计算机模拟MCM-41沸石分子筛吸附CO性能的研究

题目：计算机模拟MCM-41沸石分子筛吸附CO性能的研究完成日期：2013年6月计算机模拟MCM-41沸石分子筛吸附CO性能的研究摘要：MCM-41是M41S族中的典型代表,它具有六方有序的孔道结构，孔径尺寸可随合成时加入导向剂及合成件的不同在(1.5～10)nm之间变化，MCM-41孔径均匀，具有较高的比表面积(1000m2/g)和大的吸附容量(0.7mL/g)，有利于有机分子的自由扩散。是优良的催化剂载体。这种新型的介孔分子筛具有稳定的骨架结构、孔道规则排列有序、孔径分布窄等优点，填补了大分子催化材料的空缺。相较于老式的沸石分子筛材料，MCM-41介孔分子筛最大的优势就在于：MCM-41介孔分子筛的孔径大大超出了常规沸石分子筛（孔径小于1.5nm的孔径范围）。MCM-41被广泛用于吸附、分离、催化等领域由于其理想的结构，可用于现有吸附理论的检验和发展。该课题的最大意义在于，可以将研究结果应用于汽车尾气中CO去除，工业废气中CO的分离，煤矿坑道气中CO的分离和去除以及CO气体的浓缩等等。本文使用计算机，运用MaterialStudio4.3软件建立了MCM-41沸石分子筛和CO分子模型，并采用巨正则蒙特卡罗（GCMC）分子模拟法模拟了在不同温度和力场条件下，MCM-41沸石分子筛对CO的吸附量，并通过对数据的对比分析，得出了吸附量与温度、压力、力场之间的关系，为MCM-41沸石分子筛在实际生产中的应用奠定了一定的基础。关键词：MCM-41沸石分子筛；巨正则蒙特卡罗（GCMC）；吸附；分子模拟ComputersimulationofMCM-41zeolitemolecularsieveadsorptionperformanceoftheCOAbstract:MCM-41isatypicalrepresentativeoftheM41Sfamily,Ithassixpartyorderedporestructure,MCM-41hasuniformaperture,highspecificsurfacearea(1000m2/g)andlargeradsorptioncapacity(0.7ml/g),isconducivetothefreediffusionoforganicmolecules.It’sagoodcatalystcarrier.Thisnewtypeofmesoporousmolecularsievehasthestableskeletonstructure,channelrulesorderly,narrowporesizedistribution,etc;tocompensateforthelossofthemacromoleculecatalyticmaterials.Comparedwiththeoldmaterialofzeolitemolecularsieves,MCM-41mesoporousmolecularsieveisthat:thebiggestadvantageofMCM-41mesoporousmolecularsieveapertureisgreatlybeyondtheconventionalzeolitemolecularsieves(poresizelessthanthediameterof1.5nmrange).Duetoitsidealstructure,MCM-41waswidelyusedinadsorption,separation,catalysisandotherfields.Inaddition,itcanbeusedfortheinspectionofexistingadsorptiontheoryanddevelopment.ThegreatestsenseofthesubjectisthattheresultscanbeusedintheautomobilecollectCO,COseparationinindustrialwastegas,thecoalminetunnelCOinthegasseparationandremovalandCOgasenrichment,andsoon.Inthispaper,usingthecomputerandtheMaterialStudio4.3softwareestablishedtheMCM-41zeolitemolecularsieveandCOmoleculemodel,andusinggrandcanonicalmontecarlo(GCMC)molecularsimulationmethodissimulatedunderdifferentconditionsoftemperatureandforcefield,MCM-41zeolitemolecularsieveadsorptionofCO,andthroughthecomparisonandanalysisofdata,theadsorptionquantityisobtainedandtherelationshipbetweenthetemperature,pressure,forcefieldofMCM-41zeolitemolecularsieveintheactualproductionapplicationlaidacertainfoundation.Keywords:MCM-41zeolitemolecularsieve;GrandCanonicalEnsembleMonteCarlo(GCMC);Adsorption;Molecularsimulation目录一、绪论...........................................................................................................................................11.1课题研究的背景.................................................................................................................11.2课题研究的目的和意义.....................................................................................................21.3国内外相关课题的研究现状.............................................................................................31.4选题依据及论文设想.........................................................................................................6二、MCM-41沸石分子筛.............................................................................................................82.1MCM-41沸石分子筛的结构.............................................................................................82.2MCM-41沸石分子筛结构模型的建立.............................................................................92.3MCM-41沸石分子筛的吸附原理...................................................................................122.4MCM-41沸石分子筛的实验室制备...............................................................................122.4.1实验仪器及药品....................................................................................................131.实验仪器......................................................................................................................132.实验药品..................................................................................................................132.4.2实验部分...............................................................................................................132.5MCM-41沸石分子筛的应用...........................................................................................14三、计算软件和理论计算方法.....................................................................................................173.1计算软件---MaterialStudio.............................................................................................173.1.1诞生背景................................................................................................................173.1.2软件概况................................................................................................................173.1.3模块简介................................................................................................................173.1.4力场简介................................................................................................................193.2理论计算方法---GCMC..................................................................................................223.3计算过程......................................