Computer Simulation Study Of Hydrogen Storage In The Carbon Nanotubes

'l'l]is a1.ticle lirsII}' gcl1c1.illi/cLl tl]c stl'tICtllre ()I' c;ll-[)()l1 l1llllotubes (CN'lk), itsapPlicatiolls, al1d tl1e tlcvcl()1,l1leIlt ()I' tllc I'cIilIcLl l'csc;ll-cIl ill)()(lt Ilytlr()gell s1ol'ageil1 CN'ls. Ilascd ()l1 tllcsc tl1c gI'l1l1L1 c;1[1()l1icl1l tt l()l1tc ('1lrl() siI11tllllti()l1s ((itfMC)are used to simulate tlle adsorptioll ()f l1y(lrogcl1 ill CN'lk. We g()t lnany uscli1l al1dilllportant results a11d gave tIle scllcl1lc.Firstly, we introduced tllc sl,ccies ol' CN'lk accordil1g to the CN'ls productioll,such as zigzag tubule, arl11c1lair tubulc, chiral tubule, ll1ulti-walled nanotubes(MWNT), and carbo11 na11otube array.SecondIy, the develoPllleIlt of hydrogel1 storage iIl CNTS 11as been reviewedbriefly both experin1e11tally alld tl1eoretically. We gave the summary of experi-mental report about llydrogel1 storage in CN'fS. On tl1e theoretical study, weintroduced some ack11owleLlged conclusio11.ThirdIy, we il1vestigated tI1e capability of hydrogen storage i11 CNTS and gotsome new conclusion. The sil11ulatioll arithl11etic and t11e potential model wereallalyzed. 1'he nul1lber density of lI2 was adopted to express the caPability ofhydrogen storage i11 CN'ls. 'l11e el1hct of Icl1gth al1d diaIlletel; each kind ofsingle-walled nanotubes (SWN'l), was considered fOr l1ydrogen storage. Ourresults show that tl1e maxill1ul11 value of l1ul11bcr dcnsity of H2 was 1ocated theregion frOm D=4.0nln to D=5.0l1ln. W11cn tl1e dialllcter was flxed, 1he storageamount of Il2 linearIy augl1lel1ted witl1 the tube's Icngtll increasing. 1'hlxiughtracing large of H2, we got tlle axial alld radial distribution Gfhydrogen storage il1t1le CNT. Solne tl1eoretical exp1aintio11s xvcrc nladc pre1il1linary. We also inves-tigated the capability of I1ydrogen stol'age i11 MWNT alld tbulld SWNT was betterthan MWNT fOr l1ydrogen storage. In addition, xxe discussed some questiollsrelated hydrogen storagc tvitl1 cl1c111ictll Potcl1tial, tel11perature and surfaceconfiguration.Lastly, we presel1ted tl1e propc)sal of tl1c lblloxving work.All in all, CN'fS is ollc kil1Ll of l1lore clIbctive 111aterial for hydrogell storage,its appIication in using new e11ergy source shoLIld be wide alld ilnportant. Therehave much research of theoretical study and tecl111ology iml7roveIUent in the ftIture.However, the computer sill1tIl[lti()n 1br hydrogcl1 storage in CN'lk is one of tl1emost effective and important l1]etll()L1s.- 2 -...