摘要
对于n≥3的多元单分子系统的化学反应途径,按自由能最速下降原则,在计算机上成功地进行了模拟。该法对复杂系统的反应研究、催化剂开发、反应器设计等具有指导意义。
A new kind of methods to calculate reaction path in ideal conditions, in which there is no restriction on compounds number N and the accumulative error does not exist, has been propeosed by this paper. According to the steepest descent principle of free energy,the reaction path of multicomponent (n≥3) monomolecular reaction system has been succesfully simulated on computer. The results calculated by this method from thermodynamics data agree with the kinetics experiments perfectly. This method is valuable in reaction study of complex system, catalyst development and reactor design.
出处
《计算机与应用化学》
CAS
CSCD
1992年第4期253-259,共7页
Computers and Applied Chemistry
关键词
化学反应
计算机模拟
单分子
Reaction path Free energy Steepest descent principle
