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利用VB6.0语言开发多相催化的催化剂设计应用软件(HCMDS1.0)。该软件基于UBI-QEP 的理论方法,采用模块化设计,其功能模块有三:一是数据库模块,利用该模块可以实现气相解离键键能以及小吸附基团在各种过渡金属表面吸附热的查询、添加与修改;二是化学吸附热计算模块,利用该模块可以调用数据库中的数据对不同吸附方式的吸附热进行计算;三是基元反应的活化能垒计算模块,利用该模块可以对基元反应进行反应能量学计算,进而分析其反应的难易与历程。利用该系统可实现多相催化反应的催化剂优选和机理探讨。程序编写采用了Ac-cess 动态数据库和面向对象的编程技术,界面友好,运行稳定可靠。
Utilizing VB6.0 language to develop heterogeneous catalyst design application software (HCMDS1.0). The software is based on the UBI-QEP theoretical method and adopts modular design. The software has three functional modules: one is the database module, which can be used to inquire the gas phase dissociation bond energy and the adsorption heat of small adsorption groups on various transition metal surfaces, Add and modify; Second, chemical adsorption heat calculation module, the module can call the data in the database to calculate the adsorption heat of different adsorption methods; third is the activation reaction barrier calculation module, the use of the module can be primitive The reaction is carried out by reaction energetics calculation, and then the reaction of the reaction is easy and history. The system can be used to achieve heterogeneous catalytic reaction catalyst optimization and mechanism. Programming using Ac-cess dynamic database and object-oriented programming technology, friendly interface, stable and reliable operation.