双分子反应扩散系统中化学波的数值模拟

采用理论分析和数值模拟研究双分子反应扩散系统中的化学波。建立该系统的理论模型,给出系统的动力学分析、存在化学波的必要条件化学波波速的最小值,并用数值方法模拟不同参数情况下反应物和催化剂的浓度分布波形。     

低浓度三分子模型局域定态耗散结构

考虑反应物Ａ的反应和扩散机制,研究了低浓度三分子模型局域定态耗散结构。结果表明,在低浓度条件下局域化学振荡和化学波现象也可能产生。     

多孔催化剂内二级反应反应物浓度分布及催化剂效率因子

应用变量代换、摄动分析和级数展开的方法, 求解了颗粒催化剂内二级反应的反应扩散方程, 得到了催化剂颗粒内的反应物浓度分布的级数近似解, 并由此得到了效率因子表达式, 与数值解比较表明计算精度较高     

带平方衰减项的三分子自催化半开放反应扩散系统中的化学波

建立了半开放系统中带平方衰减反应的三分子自催化反应扩散理论模型,给出了系统的动力学分析,得到了模型的动力系统在相空间的平衡点、化学波产生的条件、能够产生的化学波类型。研究了行波解所具有的性质,编制了有限差分法计算程序,通过计算验证了理论分析结果。自催化反应产生越来越多的催化剂,而平方衰减反应会消耗磁化剂。因此,能否产生化学波取决于反应系数与衰减系数的关系能否满足k=k2/k1u20<1。与带平方衰减的平方自催化反应扩散开放系统相比,由于边界对催化剂不是开放的,因此衰减系数在系统能否生成化学波方面起着决定性作用。     

硝酸盐-硫酸-试亚铁灵体系中化学波的研究

用实验研究和理论分析的方法对硝酸盐－硫酸－试亚铁灵体系中的化学波现象进行研究。得到了该反应物的初始浓度与波速的关系,建立了反应的理论模型,给出了模型的动力学分析。结果表明该反应体系呈现前沿波形且波速与反应物的初始浓度有着十分密切的关系。     

Belousov—Zhabotinski反应的分支点分析

以铈离子为催化剂,丙二酸被溴酸氧化的化学反应,即 3H~ 3BrO_3~- 5CH_2(COOH_2)→3BrCH(COOH_2) 2HCOOH 4CO_2 5H_2O称为Belousov-Zhabotinski反应(简称B-Z反应)。这类反应的某些反应物浓度随时间呈周期性变化,是化学振荡反应。一定实验条件下,在这类反应中还可观察到层状结构(称为一维空间周期结构)和平面上的扩散波结构(称为二维时空周期结构)。这类     

合成气一步法制二甲醚双功能催化剂的内扩散效率因子

对于合成气一步法制二甲醚双功能催化剂,选取CO和CO2加氢反应及甲醇脱水反应为关键反应,建立了以CO、CO2及二甲醚为关键组分的扩散-反应模型。在反应温度220~260℃、压力5 MPa、空速1 000~2 500 h-1的条件下,在内循环无梯度反应器中测定了合成气制二甲醚的宏观反应速率,并得到了关键组分内扩散效率因子。3种关键组分的内扩散效率因子均在0.11~0.64之间,说明内扩散对反应结果影响严重。使用正交配置法求解扩散-反应模型,计算得到的催化剂内扩散效率因子与实验值的相对误差绝对值的平均值在10%以内,说明该模型是适用的。讨论了催化剂内部关键组分的摩尔分数分布情况及温度对内扩散效率因子的影响。     

阳离子交换树脂催化古龙酸甲酯的非均相动力学

以阳离子交换树脂H11为催化剂催化合成2-酮基-L-古龙酸甲酯。考察了催化剂的内外扩散、反应温度、反应物浓度配比、催化剂浓度对反应的影响,得到了最佳反应条件,反应最高产率可达到97％。还考察了催化剂的失活性,发现H11是一种理想的催化剂,连续反应4次都不影响催化效果。反应数据用Langmuir-Hinshel-wood模型拟合,通过验证反应模型符合反应原理,表面反应是关键的控速步骤,反应活化能为32kJ／mol。     

在Pd/γ-Al2O3催化剂上液相苯加氢的反应动力学

采用Pd／γ-Al2O3催化剂,在排除扩散影响的条件下,研究了液相苯催化加氢制环己烷的反应动力学。实验测定了反应温度、氢气压力、反应物浓度等因素对反应速率的影响,反应温度研究的范围为393～453K,氢气压力为1．1～3．8MPa。研究结果表明,液相苯加氢反应对苯表现为零级,对氢压表现为一级,反应活化能为43．88kJ／mol。运用该动力学模型对在较低苯浓度下进行的加氢反应进行了预测,预测值与实验值能较好地吻合。     

喹啉催化加氢机理的量子化学研究

利用固定催化剂晶胞结构参数 ,用分子动力学方法全参数模拟优化了喹啉分子在具有不同硫原子缺陷的硫钼镍催化剂晶体表面的吸附过程 ,得到了反应物分子在催化剂晶体表面的最稳定吸附态 ,有效地判断了不同晶格催化剂对反应物吸附强弱及对反应物的活化程度。以氢、碳原子间距离为横坐标 ,其对应的能量值为纵坐标 ,建立了氢原子进攻喹啉分子的加氢坐标系及加氢反应模型 ,求出了反应活化能 ,从而判断不同催化剂晶体表面结构对催化剂活性的影响。结果表明 ,晶体上硫原子缺陷越多 ,反应物分子越易与活性中心镍原子相结合 ,越容易使反应物分子活化 ,反应所需的活化能就越小。     

Parametric effects on the combustion flow field of a typical strut-based scramjet combustor

The flame-holding mechanism in hypersonic propulsion technology is the most important factor in prolonging the duration time of hypersonic vehicles.The two-dimensional coupled implicit Reynolds-averaged Navier-Stokes equations,the shear-stress transport k-ω turbulence model and the finite-rate/eddy-dissipation reaction models were used to simulate the combustion flow field of a typical strut-based scramjet combustor.We investigated the effects of the hydrogen-air reaction mechanism and fuel injection temperature and pressure on the parametric distributions in the combustor.The numerical results show qualitative agreement with the experimental data.The hydrogen-air reaction mechanism makes only a slight difference in parametric distributions along the walls of the combustor,and the expansion waves and shock waves exist in the combustor simultaneously.Furthermore,the expansion wave is formed ahead of the shock wave.A transition occurs from the shock wave to the normal shock wave when the injection pressure or temperature increases,and the reaction zone becomes broader.When the injection pressure and temperature both increase,the waves are pushed out of the combustor with subsonic flows.When the waves are generated ahead of the strut,the separation zone is formed in double near the walls of the combustor because of the interaction of the shock wave and the boundary layer.The separation zone becomes smaller and disappears with the disappearance of the shock wave.Because of the horizontal fuel injection,the vorticity is generated near the base face of the strut,and this region is the main origin for turbulent combustion.     

标量FDTD法分析渐变折射率光波导模场分布

用标量时域有限差分法（Finite-differece Time-domain Method,FDTD法）分析了渐变折射率平面光波导中基模的模场分布情况，采用平面光波、球面光波、高斯光波等5种不同形态的光波激励同一波导，借助计算机进行数值求解，得到的光场分布图在光场传播达到稳定后完全相同，说明波导的模式与光波形态无关，只与波导结构和光波波长有关，结果表明该方法直观、精确、快速，并与解析法分析的结果一致。     

基于三角形剖分的复杂GPR模型有限元法正演模拟

针对基于矩形网格剖分的时域有限差分法(FDTD)和有限单元法(FEM),对于物性参数分布复杂或几何特征不规则的模型适应性差的问题,从雷达波所满足的Maxwell方程出发,推导探地雷达(GPR)有限元波动方程,通过采用三角形网格剖分和线性插值基函数,在满足时间步长与空间网格差分稳定性前提下,应用Galerkin有限单元法求解GPR波波动方程;同时为消除FEM进行GPR正演模拟时来自截断边界处的超强反射,采用透射边界条件把GPR波在截断边界处的反射波透射出去,进而压制来自截断边界处的反射波。然后,编制GPR有限元正演模拟的Matlab程序。应用该程序分别对起伏分界面、"V"字形2个复杂地电模型进行FEM正演模拟,得到基于三角形网格剖分的FEM正演模拟GPR剖面图,并把该正演模拟剖面图与常规的基于矩形剖分的FEM正演模拟剖面图进行对比,结果表明:基于三角形剖分的FEM对于复杂GPR模型的物性参数分界面拟合更好,其模拟所得的正演剖面与实际模型更相符,具有更高的模拟精度,更有利于指导雷达剖面的数据解译。     

Molecular dynamics simulations of non-Fourier heat conduction

Unsteady heat conduction is known to deviate significantly from Fourier＇s law when the system time and length scales are within certain temporal and spatial windows of relaxation. Classical molecular dynamics simulations were used to investigate unsteady heat conduction in argon thin films with a sudden temperature increase or heat flux at one surface to study the non-Fourier heat conduction effects in argon thin films. The studies were conducted with both pure argon films and films with vacancy defects. The temperature profiles in the argon films showed the existence of mechanical waves when the thin film was suddenly heated and the wave nature of the heat propagation. The flux phase relaxation time, Zq, and the temperature phase relaxation time,τt, were calculated from the temporal variations of the energy flux and temperature distribution in the film. Comparisons of the MD temperature profiles with temperature profiles predicted by Fourier＇s law show that Fourier＇s law is not able to predict the temperature variations with time. Different film thicknesses were also studied to illustrate the variation of the time needed for the films to reach steady-state temperature profiles after a sudden temperature rise at one surface and to illustrate the finite speed of the energy waves.     

Effects of gravity waves on the distributions of O3 and OH in the mesopause region

A dynamical-photochemical model of atmospheric gravity waves is used to study the influences of gravity waves on distributions of atmospheric minor species through transportation and photochemical reactions. We mainly study the effect of gravity waves on the distributions of atmospheric trace gases through the nonlinear photochemical reactions. O₃ and OH are taken as examples in this note. The calculations indicate that the effect of gravity waves on the distributions of atmospheric trace gases is mainly through the nonlinear photochemical reactions in the mesopause region. The contribution of the nonlinear photochemical reaction caused by gravity waves can exceed the nonlinear transportation and the eddy diffusion.     

激光超声测量金属材料弹性常数实验与有限元分析

利用激光诱导产生的多种模态超声波的波速反演金属铝板的弹性常数.实验中将脉冲激光聚焦成线源在铝板表面诱导超声波,采用双通道非接触接收表面波的时域信息并测算其速度.在有限元分析中,将激光等效为时间和空间上均满足高斯分布的脉冲载荷,建立热力耦合分析模型对激光诱导超声波的过程进行模拟,提取超声信号的时域信息并计算表面波和纵波速度,利用声弹性方程得到铝的弹性常数.数值结果与理论值相吻合,表明建立的激光超声力学模型能够有效模拟激光诱导超声波的物理过程,为进一步利用激光超声技术研究材料力学性能提供了依据.     

Approximate solution for nonlinear model of the second and half order reactions in porous catalyst by decomposition method

The problem of the process of coupled diffusion and reaction in catalyst pellets is considered for the case of second and half order reactions. The Adomian decomposition method is used to solve the non-linear model. For the second, half and first order reactions, analytical approximate solutions are obtained. The variation of reactant concentration in the catalyst pellet and the effectiveness factors at φ＜10 are determined and compared with those by the BAND's finite difference numerical method developed by Newman. At lower values of φ, the decomposition solution with 3 terms gives satisfactory agreement with the numerical solution; at higher values of φ, as the term number in the decomposition method is increased, an acceptable agreement between the two methods is achieved. In general, the solution with 6 terms gives a satisfactory agreement.     

A finite difference approach to the diffusion equation in electrical conductivity tomography

In the study of electrical conductivity tomography using low frequency electromagnetic waves, the equation that describes the EM field is a diffusion equation. In this paper, a stable finite difference method called Peaceman-Rachford scheme is used to solve the diffusion equation. The solution is derived in detail and a computer simulation is given. The calculated EM data are shown in waveforms. The simulation result shows that this method is simple and accurate. The EM data in time domain can be transformed to a wave field in time-like domain by an integral transformation and the traveltime data can be calculated. Compared with the theoretical value, the first travel time data obtained through transformation have a normalized mean square error of 5 percent, which proves the method to be accurate. Supported by the National Natural Science Foundation of China Cai Qin: born in Nov. 1973, graduate student