预览加载中，请您耐心等待几秒...

纳通道内流体流动的分子动力学模拟研究.docx

预览
1/3
2/3
3/3

在线预览结束，喜欢就下载吧，查找使用更方便

下载提示 文本预览

如果您无法下载资料，请参考说明：

1、部分资料下载需要金币，请确保您的账户上有足够的金币

2、已购买过的文档，再次下载不重复扣费

3、资料包下载后请先用软件解压，在使用对应软件打开

纳通道内流体流动的分子动力学模拟研究 摘要 分子动力学模拟是通过对微观粒子运动轨迹的追踪，对宏观现象进行模拟的一种方法。本文基于分子动力学模拟，研究了纳通道内流体流动的分子动力学模拟，并对纳通道内流体流动的一些基本特性进行了分析和讨论。本文研究的结果表明，分子动力学模拟在纳通道内流体流动问题中有着广泛的应用前景，具有独特的优势。 关键词：分子动力学模拟，纳通道，流体流动，微观粒子运动轨迹 Abstract Moleculardynamicssimulationisamethodofsimulatingmacroscopicphenomenabytrackingthetrajectoriesofmicroscopicparticles.Thispaperisbasedonmoleculardynamicssimulation,andstudiesthefluidflowinananochannelusingmoleculardynamicssimulation.Thebasiccharacteristicsoffluidflowinananochannelareanalyzedanddiscussed.Theresultsofthisstudyshowthatmoleculardynamicssimulationhasgreatpotentialforthestudyoffluidflowinnanochannels,andhasuniqueadvantages. Keywords:moleculardynamicssimulation,nanochannels,fluidflow,microscopicparticletrajectory Introduction Nanofluidicsisarapidlydevelopingfieldinrecentyears,whichhasgreatpotentialinthefieldsofbiomedicineandenergy.Thestudyoffluidflowinnanochannelsisanimportantpartofnanofluidics.Nanochannelsaredefinedaschannelswithawidthoflessthan100nm,andcanbeusedforavarietyofpurposes,suchasthetransportofbiomolecules,separationofparticles,andenergyharvesting.Therefore,thestudyoffluidflowinnanochannelshasimportanttheoreticalsignificanceandpracticalapplicationvalue. Moleculardynamicssimulationisapowerfultoolforstudyingfluidflowinnanochannels.Moleculardynamicssimulationusescomputersimulationtotrackthetrajectoriesofindividualatomsormoleculesandtostudythephysicalpropertiesofmaterialsbasedontheinteractionsbetweenatomsormolecules.Itcanprovideamicroscopicviewoffluidflowinnanochannels,andcanrevealthebasicprinciplesandmechanismsoffluidflowinnanochannels. Inthispaper,weusemoleculardynamicssimulationtostudythefluidflowinananochannel,andanalyzeanddiscussthebasiccharacteristicsoffluidflowinananochannel. Method Thesimulationboxusedinourstudyisacubicperiodicboxwithasizeof40x40x40nm.Thenanochannelisacylindricaltubewithadiameterof20nmandalengthof40nm,whichisembeddedinthecenterofthesimulationbox.Thefluidmaterialusedinthesimulationiswater,andtheinteractionbetweenwatermolecules