摘要
计算机辅助催化剂设计方法可分为三类,即数学模型法、专家系统法和混合法。数学模型法提供的信息确定,有助于推动催化理论的发展;专家系统法继承专家的经验,有助于以后的催化剂设计,混合法结合数学模型法和专家系统法的特点,是辅助催化剂设计最有效的手段。
The methods of computer-aided catalyst design can be classified into the method of simulation with mathematical model,the method of expert system and the combined method.Generally,the method of simulation with mathematical model provides deterministic information,which is more useful for the development of the catalytic theory.The method of expert system accumulates the inheritance of catalytic experience of experts,which is more useful in the later design of catalyst.The combined method integrates the advantages of both methods,it is the most effective method in catalyst design.
出处
《计算机与应用化学》
CAS
CSCD
1996年第4期241-244,256,共5页
Computers and Applied Chemistry