采用态-态模型的热化学非平衡喷管流数值研究

数值求解耦合态-态模型的N₂/N准一维喷管非平衡流方程,获得驻室温度3 000 K~10 000 K,压力1 atm~10 atm条件下的流场参数分布和详细的振动能级分布,分析喷管流动中的宏观和微观特性,并对这类复合占优的流动考察双温度模型中假设的合理性.     

高超声速三维热化学非平衡电离流动计算研究

研究发展了一种计算高超声速三维热化学非平衡电离流动的数值方法。真实气体热力学状态是通过平动-转动温度和电子-振动温度来模拟。对零攻角轴对称钝锥体和有攻角钝锥体的高超声速电离流动,采用隐式有限体积法NND格式,数值求解NS方程。     

液态Co物性的平衡及非平衡分子动力学模拟

本文采用EAM作用势,通过平衡分子动力学(EMD)模拟的方法计算了Co熔体的自扩散系数、剪切粘度等物理性质.同时采用非平衡分子动力学(NEMD)方法计算了Co的剪切粘度.研究表明有关传输性质的计算是可与实验比较的,能够反映出液态Co典型的动力学特性.     

辐射平衡壁温下有限催化模型数值模拟

文章发展了高超声速飞行器辐射平衡壁温下有限催化的数值方法,将数值模拟结果与基于返回舱外形的风洞实验数据进行了对比,并进一步针对典型高超声速飞行器钝双锥研究了辐射平衡壁温下有限催化对气动热环境的影响规律.针对返回舱外形的数值实验表明,完全催化与完全非催化边界条件下壁面热流密度均与风洞实验结果偏差较大,而采用合适的有限催化模型获得的壁面热流密度与风洞实验结果符合良好.针对典型高超声速飞行器钝双锥的研究表明,在辐射平衡温度边界条件下驻点附近氧原子的催化复合系数约为0.17,氮原子的催化复合系数约为0.026,大面积区则分别降为0.005 3和0.01.在驻点热流密度方面,完全催化的壁面热流峰值比有限催化高约21%,而完全非催化的壁面热流峰值比有限催化低约29%.      

稀薄流热化学非平衡DSMC方法模拟中两种位阻因子算法的比较研究

对化学反应进行模拟的关键是找到准确的化学反应抽样几率及位阻因子．本文对国内外应用较普遍的两种计算复合反应位阻因子的方法，即正、逆反应速率法进行了详细的比较，并用不同的分子对这两种方法分别进行了模拟．最后将模拟结果与理论计算结果进行了比较，发现随着稀薄程度的增加；正反应速率法的模拟结果与理论吻合较好．     

热化学非平衡流动的DSMC-ME算法研究

将最大熵方法(Maximum Entropy,缩写为ME)引入Direct Simulation Monte Carlo(DSMC)模拟热化学非平衡流动过程中,构造一个计算非平衡条件下化学反应几率和反应碰撞能量分配的最大熵模型.在DSMC-ME的模拟过程中,对分子间的非反应碰撞,采用传统的Larsen-Borgnakke唯象论模型模拟碰撞分子内能的激发与松弛;对分子间反应碰撞,采用最大熵模型模拟分子间的化学反应和能量交换.通过模拟高空高超声速绕圆柱和低密度高焓绕钝头锥体流动,并与DSMC算法和HEG实验结果比较,论证了DSMC-ME算法的有效性.     

亚微米DSOI MOSFET非平衡热电耦合模拟

本文利用电子-光学声子-声学声子散射非平衡能量热电耦合模型数值模拟了DSOI MOSFET,得到了器件静电势、电子浓度和温度分布、声子温度等分布,分析了其热电性质。结果表明在栅极靠漏区是器件热电特性变化最为显著,DSOI器件自热效应很小,具有很好的热电特性,在亚微米器件中的确存在非平衡能量状态。     

气动激光器喷管非平衡流2维数值仿真

将Anderson的两振型三温度弛豫模型和严海星整理的弛豫数据相结合,采用2维守恒型方程组对按照最小长度喷管型面设计方法设计的、面积比分别为50和20的气动激光器喷管非平衡流场进行了数值仿真。小信号增益计算结果在每个计算点都和J. S. Vamos等人针对这两种喷管的小信号增益测量试验结果符合很好,解决了传统的准1维非平衡流分析方法不能很好地和试验结果相符的问题,对气动激光器喷管性能设计提供了更精确的评估方法。     

Nonequilibrium Thermodynamics of Polymeric Liquids via Atomistic Simulation

The challenge of calculating nonequilibrium entropy in polymeric liquids undergoing flow was addressed from the perspective of extending equilibrium thermodynamics to include internal variables that quantify the internal microstructure of chain-like macromolecules and then applying these principles to nonequilibrium conditions under the presumption of an evolution of quasie equilibrium states in which the requisite internal variables relax on different time scales. The nonequilibrium entropy can be determined at various levels of coarse-graining of the polymer chains by statistical expressions involving nonequilibrium distribution functions that depend on the type of flow and the flow strength. Using nonequilibrium molecular dynamics simulations of a linear, monodisperse, entangled C₁₀₀₀H₂₀₀₂ polyethylene melt, nonequilibrium entropy was calculated directly from the nonequilibrium distribution functions, as well as from their second moments, and also using the radial distribution function at various levels of coarse-graining of the constituent macromolecular chains. Surprisingly, all these different methods of calculating the nonequilibrium entropy provide consistent values under both planar Couette and planar elongational flows. Combining the nonequilibrium entropy with the internal energy allows determination of the Helmholtz free energy, which is used as a generating function of flow dynamics in nonequilibrium thermodynamic theory.     

土卫六探测器高超声速化学非平衡特性数值计算

为了研究土卫六探测器在地球大气和土卫六大气中飞行时气动热环境的差异,采用数值模拟的方法分别对地球大气成分和土卫六大气成分下探测器前方流场内气动热环境进行了研究,得到如下结论:与地球大气条件相比,土卫六大气条件下探测器表面的热流密度较高,其峰值可达到地球大气条件的1倍以上.探测器表面的热流密度先随着高度的减小而增加,而后...     

标模外形化学非平衡流场数值模拟

利用三维并行计算代码求解Navier-Stokes方程,数值模拟标模(ELECTRE)化学非平衡绕流,研究真实气体效应对标模气动热特性的影响,反应模型为Dunn和Kang的7组元7反应化学动力学模型.利用典型弹道点的飞行试验数据验证化学非平衡流计算程序的可靠性.在此基础上,研究不同壁面催化条件下攻角和高度变化对热流的影响.计算表明:真实气体效应主要发生在物面附近很薄的激波层内,并使激波脱体距离减小;完全催化壁驻点热流值高于非催化壁热流值;随着攻角增大,热流分布差异明显,而且攻角越大时,物面电子数密度越小;飞行高度越高,O₂和N₂离解程度越低,驻点热流越低.     

微尺度血液透析的多相数值模拟

建立血液流动的剪切稀化模型,并对3-D微管道内血液多相流动进行数值模拟,得到的结果与实验数据比较显示,该模型不仅能预测微管道内速度分布,还可以体现微尺度下血液流动的F-L效应.为了探索无膜透析可行性,利用该非牛顿两相流模型对T型微槽道内血液透析过程进行数值模拟,结果表明,血浆中质量扩散系数较大的组份很容易从血液扩散到透析液中,实现了组份分离.     

非牛顿流体二维溃坝问题的数值模拟

移动粒子半隐式法(Moving Particle Semi-implicit,MPS)是一种广泛应用于不可压缩自由表面流动的粒子方法。本文通过把非牛顿流体转化为变黏度牛顿流体的处理方法将MPS方法拓展至非牛顿自由表面流动,以Casson流体和Cross流体为例计算了非牛顿流体的二维溃坝问题。将计算结果与前人数据进行了对比,结果吻合较好。同时对比了非牛顿流体与牛顿流体的计算结果,发现非牛顿流体的溃坝前端发展速度较慢。     

Smooth Dynamics and New Theoretical Ideas in Nonequilibrium Statistical Mechanics

This paper reviews various applications of the theory of smooth dynamical systems to conceptual problems of nonequilibrium statistical mecanics. We adopt a new point of view which has emerged progressively in recent years, and which takes seriously into account the chaotic character of the microscopic time evolution. The emphasis is on nonequilibrium steady states rather than the traditional approach to equilibrium point of view of Boltzmann. The nonequilibrium steady states, in presence of a Gaussian thermostat, are described by SRB measures. In terms of these one can prove the Gallavotti–Cohen fluctuation theorem. One can also prove a general linear response formula and study its consequences, which are not restricted to near-equilibrium situations. At equilibrium one recovers in particular the Onsager reciprocity relations. Under suitable conditions the nonequilibrium steady states satisfy the pairing theorem of Dettmann and Morriss. The results just mentioned hold so far only for classical systems; they do not involve large size, i.e., they hold without a thermodynamic limit.     

基于有限体积虚拟区域方法的两相流动直接模拟

为提高计算效率，提出有限体积法离散下的虚拟区域颗粒两相流动直接模拟方法.在控制方程中加入相应的虚拟区域源项，保证了颗粒内部的刚体运动特性.该源项中含有颗粒信息部分及流体信息部分.在每次迭代后，对源项中的流体信息部分进行更新，从而更好地保证颗粒内速度的刚体分布.计算静止颗粒圆柱绕流及单个颗粒的沉降过程，验证了算法的准确性.     

Computer Simulation of Nonequilibrium Growth of Crystals in a Two-Dimensional Medium with a Phase-Separating Impurity

Two-dimensional nonequilibrium growth of crystals (quasistable faceted and dendritic) in the presence of a phase separating impurity is studied by computer simulation. It is shown that there is a gradual modification in this system from quasistable faceted growth to the formation of dendrites when the impurity concentration increases. If there is dendritic growth in the presence of a phase-separating impurity, the cyclic changes in the morphology, expressed through the periodic occurrence of tertiary branches of a dendrite, are observed when the phase-separating impurity concentration is raised. This behavior of the morphology is considered as a reentrant nonequilibrium phase transition.