Establishment Of Binary Interaction Parameters Database

The chemical industry has always been the mainstay of national economic development.In many years of production experience,people have accumulated a large number of empirical models and empirical parameters.The binary interaction parameter is an important physical property data of chemical industry among many empirical parameters.Due to the different interactions with pure component mixture,it is necessary to introduce interaction parameters into the mixture system to modify the interaction between different molecules.The establishment of database system effectively solves the problem that only experiments or literature can be used to obtain empirical parameters.This research work is based on the analysis of the domestic and foreign chemical database research progress,combined with the thermodynamic models commonly used in chemical simulation process,to analyze and study the interaction parameters in the model.With reference to a number of published literatures,the interaction parameter data of 7 kinds equations of state and 4 kinds of activity coefficient models were collated and collected.In addition,the processing method of Henry's component in the calculation of phase equilibrium was studied,and 50 kinds of Henry's component temperature-related parameters with water as solvent were collected and sorted.Using SQLite database technology,a database of 23900 pairs of interaction parameters and 635 pairs of groups was established.The database module supporting CAPE-OPEN(CO)standard is developed.The database module can be embedded in any chemical simulation software supporting the standard,which realizes the information sharing and utilization between different software.C++ language combined with MFC language is used to develop the user interface,which enables users to find,add and modify data.At the same time,the data regression function module is developed,which can realize the thermodynamic consistency test of phase equilibrium data and the regression of interaction parameters.The C+ + program of database module and parameter regression function module is compiled into DLL file,and the information transfer among user interface,database system and parameter regression module DLL is realized by using hybrid programming technology and SQLite database technology.In order to verify the reliability of the parameters in the database,the database was embedded in the self-developed process simulation software to perform simulation calculations of actual industrial devices.The simulation results were compared with the actual data and Aspen Plus simulation results,and the relative error was within 5%.It shows that the developed binary interaction parameter database can meet the needs of chemical process simulationThe establishment of binary interaction parameter database not only contributes to the development of basic theoretical research in China,but also promotes the development of process simulation software in China.