而减小,显示了反常的Hall-Petch效应;纳米晶体的塑性变形主要是通过晶界滑移与运动,以及晶粒的转动来实现的;位错运动起着次要的、有限的作用;在较大的应变下(约大于5%),位错运动开始起作用;这种作用随着晶粒尺寸的增加而愈加明显.

The Influence of Grain Size and Temperature on the mechanical Deformation of Nanocrystalline Materials: Molecular Dynamics Simulation

Nanocrystalline (nc) materials are characterized by a typical grain size of 1-100nm. The uniaxial tensile deformation of computer-generated nc samples, with several average grain sizes ranging from 5.38 to 1.79nm, is simulated by using molecular dynamics with the Finnis-Sinclair potential. The influence of grain size and temperature on the mechanical deformation is studied in this paper. The simulated nc samples show a reverse Hall-Petch effect. Grain boundary sliding and motion, as well as grain rotation are mainly responsible for the plastic deformation. At low temperatures, partial dislocation activities play a minor role during the deformation. This role begins to occur at the strain of 5%, and is progressively remarkable with increasing average grain size. However, at elevated temperatures no dislocation activity is detected, and the diffusion of grain boundaries may come into play.

Molecular dynamics simulation on dislocation emission process

A correlative reference model for a computer simulation of molecular dynamics is proposed in this paper. Based on this model, a flexible displacement boundary scheme is naturally introduced and the dislocations emitted from a crack tip are presumed to continuously pass through the border of an inner discrete atomic region to pile up at an outer continuum region. The simulations for a Mo crystal show that the interaction between a crack and emitted dislocations results in the decrease in local stress intensity factor gradually.

Molecular Dynamics Simulation of Microstructure of Nanocrystalline Copper

The microstructure of computer generated nanocrystalline coppers is simulated by using molecular dynamics with the Finnis-Sinclair potential, analysed by means of radial distribution functions, coordination number, atomic energy and local crystalline order. The influence of the grain size on the nanocrystalline structure is studied. The results reveal that as the grain size is reduced, the grain boundary shows no significant structural difference, but the grain interior becomes more disordered, and their structural difference diminishes gradually; however, the density and the atomic average energy of the grain boundary present different tendencies from those of the grain interior.

QM/MM and Classical Molecular Dynamics Simulation of Histidine-Tagged Peptide Immobilization on Nickel Surface

The hybrid quantum mechanics (QM) and molecular mechanics (MM) method is employed to simulate the His-tagged peptide adsorption to ionized region of nickel surface. Based on the previous experiments, the peptide interaction with one Ni ion is considered. In the QM/MM calculation, the imidazoles on the side chain of the peptide and the metal ion with several neighboring water molecules are treated as QM part calculated by “GAMESS”, and the rest atoms are treated as MM part calculated by “TINKER”. The integrated molecular orbital/molecular mechanics (IMOMM) method is used to deal with theQMpart with the transitional metal. By using the QM/MM method, we optimize the structure of the synthetic peptide chelating with a Ni ion. Different chelate structures are considered. The geometry parameters of the QM subsystem we obtained by QM/MM calculation are consistent with the available experimental results. We also perform a classical molecular dynamics (MD) simulation with the experimental parameters for the synthetic peptide adsorption on a neutral Ni(1 0 0) surface. We find that half of the His-tags are almost parallel with the substrate, which enhance the binding strength. Peeling of the peptide from the Ni substrate is simulated in the aqueous solvent and in vacuum, respectively. The critical peeling forces in the two environments are obtained. The results show that the imidazole rings are attached to the substrate more tightly than other bases in this peptide.

Forced Dissociation of Selectin-ligand Complexes Using Steered Molecular Dynamics Simulation

Selectin-ligand interactions are crucial to such biological processes as inflammatory cascade or tumor metastasis. How transient formation and dissociation of selectin-ligand bonds in blood flow are coupled to molecular conformation at atomic level, however, has not been well understood. In this study, steered molecular dynamics (SMD) simulations were used to elucidate the intramolecular and intermolecular conformational evolutions involved in forced dissociation of three selectin-ligand systems: the construct consisting of P-selectin lectin (Lec) and epidermal growth factor (EGF)-like domains (P-LE) interacting with synthesized sulfoglycopeptide or SGP-3, P-LE with sialyl Lewis X (sLeX), and E-LE with sLeX. SMD simulations were based on newly built-up force field parameters including carbohydrate units and sulfated tyrosine(s) using an analogy approach. The simulations demonstrated that the complex dissociation was coupled to the molecular extension. While the intramolecular unraveling in P-LESGP-3 system mainly resulted from the destroy of the two anti-parallel sheets of EGF domain and the breakage of hydrogen-bond cluster at the Lec-EGF interface, the intermolecular dissociation was mainly determined by separation of fucose (FUC) from Ca2+ ion in all three systems. Conformational changes during forced dissociations depended on pulling velocities and forces, as well as on how the force was applied. This work provides an insight into better understanding of conformational changes and adhesive functionality of selectin-ligand interactions under external forces.