化学反应生成物浓度预测、控制数学模型的研究

根据化学动力学理论,由化学反应速率的定义,利用机理分析法以及反应速率微分方程,对化学反应的生成物浓度与时间、温度的关系进行了定性、定量分析.根据不同的反应条件,深入研究并建立及推广了生成物浓度数学模型.经实验检验,建立的数学模型具有高度的概括性、准确性,可应用于预测、控制化学反应系统、优化工艺过程.     

室内细颗粒物碰撞模型及碰撞结果讨论

为了研究室内细颗粒物凝并机理,基于统计平均及颗粒物随机运动的思想对室内细颗粒物碰壁数和细颗粒物之间发生对心碰撞的概率进行了总结计算,并对碰撞之后的结果进行了定量和定性的分析,得到了0.3μm的DOP颗粒的最终压缩变形与碰撞发生初始速度以及碰撞效率随粒径变化曲线.颗粒物碰撞后凝并的可能性会随着颗粒碰撞初速度的增加而降低,小粒径颗粒发生碰撞后凝并的可能性一般会大于大粒径颗粒,碰撞效率随粒径的增大而减小.     

Rydberg Cs原子与CCl4分子的碰撞电离特性

利用原子分子交叉束装置进行了Rydberg铯原子与四氯化碳分子碰撞电离的实验研究 ,发现在铯原子主量子数n =30～ 5 0的范围内 ,其碰撞电离速率常数不符合准自由电子模型的预期 ,并对此进行了初步的分析讨论 .     

流经有热源多孔平板并伴有化学反应的传热传质混合对流MHD流动

对流经无限竖直多孔平板的不可压缩粘性导电流体,稳定的传热传质混合对流MHD流动问题,给出了精确解和数值解.假定均匀磁场横向作用于流动方向,考虑了感应磁场及其能量的粘性和磁性损耗.多孔平板有恒定的吸入速度并均匀地混入流动速度.用摄动技术和数值方法求解控制方程.得到了平板上速度场、温度场、感应磁场、表面摩擦力和传热率的分析表达式.相关参数取不同数值时,用图形表示出问题的数值结果.讨论了从平板到流体的Hartmann数、化学反应参数、磁场的Prandtl数,以及包括速度场、温度场、浓度场和感应磁场等其它参数的影响.可以发现,热源/汇或Eckert数的增大,极大地提高了流体的速度值.x-方向的感应磁场随着Hartmann数、磁场的Prandtl数、热源/汇和粘性耗散的增大而增大.但是,研究表明,随着破坏性化学反应(K0)的增大,流动速度、流体温度和感应磁场将减小.对色谱分析系统和材料加工的磁场控制,该研究在热离子反应堆模型、电磁感应、磁流体动力学传输现象中得到了应用.     

T型管中冷热流体混合过程热波动大涡模拟

在FLUENT平台上,运用大涡模拟湍流模型及Smagorinsky-Lilly亚格子模型,对T型混合结构中的温度波动进行了模拟.获得了分别用于描述时均温度和温度波动强度的无量纲时均温度和无量纲均方根温度.分析了用于热疲劳分析和生命周期评价关键参数,即温度波动的功率谱密度函数.对不同条件下的混合过程进行了模拟,分析不同Reynolds数Re和Richardson数Ri对混合过程和热波动的影响.     

气固两相流和气液两相流的掺混问题

在工业生产中气固两相流和气液两相流的掺混是一个常见问题.在这个掺混流动过程中,颗粒团将形成,且在颗粒碰撞聚结效应和分裂效应相平衡时,颗粒团将具有稳定半径.本文引入了颗粒团线尺度数密度分布函数n(a,,t),从分子运动论的观点出发,导出了颗粒团线尺度数密度分布函数的控制方程.最后,在气相流速非常缓慢的情况下,得到了颗粒团平均稳定半径的表达式.     

热阴极直流放电等离子体化学气相淀积金刚石膜过程中等离子体环境的研究 *

利用光发射谱和Langmuir探针对热阴极直流放电等离子体化学气相淀积(PCVD)金刚石薄膜的等离子体环境进行了原位诊断 ,根据探针和光谱诊断结果定量地计算了在放电电流密度变化过程中基态氢原子和基态CH基团数密度的变化 ,发现基态和激发态的原子氢和CH基团的数密度均因放电密度增加而提高 .电子密度、CH发射的相对强度均随放电电流密度的增加而线性增加 ,而不同的含碳活性粒子的产生与电子温度的升高有关 .将诊断结果与金刚石的生长相联系 ,表明激发态的原子氢的产生促进了金刚石的生长 ,等离子体环境中电子温度和密度的增加对金刚石生长速率提高起着重要的作用 .     

化学反应速率的量子理论

本文分析了Eyring的绝对反应速率理论的假设基础,指出此理论的反应物与过渡态在反应过程中总是处于化学平衡的假设是不能成立的.文中由薛定谔的非定态方程推导了反应的微观速率常数,并由假定始态分子处于统计平衡。推导了化学反应的宏观速率常数的表达式.在主要特征上,此表达式同Eyring的公式是相同的,不同的是反应速率常数除了同反应的活化能有关外,还同过渡态到产物态的相互作用矩阵元有关.由此本文证明了在反应过程中轨道对称性守恒的定律.     

在有一级化学反应时粘弹性流体流经无限竖直多孔平板时的边界层流动

在有一级化学反应时,研究不可压缩的粘弹性流体,在竖直多孔连续运动平板上的不稳定自然对流.控制方程用隐式有限差分法进行数值求解.与解析解的结果比较,证明所选用的数值方法有效.详细图示了速度分布的数值结果.研究了粘弹性参数、无量纲化学反应参数和平板运动速度,对稳定的速度分布、与时间相关的摩擦因数、Nusselt数和Sherwood数的影响.     

非Darcy多孔介质中的非线性对流

利用温度-浓度-密度关系,研究非Darcy多孔介质中的自由对流问题.对于不同的惯性参数、传递参数、Rayleigh数、Lewis数、Soret数和Dufour数,分析了非线性温度参数和浓度参数对非线性对流的影响.浮力对对流起着辅助的附加作用,当惯性作用不计时,切向速度随着非线性温度和浓度的增加而急剧地增加.然而,当惯性效应不为0时,非线性温度和浓度对切向速度的影响是有限的.对两个传递参数、惯性影响参数以及控制非线性温度和浓度的其他参数,取不同的数值时,浓度分布有点儿变化,并在不同的范围内传播.随着非线性温度和浓度的增加,传热/传质在很大的范围内变化,这取决于是Dacry多孔介质,还是非Darcy多孔介质.当所有的影响(惯性的影响、两个传递系数的影响、Soret和Dufour的影响)同时为0/不为0,在非线性温度/浓度参数以及浮力的共同作用下,分析了传热/传质的变化.发现在Darcy多孔介质中,温度和浓度以及它们的交叉扩散,对传热/传质的影响,要比非Darcy多孔介质要大.发现了浮力的负面作用,随着非线性温度系数的增加,传热/传质率是提高的,而随着非线性浓度系数的增加,传热/传质率是下降的.     

Mixing Model Based on Parameterized Scalar Profiles

The composition fields in turbulent reacting flows are affected by turbulent transport (macromixing), molecular diffusion (micromixing), and chemical reactions. In the joint velocity-composition probability density function transport equation the highly nonlinear macromixing and chemical reaction terms appear in closed form. This is a considerable advantage over second moment closure methods. Micromixing on the other hand requires modelling and especially for turbulent combustion accurate mixing models are crucial. In this paper we present an approach to model the mixing of scalars, e.g. species mass fractions or temperature, based on considering one-dimensional parameterized scalar profiles (PSP). (© 2005 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Parameterized Scalar Profile Mixing Model for Turbulent Combustion Simulations

The composition fields in turbulent reacting flows are affected by turbulent transport (macromixing), molecular diffusion (micromixing), and chemical reactions. In the joint velocity-composition probability density function transport equation the highly non-linear macromixing and chemical reaction terms appear in closed form. This is a considerable advantage over moment closure methods. Micromixing on the other hand requires modeling and especially for turbulent combustion accurate mixing models are crucial. Our approach to model the mixing of scalars, e.g. species mass fractions or temperature, is based on considering one-dimensional parameterized scalar profiles (PSP). Here, an extension of the PSP mixing model to inhomogeneous flows is presented. (© 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Reaction-diffusion models from the Fokker-Planck formulation ofchemical processes

A Fokker-Planck-type model is proposed to describe the kineticsof certain chemical reactions. In particular, the competitionbetween transport and reaction processes is analysed. The studyis carried out considering various scalings of interaction,measured by the exponent of a small parameter related to themean free path. In the most significant case of competitionbetween both effects, the lowest-order density in the asymptoticexpansion obeys a reaction-diffusion equation. Such an equationwas earlier considered as the starting point in the study ofthese processes by other authors (e.g. by Schlgl). For otherinteraction scalings, the prevalence of chemical processes impliesthat the lowest-order density is determined by the (algebraic)equations of chemical equilibrium. In contrast, when transportprevails, the reaction terms affect only higher-orderdensities.     

Collisionless Flow in Vacuum Traps

Molecules stream in collisionless flow out of a reservoir intoan axially symmetric tube consisting of two equal and oppositelyinclined conical frustra—a shape used in industrial vacuumtraps. In the general case there is a baffle in the centre ofthe tube. Some of the molecules strike the wall of the tube,some the baffle, and are reflected; eventually they either flyback into the reservoir or escape out of the tube into the vacuumbeyond. Other particles stream directly from the reservoir intothe vacuum without any collisions with a surface. The impact density of molecules along the wall in the steadystate is determined by a system of integral equations, fourin all when the baffle is present, otherwise two. These numberscan be reduced by half by utilizing certain combinations ofthe equations, suggested by the physical system, that yieldanalytical relations between the impact densities. The remainingintegral equations are solved numerically. One of the kernelshas an indeterminacy corresponding to the kink in the longitudinalcross-section of the tube, but the existence and uniquenessof the solution is established by analytical means. The resultsof calculations of the molecular impact density on the surfacesand the conductance of the tube with baffle for a number oftypical systems are given in graphical form.     

PERIODIC REACTION AND TURBULENCE OF CHEMICAL BRUSSELATOR

In this paper,we discuss the reaction model of tri-molecules and the exi- stence of periodic reaction under certain original density conditions of two ob- jects without diffusion phenomena.We prove that the periodic reaction exhibit some chemical phenomena that violate the second law of thermo-mechanics. Finally,we research similar properties and phenomena concerning Belousov- Zhabotinsky reaction model.     

壁面马赫数分布规律可控的新型内收缩基准流场设计方法

根据有旋特征线理论,设计出了沿程马赫数下降规律可控的轴对称基准流场,分析了基准流场的几何参数(前缘压缩角及中心体半径)的影响规律,发现选取较小的前缘压缩角和中心体半径有利于得到性能优良的基准流场;然后在设计状态Ma=6时研究了三种典型的马赫数下降规律对这种轴对称流场性能的影响。最后考虑了粘性的影响,并进行了粘性修正探索,结果表明,采用附面层位移厚度修正方法后,基准流场的壁面压力分布和无粘情况吻合良好。      

Modelling and Simulation of Curing Processes of Epoxy Resin

During the curing reaction, the adhesive changes its thermomechanical material behaviour from a viscous fluid to a viscoelastic solid. This phase transition is an exothermal chemical reaction which is accompanied by thermal expansion, chemical shrinkage and changes in temperature. In this work the numerical simulation of the curing process will be presented. The material model for the implementation is presented in [1]. For the implementation of the material model the consistent tangent operator has been derived. In the presentation, experimental data and simulation are shown. (© 2009 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Investigation of the temperature strain relaxation of urethane elastomers by the opticomechanical method and infrared spectroscopy

The data of an experimental investigation of polyester- and polyether-based elastomers are presented. The elastomers were investigated in creep while increasing the temperature in steps of 20°C. Infrared absorption spectra were obtained for a series of loads and temperatures and the variation of the total orientation of the molecular structure (birefringence) and the growth of the deformation with time were recorded. An attempt is made to interpret the changes in the rates of orientation of the molecular structure by varying the concentration of certain characteristic chemical bonds.Translated from Mekhanika Polimerov, No. 3, pp. 437–441, May–June, 1975.     

Auto-ignition of diesel spray using the PDF-Eddy Break-Up model

This work presents the development and implementation of auto-ignition modelling for DI diesel engines by using the PDF-Eddy Break-Up (PDF-EBU) model. The key concept of this approach is to combine the chemical reaction rate dealing with low-temperature mode, and the turbulence reaction rate governing the high-temperature part by a reaction progress variable coupling function which represents the level of reaction. The average reaction rate here is evaluated by a probability density function (PDF) averaging approach. In order to assess the potential of this developed model, the well-known Shell ignition model is chosen to compare in auto-ignition analysis. In comparison, the PDF-EBU ignition model yields the ignition delay time in good agreement with the Shell ignition model prediction. However, the ignition kernel location predicted by the Shell model is slightly nearer injector than that by the PDF-EBU model leading to shorter lift-off length. As a result, the PDF-EBU ignition model developed here are fairly satisfactory in predicting the auto-ignition of diesel engines with the Shell ignition model.