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1、物理化学学报(WuliHuaxueXuebao)AugustActaPhys.-Chim.Sin.2011,27(8),1839-18461839[Article]www.whxb.pku.edu.cn基于粗粒化模型对有机溶剂的分子动力学模拟11,2111许佩军唐媛媛张静张知博王昆32,*1,*邵颖沈虎峻毛英臣(1辽宁师范大学物理与电子技术学院,辽宁大连116029;2中国科学院大连化学物理研究所,辽宁大连116023;3大连海事大学物理系,辽宁大连116026)摘要:在基于Boltzmann分布对四种基本构象进行MonteCarlo取样后,通过与全原子模型的范德华势比较得到了G
2、ay-Berne(GB)参数.又在对用量化计算得到的分子体系的电势进行电荷、偶极矩和四极矩的拟合后,得到了电多极展开势(EMP)参数.利用得到的粗粒化参数,基于粗粒化模型,对CHCl3及四氢呋喃(THF)两种有机溶剂进行了分子动力学模拟(MDS),并将结果同全原子模拟进行了比较.计算结果表明用粗粒化模型从整体上能重复全原子模型的模拟结果,但在某些细节的计算与全原子模型有偏差,其原因可能是目前工作仅考虑了单位点情况,为此今后在对具有复杂结构的分子进行粗粒化模拟时还应考虑合理放置及增加相互作用位点.关键词:粗粒化模型;Gay-Berne势;电多极展开势;径向分布函数;分子动力学模拟中
3、图分类号:O645;O641MolecularDynamicsSimulationofOrganicSolventsBasedontheCoarse-GrainedModel11,2111XUPei-JunTANGYuan-YuanZHANGJingZHANGZhi-BoWANGKun32,*1,*SHAOYingSHENHu-JunMAOYing-Chen(1SchoolofPhysicsandElectronicTechnology,LiaoningNormalUniversity,Dalian116029,LiaoningProvince,P.R.China;2Dalian
4、InstituteofChemicalPhysics,ChineseAcademyofSciences,Dalian116023,LiaoningProvince,P.R.China;3DepartmentofPhysics,DalianMaritimeUniversity,Dalian116026,LiaoningProvince,P.R.China)Abstract:ToobtainGay-Berne(GB)parameters,wecarriedoutMonteCarlosamplingoffourreferenceconfigurationsbasedontheBoltz
5、manndistribution.AftercomparingwiththevanderWaalspotentialwithintheall-atommodelweobtainedtheGBparameters.Alsobyfittingthecharge,dipole,andquadrupolewiththeelectricpotentialobtainedfromquantumchemicalcomputationswithGaussian03weobtainedtheelectricmultipolepotential(EMP)parameters.WiththeGB-EM
6、Pparameterswethencarriedoutmoleculardynamicssimulations(MDS)forCHCl3andtetrahydrofuran(THF)basedonthecoarse-grained(CG)model.Comparedwiththeall-atommodel,theCGmodelcanreproducethesimulationresultsonthewhole,buttherearesomedeviationsinthesimulationsinsomedetails.Thereasonisthatweonlytakeoneint
7、eractionsiteintoaccountinthiswork.Therefore,formorecomplicatedmoleculesitisnecessarytotaketheplacementoftheinteractionsitesintoaccount.Additionally,themulti-sitessituationisalsoconsideredintheMDSwithintheframeofthecoarse-grainedmodel.KeyWords
