Study On The Calculation Method And System Realization Of The Adsorption Of Small Molecules On ZIF-8

ZIF-8 material is a typical metal organic framework material has attracted great attention in the energy reserves,calculated to predict material adsorption ability through the adsorption capacity of ZIF-8,toguide its correct and effectiveapplication,this method is widely used in the development of new materials.In order to facilitate the general research on the adsorption of organic frameworks,combining with computer simulation method,the research and development of convenient operation and accurate calculation results of the software system is very necessary.Based on the investigation and analysis of user requirements,this paper determines the system's functional requirements,data requirements and so on.Firstly,this paper studied the Grand Canonical Monte Carlo(GCMC)method and abstracted the corresponding mathematical model.In order to calculate the adsorption capacity of ZIF-8 materials for small molecules,this paper analyzed and designed an algorithm based on GCMC,and taked CH4 as an example to verify the correctness of the algorithm.The resultshow that the calculated data in this paper is lower than the traditional experimental data in the field of materials.Therefore,based on the particle swarm optimization algorithm to optimize the parameters of the force field,the final calculated results coincide with the experimental values.Secondly,the adsorption amount of CH4 in ZIF-8 was calculated at 350,270,240 and 200K temperatures.The results are in good agreement with the experimental values,which further verify the validity of the optimized force field parameters.In order to calculate the adsorption amount of ZIF-8 materials to the guest molecules with complex configuration,the GCMC method is extended after considered the spatial orientation of the molecule,and then a spatial orientation search algorithm was proposed.The algorithm calculates the minimum energy of the interaction between ZIF-8 backbone and molecules to identify the position and orientation of the guest molecules relative to the ZIF-8 backbone.Taking C2H6 as an example,the Result show that the trend of adsorption isotherm curve is consistent with the expectation.In addition,considering the effect of intermolecular electrostatic force,the GCMC method is extended again,and adding calculation of electrostatic energy into energy calculation.Taking CO2 as an example,the results show that the extended algorithm seriously underestimates the adsorption of ZIF-8 on complex small molecules.Therefore,the force field parameters in the algorithm are optimized and calculated again.The calculated results are consistent with the traditional experimental values of the materials science,and the result show that the algorithm is correct.Finally,using Visual Studio 2010 integrated development tools and C#language,realized the computing system of the amount of ZIF-8 adsorption material for small molecules,the system can accurately calculate the adsorption capacity of ZIF-8 material of the guest molecules,provides a convenient and reliable platform for study on the adsorption properties of materials for the future.