co2在离子液体与小分子溶剂中溶解度的分子模拟-研究

《co2在离子液体与小分子溶剂中溶解度的分子模拟-研究》由会员上传分享，免费在线阅读，更多相关内容在学术论文-天天文库。

1、北京化工大学硕士学位论文对比模拟数据和文献值，我们发现本文模拟值比实验值偏小但是不存在数量级的差别，进而说明，我们此前开发的联合原子力场能够较好第表达离子液体的热力学行为。通过绘制离子液体溶解体系中C02分子和阴阳离子的径向分布函数(RDF)，我们发现，在C02吸收过程中，阴离子对溶解度的影响大于阳离子。此外，作为对照和补充，本文也模拟了C0。气体在小分子有机溶剂中的溶解行为。关键词：离子液体，二氧化碳，小分子有机溶剂，分子动力学模拟，蒙特卡洛模拟，吉布斯系综，汽液相平衡ABSTRACTMOLECULARSIMULATIONONDISSOLUTIONBEHAVIOROFC02I

2、NIONICLIQUIDSANDSMALLMOLECUARORGANICSOLVENTWiththeincreasingthreatenofglobalwarming，carbondioxideiswidelyacceptedasthemaingreenhousegas．Thecarboncaptureandstorage(CCS)technologiesisconsideredasapromisingmethodtoachievethegoalofreductioninC02emissions．Nowadaysmoreandmoreresearchgroupsdevotedt

3、odevelopingnewCOzcapturetechnologies．Butrelativelyfewhavegainedanymeasureofacceptancefromanindustrialviewpoint．Ionicliquids(ILs)arecommonlydefinedasliquidswhicharecomposedentirelyofionswithameltingpointneartheroomtemperature．Becauseofitsuniquecharacteristics，i．e．，wideliquidrange，thermalstabi

4、lity,negligiblevaporpressure，tunablephyrsico．chemicalcharacterandhighC02solubility,ionicliquidsisconsideredtobeabetterchoiceforC02capture．HowevertherearestillmuchuncertaintiesabouttheionicliquidswhenusedasasolventforC02capture．Fortunatelywiththerapidprogressingofcomputertechnologies，molecula

5、rsimulationmethodisconsideredasaexcellentmethodtosolvetheseproblems．Inthiswork，moleculardynamicsimulationmethodandmontecarlosimulationmethodwereusedincombination．C02solubilitiesin【Bmim】[PF6]，[Bmim][BF4]，[Bmim][Ac]，[Bmim][Tf2N】weremeasured．respectively,attemperatureof283．15K，298．15K，323．15K，a

6、nd348．15Kandpressurerangefrom1MPato2MPa．Gassolubilitiesweredeterminedfromequilibriumstagedata．Presentandliteraturedatawerefiredtodeterminegroupsegmentnumbersandinteractionenergyparametersbetweengroups．TheagreementbetweendataandcalculaterIIIsolubilitieswerefoundgenerallygoodforionicliquidwith

7、1-alkyl-3。methylimidazoliumcationand[PF6]，[BF4]，[Ac】and[Tf2N]anions．OtherwisebymeansofcomparingRDFbetweensoluteandions，wefindthatwhendissolvingimportantrolethancations．■●●●●-●一inionicliquids，anionspalyamoreMoreover,wealsocalculatedtheofC02insmallmo