基元反应

对流项和化学反应项采用时间分裂法，分别用TVD格式和基元反应模型进行处理。

Using time splitted algorithm , the convection term is solved with TVD method and the chemical reaction is dealt with elementary reaction model .

水气转换反应（WGSR）是一个重要基元反应，产生的氢可参与加氢脱硫作用；

The water gas shift reaction ( WGSR ) is an important and elementary reaction in which hydrogen could be generated , and the hydrogen is necessary for hydrogenating desulfurization .

计算了Zn存在条件下，中间体的吸附以及加氢基元反应的活化能。

The adsorption energies of the reaction intermediates and the activation energies for the elementary reactions are calculated .

蓝焰反应阶段主要是甲醛氧化成CO的过程，H2O2的热分解是控制该阶段反应最重要的基元反应，也是OH自由基的主要来源；

Blue-flame reaction is controlled by H_2O_2 decomposition , which is the main source of OH at HTR .

本文采用差分和MonteCarlo相结合的方法求解PDF的输运方程，并考虑了详细的化学反应机理（共19个组分，73个基元反应）。

An algorithm which combines finite difference and Monte Carlo method is used to solve the PDF equation .

简化CH4/O2/N2基元反应模型在爆轰模拟中的应用

An application of reduced CH_4 / O_2 / N_2 reaction mechanism on numerical simulation of detonation

对天然气再燃还原NOx建立了简化模型，该模型包括40种组分（基团）及111个基元反应。

A skeletal kinetic modeling of natural gas reburning was build . It included 40 species and 111 reaction equations .

许多工业反应过程都涉及到CO的催化氧化，譬如低温水煤气变换、燃料电池反应等，CO的催化氧化即是其基元反应之一。

Many industrial reaction processes involves the catalytic oxidation of CO , such as low-temperature water-gas shift , fuel cell reaction , CO oxidation catalysts , which is one of its elementary reactions .

柴油的着火过程是退化分支链的反应过程，根据CH4基元反应的特点，分析CH4对柴油退化分支链反应机理的影响，提出一种修正的Shell模型，并进行了试验分析。

The characteristic of elementary reactions of methane is discussed and its effects on degenerate chain branching reactions of diesel are analyzed , and thus a simplified modification to Shell model is made .

在此基础上，分别计算了不同H覆盖率下苯加氢过程中的六步基元反应的活化能，发现高覆盖率的H对加氢过程的进行有很重要的作用。

Based on this , the activation energies for the six elementary reactions in hydrogenation of benzene to cyclohexane are calculated in both low and high H coverages , and the high H coverage is found to be very crucial for the reaction .

提出了一套用于描述甲烷-空气层流预混火焰的含有N化学和C2化学反应的半详细化学动力学机理，由79个基元反应和32种物质组成，根据需要可进一步简化。

A semi detailed chemical kinetic mechanism contain N and C 2 chemical reaction for describing methane air laminar premixed flame is proposed , including 79 element reactions and 32 species , It can be simplified according to practical problems .

羰基钴催化的氢甲酰化反应循环中乙烯插入、羰基插入、H2氧化加成和脱氢还原的基元反应步骤的活化位垒分别为2.11，16.22、33.03和10.71kcal／mol。

The activation energies of olefin insertion , carbonyl insertion , H2 oxidative addition and aldehyde reductive elimination fundamental steps catalyzed by HCo ( CO ) 3 , are 2.11 , 16.22 , 33.03 and 10.71 kcal / mol , respectively .

文中以对向流扩散火焰为对象，利用详细的基元反应动力学模型研究了燃料稀释对富氧空气/甲烷扩散火焰中氮氧化物生成的影响，稀释剂为N2或CO2。

With a counter-flow diffusion flame serving as an object of research the impact of fuel dilution on the NO_x formation in an oxygen-rich air / methane diffusion flame was studied with the help of a fully developed elementary reaction-dynamics model .

首次将MonteCarlo模拟用于稀土催化剂催化1，3-丁二烯气相聚合体系和苯乙烯本体聚合高粘体系，验证聚合反应机理和动力学模型，深入讨论了反应条件和各基元反应对聚合的影响。

Monte Carlo method has been firstly applied to simulate the polymerization systems catalyzed by rare earth compounds , including the gas phase polymerization of 1,3-butadiene and the high viscous bulk polymerization system of styrene , by which the polymerization mechanisms and kinetic processes are fully discussed .

本文采用基元反应模拟H2-O2（N2）混合气体的着火过程，得到了不同散热和不同燃料-氧化剂初始浓度比条件下着火临界曲线。

Ignition process of H2-O2 ( N2 ) mixture in an airtight system are simulated by using detailed chemistry , and ignition limits at different conditions of heat loss and ratio of fuel to oxidation are obtained .

构建了可应用于均质充量压燃（HCCI）发动机的二甲基醚（DME）详细化学反应动力学M燃烧模型，该模型包含97种物种和457个基元反应。

A new detail chemical kinetic model of dimethyl ether ( DME ), combustion model M , consisting of 97 species and 457 key reactions , was built to study the combustion of and emission from homogeneous charge compression ignition ( HCCI ) engine .

采用二阶精度频散控制耗散格式（DCD）和8组分20个方程的基元反应模型，对轴对称变截面管道中氢氧爆轰波传播进行数值模拟。

Propagation of hydrogen-oxygen detonation wave in an abruptly expanding chamber and a gradually expanding chamber was simulated by solving the axisymmetrical Euler equations . The dispersion - control dissipation scheme ( DCD ) and a detailed chemical reaction kinetics model with 8 sections 20 reactions were adopted .

试论细致平衡、质量守恒在化学动力学中的应用&从细致平衡、质量守恒看速率常数和平衡常数及基元反应总反应的关系

Application of Fine Equilibrium and Conservation of Mass in Chemical Dynamics

量子含时波包方法研究基元反应的非绝热动力学过程

Nonadiabatic Studies of the Elementary Chemical Reactions by Time-dependent Wave Packet

报导几个基元反应动力学微机计算图形。

Microcomputer calculation graphs of elemental reaction dynamics are given .

该模式共有79个模式物种，239个基元反应。

The model altogether had 79 model species , 239 elementary reactions .

对所有基元反应进行量子化学计算予以确认。

All the elemental reactions were confirmed through calculation of quantum chemistry .

铜钴催化剂上碳链增长基元反应动力学的研究

Kinetics in carbon chain growth elementary reaction on Cu-Co catalyst

这两步平行的基元反应也是总反应的控制步骤。

Both are the slower steps in the overall reaction .

气相爆轰基元反应模型数值模拟

Numerical simulation of gaseous detonation with detailed chemical reaction model

几个重要的基元反应的动力学研究

Dynamic Study of the Several Important Elementary Chemical Reactions

分形结构双分子基元反应扩散动力学理论分析

Analysis on Theory of Bimolecular Base-Unit Diffusion Reaction Kinetics

易燃混合气体爆炸完全基元反应模型数值模拟

Numerical simulation of explosion of combustible gaseous mixture with detailed chemical reaction model

针对若干重要的基元反应，在不同温度、压力条件下进行动力学计算。

Kinetic calculations also performed to several elementary processes at different temperatures and pressures .

改性羰基钴催化氢甲酰化反应系列基元反应的理论研究

Theoretical Study on the Mechanisms of Some Elementary Reactions Catalyzed by Modified Carbonyl Cobalt