基于反应能量学的多相催化机理推导系统

The illative system of mechanism for heterogeneous catalysis based on reactional energytics

通过对催化反应机理推导过程的描述和分析,建立相应的程序算法。在此基础上进行程序和与之配套的数据库设计,开发了基于反应能量学的催化机理推导系统(MDHCS 2.0),详细讨论了算法的相关细节,包括推理规则、数据结构和具体流程。最后用合成氨反应解离式途径对本系统作验证,得出了令人满意的结果。

With the analysis and description of mechanism of heterogeneous catalysis, we founded programmed arithmetic and designed correlative programmer and database. Thus, an illative system of mechanism for heterogeneous catalyst (MDHCS 2.0) has been developed. We discuss the correlative detail with of excruciating particularity, including the illative rules, the data structure and main flow chat, which are described as follows. The illative rules are the key of our system. We formulate nine illative rules according to reactional mechanism of heterogeneous catalysis and apply recursive process to found the illative tree. Then we use dynamic array to express the data structure of the illative tree. So the main flow chat is very clear-cut and fluent. At the end, we validated MDHCS 2.0 by dissociative pathway of ammonia synthesis and the result is content.