Mechanism Of Interaction In Ethane,Propane And Their Mixtures

As the demand of ethylene increases year by year,there has been a phenomenon that cracking raw materials are relatively hard up,and the types of raw materials increase.Frequent changes of raw materials composition in switching between different materials makes the methods of raw materials experimental evaluation becomes cumbersome,which increases the difficulty of optimizing ethylene production.In addition to the traditional experimental evaluation method is time-consuming and expensive,through numerical simulation method,using reliable mathematical models of simulating hydrocarbons cracking to simulate the law of raw pyrolysis can help solve the above problems,and optimize industrial operation.The reaction kinetics model to describe the law of raw pyrolysis is the key to the accuracy of numerical simulation,so depending on the material characteristics,people established a variety of methods which study the pyrolysis kinetic models to study the law of raw pyrolysis.Pyrolysis reaction models are divided into empirical kinetic model,molecular reaction kinetic model and radical mechanism model.From years of application,the three models used for raw material optimization has poor calculation accuracy problem.This paper proposes a new method which combine molecular simulation with self-built one-dimensional technology mathematical model,and applied it in studying mixing ethane and propane pyrolysis kinetic mechanism.First,make activation energy and pre-exponential factor for each elementary reaction of ethane and propane pyrolysis,which are from Materials Studio molecular modeling software,as kinetic mechanism model.Respectively quantitative analyze the reaction mechanism of each and the overall reaction path of ethane,propane pyrolysis;Secondly,calculate after mixing ethane and propane radical reactions,obtain the product distribution and the variation of the concentration of free radicals,and compare them with separate pyrolysis data;Finally,by analyzing and related calculations of the variation of reaction products and radicals,Obtained radical interaction mechanism of mixing ethane and propane pyrolysis.The results show that the new method which is used to study thermal cracking reaction mechanism of ethane,propane and their mixtures is feasible,getting detailed cracking mechanism of ethane,propane cracking alone.On this basis,carry out a detailed study of mixed cracking,and explain the mechanism of interaction between ethane and propane.