基于CAPE-OPEN标准的Gibbs反应器单元模块开发

详细信息    查看全文 | 推荐本文 |

英文篇名：Development of Gibbs reactor unit module based on CAPE-OPEN standard 作者：郑俊强 ; 孙晓岩 ; 王建平 ; 曹晓荣 ; 项曙光 英文作者：ZHENG Junqiang;SUN Xiaoyan;WANG Jianping;CAO Xiaorong;XIANG Shuguang;Process Systems Engineering Institute, Qingdao University of Science and Technology;Petro-Cyber Works Information Technology Company Limited Shanghai Branch;School 0f Chemistry and Chemical Engineering, Qilu Normal University; 关键词：Gibbs反应器 ; Gibbs自由能最小 ; Rand法 ; CAPE-OPEN 英文关键词：Gibbs reactor;;minimization of Gibbs free energy;;Rand method;;CAPE-OPEN 中文刊名：JSYH 英文刊名：Computers and Applied Chemistry 机构：青岛科技大学过程系统工程研究所;石化盈科信息技术有限责任公司上海分公司;齐鲁师范学院化学与化工学院; 出版日期：2019-02-28 出版单位：计算机与应用化学 年：2019 期：v.36 基金：国家自然科学基金资助项目(21476119);; 山东省重大科技创新工程项目(2018CXGC1102) 语种：中文; 页：JSYH201901003 页数：7 CN：01 ISSN：11-3763/TP 分类号：19-25

摘要

Gibbs反应器单元模块是以Gibbs自由能最小为原理计算化学反应平衡和相平衡,在化工流程模拟计算中具有重要地位。通过在Rand法中引入拉格朗日乘子并结合最速下降法建立Gibbs反应器单元模块的数学模型,采用C++语言和COM组件技术,开发了遵循CAPE-OPEN标准的Gibbs反应器单元模块。通过两个实例模拟验证所开发单元模块并将计算结果并同化工流程模拟软件AspenPlus进行对比。结果表明,所开发的Gibbs反应器单元模块能够有效模拟汽液相化学反应过程,并且计算结果与Aspen Plus基本一致,从而验证该单元模块具有较高的准确性和可靠性。
        The Gibbs reactor unit module calculates the chemical reaction equilibrium and phase equilibrium based on the principle of the minimum Gibbs free energy and plays an important role in the simulation calculation of chemical processes. By introducing the Lagrange multipliers in the Rand method and combining the steepest descent method to establish the mathematical model of the Gibbs reactor unit module, using the C++ language and COM component technology, the Gibbs reactor unit module is developed based on the CAPEOPEN standard. The developed unit module were tested by two examples simulation and the calculated results were compared with the chemical process simulation software Aspen Plus, the results show, the developed Gibbs reactor unit module can effectively simulate the vapor-liquid chemical reaction process, and the calculated results are basically the same as those of Aspen Plus. It shows that the unit module has high accuracy and reliability.

引文

1郑小青,魏江,葛文峰,等.通用Gibbs反应器的机理建模和求解方法[J].计算机工程与应用,2014,50(19):241-244.
    2 White W B,Johnson S M,Dantzig G B.Chemical equilibrium in complex mixtures[J].The Journal of Chemical Physics,1958,28(5):751-755.
    3 Gordon S,Mc Bride B J.Computer program for calculation of complex chemical equilibrium compositions and applications.Part I:Analysics[J].1994.
    4 Fang Wu,Shiquan Wu.A modified Frank-Wolfe algorithm and its convergence properties[J].Acta Mathematicae Applicatae Sinica,1995,Vol.11(3),285-291.
    5 George B,Brown L P,Farmer C H,et al.Computation of multicomponent,multiphase equilibrium[J].Industrial&Engineering Chemistry Process Design and Development,1976,15(3):372-377.
    6王武谦,方晨昭,韩方煜.多相多组分化学平衡模拟的研究(自由能最小法)[J].计算机与应用化学,1990,4:259-267.
    7林金清,李浩然,韩世钧.应用遗传算法求解含化学反应的相平衡[J].化工学报,2002,6.
    8李国栋.基于Gibbs自由能最小法的反应过程优化设计的研究[D].青岛:中国海洋大学,2007.
    9 Gautam R,Seider W D.Computation of phase and chemical equilibrium:Part I.Local and constrained minima in Gibbs free energy[J].AIChE,Journal,1979,25(6):991-999.
    10 Gautam R,Seider W D.Computation of phase and chemical equilibrium:Part II.Phase-splitting[J].AIChE,Journal,1979,25(6):999-1006.
    11 Gautam R,Seider W D.Computation of phase and chemical equilibrium:Part III.Electrolytic solutions[J].AIChE,Journal,1979,25(6):1006-1015.
    12 White C W,Seider W D.Computation of phase and chemical equilibrium:Part IV.Approach to chemical equilibrium[J].AIChE,Journal,1981,27(3):466-471.
    13 Seider W D,Gautam R,White C W.Computation of phase and chemical equilibrium:A review[M].1980.
    14 Baten J V,Szczepanski R.A thermodynamic equilibrium reactor model as a CAPE-OPEN unit operation[J].Computers&Chemical Engineering,2011,35(7):1251-1256.
    15刘宽,王铁刚,曹祖宾,王莉.化工流程模拟软件的介绍与对比[J].当代化工,2013,42(11):1550-1553.
    16 Colan.CAPE-OPEN Unit Operation Specifications[EB/OL].www.colan.org,2014.
    17蔡振兴.基于CAPE-OPEN的化工过程模拟系统开发[D].青岛科技大学,2014.
    18刘博谦,宋泓阳,陈玉石,等.基于CAPE-OPEN标准的反应组件开发[J].计算机与应用化学,2017,34(03):222-226.
    19孙兰义.化工流程模拟实训-Aspen Plus教程[M].北京:化学工业出版社,2013.