Based on the conception of simple stoichiometric reaction, a two-tier optimization method for complex reaction path synthesis problems is addressed. 在简单计量系数反应方程的基础上,对复杂反应路径综合问题提出了双层优化法。
Effect of Fe Addition on the Reaction Path and Behavior of Combustion Synthesis in Ti-Si System Fe添加对Ti-Si系燃烧合成反应路径及行为的影响
The Reaction Path and Products of Self-propagating High-temperature Synthesis in Cr-Ti-B_4C System Cr-Ti-B4C体系自蔓延高温合成反应路径及产物
Study on reaction path: citric acid complexed metal ion through NH_4~+ and NO_3~-participated gel formation as a whole; 研究各反应历程发现:柠檬酸通过NH4~+与金属离子络合,NO3~-作为一个整体参与了成胶;
Reaction path simulation on Np and Pu in loess-groundwater system Np、Pu在黄土地下水系统中的反应路径模拟
Mass Closed Cycle Approach to Reaction Path Synthesis 物质封闭循环的反应路径综合方法
Furthermore, the reaction path information is discussed in detail. 同时我们又详细的讨论了反应途径信息。
Quantum Topological Study on the Reaction Path of 1,1-Dehydrogenation of Methylenimine 甲亚胺1,1-脱氢反应途径的量子拓扑研究
So the first reaction is the main reaction path. 显然,从动力学角度看,第一个反应是很容易发生的,第一个反应为主要的反应。
Multi-objective optimization of reaction path synthesis with consideration of reacting kinetics 考虑动力学的反应路径多目标优化方法
On this basis, the dynamical properties along the reaction path and CVT ( canonical variational theory) rate constants with correction of tunneling effect are investigated by reaction path Hamiltonian theory and variational transition state theory. 在此基础上,计算沿反应途径的动态学性质和正则变分过渡态理论的速率常数,并进行隧道效应校正。
The minimum-energy path was calculated by the intrinsic reaction coordinate theory ( IRC) at the above theory level, then the reaction path along the IRC was discussed. 在相同理论水平上用内禀反应坐标理论(IRC)对最小能量途径进行计算,并进行了详细的讨论。
Estimation of Reaction Path from Thermodynamic Data by Using Numerical Method 数值方法从热力学数据估算化学反应途径
The present status of the theoretical study of intermediate, transition state and reaction path of organic reaction 有机化学反应中间体、过渡态及反应途径的理论研究现状
The produced hydrogen radical from the whole processes gives another principal product, H2.The CHxO reaction path is more favored than the CHx alternative. 整个反应过程中所产生的H自由基之间和化合反应产生了反应的另一主产物H2。
The two-diradical T_1/ S_0 intersystem crossing points were located along the reaction path. 沿着反应路径找到了2个T1/S0势能面交叉点,其结构都类似于双自由基。
Addition of inhibitor on free radical ( tert-butyl alcohol) reduced ozone degradation of 2,4-D obviously, showing the importance of free radical reaction path on the 2,4-D degradation. 自由基抑制剂(叔丁醇)的加入,显著降低臭氧化反应去除2,4-D的效果,自由基参与的反应历程对于2,4-D的降解十分重要。
IRC were performed for the optimal reaction path and the suboptimal reaction path. 我们还对最优反应通道和次优反应通道所涉及的过渡态进行了IRC计算。
Study on Reaction Path of Synthesizing Ammonia by Heat-equilibrium Low-temperature Plasma Method 常温等离子体法合成氨的反应途径探讨
The main reaction path channel was detected in the reaction of metal ions in ground state and excited state with CS2. 确定了第一过渡金属离子与CS2的反应为插入-消去反应,找到了基态和激发态金属离子与CS2反应的主要通道。
Two-tier Optimization Method for Reaction Path Synthesis 反应路径综合的双层优化法
The thermodynamic calculation results show: when the pyrolysis temperature of toluene is relatively low ( below 1073K), C H bonds of the methyl on the benzene ring is broken firstly, and the reaction path of producing phenylmethyl is the main one ( path 1). 热力学计算结果表明:(1)当甲苯的热裂解温度相对较低时(773K左右),热力学计算结果首先支持苯环上甲基C-H键的断裂生成苄基自由基并继而生成联二甲苯的反应;
Through the analysis of the reaction activation energy curves, we find the best reaction path. 通过分析反应势能曲线,找到了最佳的反应路径。
Extensive electrochemistry and surface science researches have demonstrated that small Pt ensembles could facilitate the direct reaction path in formic acid electrooxidation, while the formation of CO poisoning intermediate need much larger Pt ensembles. 大量电化学和表面科学的研究证明较小的铂原子有利于甲酸通过直接氧化路径进行反应,而产生一氧化碳中毒产物则需要较大的铂原子组合。
From the combustion chemistry point of view, alkanes and hydrogen has different hierarchy, which controls the reaction rate, reaction path and products, accompanied with mass and heat transport. 从燃烧化学上讲,烷烃和氢气的化学反应机理不同,化学反应机理控制着反应速率、燃烧反应路径和产物,而这些反应伴随着物质输运和能量输运等。
All the transition states of each possible reaction path are found, and the most possible reaction path is confirmed by comparing each reaction barrier ( Ea). 求得各可能反应途径的过渡态,通过比较各可能反应途径所需反应势垒(Ea),确定了该反应的最佳途径,所得结论与实验相符,表明理论计算对指导HEDC的实验合成有助。
Compared to the method previously reported material ( quinolines and aromatics) did not need be further functionalized which shorten the reaction path, and improve the synthesis efficiency. 该方法相比之前的报道,原料(喹啉和芳烃)不需要进一步的官能化,缩短了反应路径,提高了合成效率。
The results indicate that in the gas phase and the liquid phase, the route D is the optimal reaction path. 计算表明在气相和液相下,路线D为优势路线。