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为向复杂化学及相平衡研究提供优质计算方法,初步引入人工智能,并扩大算法的适用范围,以四个通用计算方法程序为基础建立了一个多相多组元平衡计算程序包(PPEC)。它主要由四个模块组成——通用算法模块,热力学模型模块,转换接口模块和算法推荐模块。PPEC有下述四个功能: 1.它具有四个通用算法RVCS、SVMP、M—SVMP和GCG。用户可任选一个解决问题并能与适当的热力学模型(如UNIFAC、UNIQUAC、NRTL等)相联。 2.程序包自动向用户推荐对特定体系适应性最佳的算法。 3.(1)对一个复杂体系求取用户所希望的一组独立反应方程。(2)计算反应进度。 4.通过几个转换接口程序,用户可以方便地使用PPEC并可处理部分动力学因素的影响。
In order to provide high-quality computational methods for complex chemistry and phase equilibrium research, and initially introduce artificial intelligence and expand the scope of application of the algorithm, a multi-phase and multi-component balanced computational package (PPEC) was established based on four general computational methods. It is mainly composed of four modules - common algorithm module, thermodynamic model module, conversion interface module and algorithm recommendation module. PPEC has the following four functions: 1. It has four common algorithms RVCS, SVMP, M-SVMP and GCG. The user can choose one to solve the problem and can be associated with the appropriate thermodynamic model (such as UNIFAC, UNIQUAC, NRTL, etc.). 2. The package automatically recommends to the user the best adaptive algorithm for the particular system. 3. (1) Find a set of independent reaction equations desired by the user for a complex system. (2) calculate the progress of the reaction. 4. Through several conversion interface programs, users can easily use PPEC and can handle the influence of some dynamic factors.