气体-表面相互作用中动量和能量分量间转化机制的分子动力学研究

气体分子与壁面之间的相互作用是影响稀薄气体流动状态的主要因素,但是由于其物理上的复杂性和微观性,这一过程的机理并没有得到充分揭示.本文利用分子束法对Ar分子在金属Pt表面的碰撞过程进行了分子动力学模拟,并探究了入射速度、角度和壁面粗糙度对动量、能量转化机制的影响.结果表明,当气体分子以5o的极角入射时,分子的法向速度分量占主导因素,在与壁面发生碰撞之后,分子的切向和法向动量都会损失,法向动能会向切向转移,并且当分子速度不低于2.0时,切向和法向动能的比值会稳定在一个很小的区间,而粗糙度对动量和能量转化的影响不明显.与小角度入射时不同,当气体分子以75o的极角与金属表面碰撞时,粗糙度的影响就不能再被忽略了.大极角入射的气体分子在光滑壁面散射之后,其运动规律基本符合Maxwell所假设的镜面反射,动量和能量分量的变化都不明显.而粗糙度的引入则会促进气体分子切向动量和能量向法向转移,并且会使分子总能量的损失更加显著.     

释气对介质沿面闪络击穿影响的粒子模拟

为研究释气下的高功率微波介质沿面闪络击穿物理机制,首先建立了理论模型,包括:动力学方程、粒子模拟算法、次级电子发射、蒙特卡罗碰撞模型以及碰撞退吸附气体分子模型;其次,基于理论模型,编制了1D3V PIC-MCC程序,分别研究了弱退吸附、强退吸附以及释气分子运动速率对沿面闪络击穿的影响.研究结果表明:介质沿面闪络击穿本质是沉积功率的持续增加.弱退吸附下,次级电子倍增占优,随着退吸附系数的增加,碰撞电离效应对次级电子倍增有促进作用,主要表现为介质窗表面静电场、表面碰撞电子平均能量以及表面碰撞电子数目的增加,此处的表面碰撞电子主要是次级电子倍增形成的;释气分子运动速率高导致介质面附近气压下降,不利于次级电子与气体分子间碰撞电离过程形成.强退吸附下,气体碰撞电离效应占优,随着退吸附系数的增加,离子数增加速度表现为电离频率增加的指数增长形式,碰撞电离效应对次级电子倍增有抑制作用,主要表现为介质窗表面静电场为负、表面碰撞电子平均能量的降低,但是表面碰撞电子数目却得以增加,此处的表面碰撞电子主要是贴近介质面的气体碰撞电离形成的;释气分子运动速率高导致气体厚度增加,扩大了气体碰撞电离作用区域,有利于气体碰撞电离.     

二维分子动力学计算中协调系数的表达式

协调系数是反映气体与壁面动量和能量交换的重要参数,可通过分子动力学方法进行统计,其二维模拟由于计算量较三维大大减小而逐渐得到应用.法向动量协调系数表达式中的p_(nw)和能量协调系数表达式中的E_w分别表示气体分子在壁面漫反射后的平均法向动量和平均能量,利用气体动理论推导发现,二维的p_(nw)与三维相同,而E_w则由于降维小于三维的结果,导致能量协调系数的表达式在二维计算中有别于三维.依据协调系数的表达式,使用分子动力学方法模拟三维和二维系统中的导热问题,结果表明,二维能量协调系数与三维相比较小,而法向动量协调系数差别不大.     

微纳气体流动中动量协调系数的分子动力学模拟

协调系数反映气体与壁面动量和能量交换规律,获得准确的协调系数以及明晰影响协调系数的因素十分重要.使用分子动力学方法提出了一种协调系数的统计方法,在等温泊肃叶流动中,探讨了不同温度及流速下切向和法向动量协调系数的变化规律.结果表明,切向动量协调系数对温度敏感,随着温度的上升其值逐渐减小并趋向于稳定,而流速不同时变化不大;法向动量协调系数受温度和流速影响很小,在等温流动中趋向于1.     

表面粗糙度对固体内部超声背散射的影响

超声背散射法可通过多晶体金属内部的空间方差信号,实现微观结构参数的无损评价,但表面粗糙度对评价模型的精度及实用性存在显著影响.基于高斯声束理论推导垂直入射粗糙界面的纵波声场,以此研究声能的Wigner分布规律;在超声的波长远大于粗糙度的前提下,构造表面粗糙度修正系数,并建立粗糙界面的单次散射响应模型,揭示粗糙度对超声波背向散射的影响规律.用304不锈钢制备轮廓均方根值为0.159μm的光滑试块和25.722μm的粗糙试块开展超声背散射实验,结果表明模型在粗糙度修正前后均可实现光滑试块的晶粒尺寸有效评价,但未经修正的传统模型对粗糙试块的晶粒尺寸评价结果与金相法结果的相对误差高达-21.35%,而本模型的评价结果与金相法结果符合得很好,相对误差仅为1.35%.可见,本模型能有效补偿粗糙度引起的超声背散射信号衰减,从而提高晶粒尺寸无损评价的精度.     

双甘氨肽与高定向热解石墨的散射动力学研究（英文）

本文通过反应力场来研究中性双甘氨肽与高取向热解石墨的碰撞动力学过程,分别模拟初始入射角度为0°、20°、45°和70°以及入射能量为481.5 kJ/mol和表面温度为677 K的情况,并且确定和分析了散射产物的角度分布、平动能分布、内能分布和表面滞留时间分布.双甘氨肽是一种多原子分子,具有较多的低频振动模式和较强的表面吸附相互作用,这些使得碰撞过程的表面滞留时间较长和容易造成能量损失,尤其是表面法线方向.由于碰撞分子的动量沿表面法线方向上明显地发生损失,而沿表面平行方向上的动量则会大部分保留,因此,其散射角通常会呈现出超镜面反射分布,并且末态的平动能要远小于所谓硬立方模型的预测值.本文加深了多肽分子与高取向热解石墨碰撞及其能量转移过程的认识和理解,有助于设计在稀薄大气中收集这类大分子的中性气体浓缩器.     

双甘氨肽与高定向热解石墨的散射动力学研究

本文通过反应力场来研究中性双甘氨肽与高取向热解石墨的碰撞动力学过程，分别模拟初始入射角度为0o、20o、45o和70o以及入射能量为481.5 kJ/mol和表面温度为677 K的情况，并且确定和分析了散射产物的角度分布、平动能分布、内能分布和表面滞留时间分布. 双甘氨肽是一种多原子分子，具有较多的低频振动模式和较强的表面吸附相互作用，这些使得碰撞过程的表面滞留时间较长和容易造成能量损失，尤其是表面法线方向. 由于碰撞分子的动量沿表面法线方向上明显地发生损失，而沿表面平行方向上的动量则会大部分保留，因此，其散射角通常会呈现出超镜面反射分布，并且末态的平动能要远小于所谓硬立方模型的预测值. 本文加深了多肽分子与高取向热解石墨碰撞及其能量转移过程的认识和理解，有助于设计在稀薄大气中收集这类大分子的中性气体浓缩器.     

温度和分子间作用对切向动量协调系数的耦合效应

切向动量协调系数(TMAC)是描述气体滑移流动的重要边界条件。运用非平衡分子动力学方法,构建了能够反映流体粒子与壁面粒子相互作用关系的物理模型。结果显示:当壁面存在吸附层或壁面无气体吸附层时,同一势能强度下TMAC值都随着温度的升高而降低;而在吸附层能够解吸附的温度,TMAC值发生突跃。在本文的模拟条件下,气体粒子离开壁面吸附的能力和壁面粒子及吸附层粒子热运动产生的粗糙度决定了TMAC值的分布。     

壁面效应对纳米尺度气体流动的影响规律研究

采用分子动力学方法研究了过渡区纳米通道内的壁面力场对气体剪切流动的影响规律.在纳米尺度下,壁面力场对流场的主导作用更加显著,流动物理量对于壁面条件和系统温度的变化也更加敏感.壁面原子的运动采用Einstein模型模拟,结果表明随着壁面刚度的增加,气体在近壁面区域的速度峰值减小,气体分子与壁面的动量适应性变差.壁面粗糙度通过金字塔形模型来研究,发现无论是主流区域还是近壁区域,壁面粗糙度对流动的影响都非常明显.当粗糙单元高度增大时,气体分子在壁面处的聚集现象明显,与壁面完全动量适应.本文还研究了系统温度对纳米通道流动的影响,结果表明温度的影响是全局性的,温度的升高导致整个通道内流速降低,近壁区域气体密度减小,气-固动量适应性变差.     

“分子束-表面”散射装置研制成功

我国第一台“分子束-表面”散射装置研制成功,并于1985年5月18日通过技术鉴定.该项目是根据1979年真空科学规划,从1982年开始研制,经中国科学院基金会资助由南开大学电子科学系席光康副教授领导的“分子束-表面”研究组完成的.该装置可在单次碰撞条件下进行气体分子与固体表面吸附、解吸、反应(催化)、腐蚀、能量适应等课题研究,从分子(原子)水平揭示表面过程的微观机理,同时可广泛用于能源开发,化工催化、环境保护、真空、材料等国民经济领域里的技术性研究.该装置技术指标如下: 1.真空系统各部分极限与工作压强见表1. 2.在进气压强为6.7×…     

Effect of gas adsorption on momentum accommodation coefficients in microgas flows using molecular dynamic simulations

The tangential momentum accommodation coefficient (TMAC), usually used in slip boundary conditions in micro-gas flows, is reported to be always less than unity and greatly influenced by temperature and the strength of gas–wall interactions. According to the definitions of accommodation coefficients, a proper statistical algorithm in non-equilibrium molecular dynamics method was described and verified. In planar Poiseuille gas flow in a smooth microchannel, the TMAC were calculated considering both the effects of temperature and gas–wall interaction. In the simulation processes, more gas molecules began to be adsorbed near walls under the condition of stronger gas–wall interaction and lower temperature. The gas adsorption resulted in a longer gas–wall interaction time so that the TMAC increased. While the gas–wall interaction became much stronger, more and more gas molecules were adsorbed to form an explicit layer above the wall. The full coverage of gas molecules on the wall prevented further adsorption; therefore the TMAC did not keep on increasing as the interaction strength continued to increase. Meanwhile, the normal momentum accommodation coefficient (NMAC) was also calculated according to the definition. In the isothermal flow, the average gas momentum normal to the wall was in complete accommodation with the wall, and the NMAC was almost unity in smooth micro channels.     

纳米通道内气体剪切流动的分子动力学模拟

采用分子动力学模拟方法研究了表面力场对纳米通道内气体剪切流动的影响规律.结果显示通道内的气体流动分为两个区域:受壁面力场影响的近壁区域和不受壁面力场影响的主流区域.近壁区域内,气体流动特性和气体动力学理论预测差别很大,密度和速度急剧增大并出现峰值,正应力变化剧烈且各向异性,剪切应力在距壁面一个分子直径处出现突变.主流区域的气体流动特性与气体动力学理论预测相符合,该区域内的密度、正应力与剪切应力均为恒定值,速度分布亦符合应力-应变的线性响应关系.不同通道高度及密度下,近壁区域的归一化密度、速度及应力分布一致,表明近壁区域的气体流动特性仅由壁面力场所决定.随着壁面对气体分子势能作用的增强,气体分子在近壁区域的密度和速度随之增大,直至形成吸附层,导致速度滑移消失.通过剪切应力与切向动量适应系数(TMAC)的关系,得到不同壁面势能作用下的TMAC值,结果表明壁面对气体分子的势能作用越强,气体分子越容易在壁面发生漫反射.     

The effect of surface roughness on rarefied gas flows by lattice Boltzmann method

This paper studies the roughness effect combining with effects of rarefaction and compressibility by a lattice Boltzmann model for rarefied gas flows at high Knudsen numbers. By discussing the effect of the tangential momentum accommodation coefficient on the rough boundary condition, the lattice Boltzmann simulations of nitrogen and helium flows are performed in a two-dimensional microchannel with rough boundaries. The surface roughness effects in the microchannel on the velocity field, the mass flow rate and the friction coefficient are studied and analysed. Numerical results for the two gases in micro scale show different characteristics from macroscopic flows and demonstrate the feasibility of the lattice Boltzmann model in rarefied gas dynamics.     

Application of a one-dimensional classical model of atom-oscillator scattering to atom-surface accommodation coefficient theory

A simplified model is presented for classical-mechanical calculation of the energy accommodation coefficient in gas-surface scattering: conservation of the tangential component of momentum of a gas atom is assumed, allowing restriction to a consideration of the changes in only the normal component of momentum, and the solid is represented by a single atom joined by a harmonic spring to a rigid wall; the gas atom-solid atom interaction is modelled by a (different) harmonic spring, the force-constant of which depends on the gas temperature. The model was devised to help point a way to solving some of the outstanding problems in more realistic (lattice) models: one major problem is the existence or non-existence of thermal equilibrium of a gas and a surface if their temperatures are equal, and another is the handling of the phenomenon of trapping, or sticking, of a gas atom at a surface. Some light is shed on both of these (and on some other) problems. Wherever possible, comparison is made with the best available experimental data.     

Translations and rotations are correlated in granular gases

In a granular gas of rough particles the axis of rotation is shown to be correlated with the translational velocity of the particles. The average relative orientation of angular and linear velocities depends on the parameters which characterize the dissipative nature of the collision. We derive a simple theory for these correlations and validate it with numerical simulations for a wide range of coefficients of normal and tangential restitution. The limit of smooth spheres is shown to be singular: even an arbitrarily small roughness of the particles gives rise to orientational correlations.     

Molecular dynamics study of the equilibrium flux of gas molecules to a fractal/rough surface: Effects of gas atom diameter

The frequency of collisions of ideal gas molecules (argon) with a rough surface has been studied. The rough/fractal surface was created using the random deposition technique. By applying various depositions the surface roughness was controlled and, as a measure of irregularity, the fractal dimensions of the surfaces were determined. The surfaces were next immersed in ideal gas and the numbers of collisions with these surfaces were counted. The calculations were carried out using the simplified molecular dynamics simulation technique (only hard core repulsions were assumed). The calculations were performed for various ratios of gas phase atoms diameter to the surface substrate atoms diameter. The results obtained showed that the size of a gas phase atom has crucial influence on the relation between the frequency of collision and the surface fractal dimension     

粗糙纳通道内流体流动与传热的分子动力学模拟研究

为研究粗糙表面对纳尺度流体流动和传热及其流固界面速度滑移与温度阶跃的影响,本文建立了粗糙纳通道内流体流动和传热耦合过程的分子动力学模型,模拟研究了粗糙通道内流体的微观结构、速度和温度分布、速度滑移和温度阶跃并与光滑通道进行了比较,并分析了固液相互作用强度和壁面刚度对界面处速度滑移和温度阶跃的影响规律. 研究结果表明,在外力作用下,纳通道主流区域的速度分布呈抛物线分布,由于流体流动导致的黏性耗散使得纳通道内的温度分布呈四次方分布. 并且,在固体壁面处存在速度滑移与温度阶跃. 表面粗糙度的存在使得流体剪切流动产生了额外的黏性耗散,使得粗糙纳通道内的流体速度水平小于光滑通道,温度水平高于光滑通道,并且粗糙表面的速度滑移与温度阶跃均小于光滑通道. 另外,固液相互作用强度的增大和壁面刚度的减小均可导致界面处速度滑移和温度阶跃程度降低. 关键词： 速度滑移 温度阶跃 流固界面 粗糙度     

Energy accommodation and reactivity of O2 on tungsten

We have determined by direct molecular beam velocity measurements that translational energy accommodation of O₂ molecules scattered from a hot polycrystalline tungsten target is inefficient at high surface temperatures. Translational energy accommodation is inefficient whether the surface is clean or covered with oxygen to a varying extent, even though in the latter case the scattering is diffuse. On a clean tungsten surface the scattering of the O₂ was approximately specular and the reaction probability of O₂ was constant and greater than 90% over the temperature range 1000K to 2800 K. It was shown by simultaneous helium scattering that atomic surface roughness of an oxygen chemilayer, rather than trapping, is a major cause of the observed diffuse scattering of oxygen. At the lowest surface temperature of 1000 K, with an oxygen chemilayer present, the velocity of the most probable number density of the scattered O₂ was lower than in the incoming beam or than that expected for complete equilibration with the surface.