智能化基元反应动力学数据库的建立

DEVELOPMENT OF AN INTELLIGENT CHEMICAL KINETICS DATABASE

本文建立的智能化动力学数据库（NKDatabase），用户不但能检索到化学家们已经测定的大量的基元反应的动力学数据，还能进行未知反应动力学数据的理论估算，从而提供更多有实用价值的基元反应的动力学参数数值．使人们对复杂反应过程实现计算机模拟的可能性更大．

A new chemical kinetics database (named as NK Database) with some features of intelligence and the ability of calling other chemical kinetics database (such as NIST Database) has been developed. People can retrieve not only the experimental data, but for the estimated value of the chemical kinetics data which did not or can not be measured by experiments.